 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.04.07  15:14:16
 running on  144 total cores
 distrk:  each k-point on  144 cores,    1 groups
 distr:  one band on NCORE=  24 cores,    6 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   SYSTEM = GaN 553 MD
   NCORE = 24
   ISMEAR = 0
   SIGMA = 0.05
   SYMPREC = 0.001
   ISYM = 0
   LREAL = AUTO
   ALGO = Fast
   EDIFF = 0.0002
   ENCUT = 400
   IBRION = 0
   ISIF = 0
   ISPIN = 2
   LASPH = True
   LMAXMIX = 4
   LORBIT = 11
   LWAVE = False
   MAGMOM = 300*0.6
   NELM = 100
   NSW = 1000
   POTIM = 1
   PREC = Accurate
   NWRITE = 0
   NBLOCK = 10

 POTCAR:    PAW_PBE Ga 08Apr2002                  
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Ga 08Apr2002                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE N 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 14.36
 optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.12,116.47] Ry 
 Optimized for a Real-space Cutoff    1.46 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.197    81.156    0.11E-03    0.10E-03    0.46E-07
   0      9    10.197    65.205    0.11E-03    0.11E-03    0.47E-07
   1      8    10.197    44.874    0.19E-03    0.28E-04    0.13E-06
   1      8    10.197    25.010    0.20E-03    0.22E-04    0.14E-06
   2      8    10.197     5.217    0.15E-03    0.18E-03    0.57E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.70 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.61E-04    0.98E-04    0.61E-06
   0     10    10.053    66.151    0.60E-04    0.98E-04    0.61E-06
   1     10    10.053     8.350    0.17E-03    0.71E-03    0.45E-05
   1     10    10.053     5.531    0.18E-03    0.77E-03    0.49E-05
  PAW_PBE Ga 08Apr2002                  :
 energy of atom  1       EATOM=  -58.8688
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
 
 
 POSCAR: Ga150 N150
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ga150 N150
  positions in direct lattice
  velocities in cartesian coordinates
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.067  0.133  0.333- 286 1.97 226 1.97 229 1.97 152 1.98  77 3.21  76 3.21 137 3.21  80 3.21
                           136 3.21  79 3.21  73 3.22  19 3.22   4 3.22  13 3.22  61 3.22  16 3.22
   2  0.067  0.133  0.666- 287 1.97 230 1.97 227 1.97 153 1.98  78 3.21  80 3.21 138 3.21 137 3.21
                            81 3.21  77 3.21  20 3.22  74 3.22   5 3.22  62 3.22  14 3.22  17 3.22
   3  0.067  0.133  1.000- 288 1.97 228 1.97 231 1.97 151 1.98 136 3.21  76 3.21  79 3.21  81 3.21
                           138 3.21  78 3.21  75 3.22  21 3.22   6 3.22  15 3.22  18 3.22  63 3.22
   4  0.067  0.333  0.333- 289 1.97 229 1.97 232 1.97 155 1.98  80 3.21 140 3.21  83 3.21  79 3.21
                           139 3.21  82 3.21  61 3.22  22 3.22   1 3.22   7 3.22  19 3.22  64 3.22
   5  0.067  0.333  0.666- 230 1.97 233 1.97 290 1.97 156 1.98  83 3.21  80 3.21 140 3.21 141 3.21
                            81 3.21  84 3.21  23 3.22  62 3.22   8 3.22   2 3.22  20 3.22  65 3.22
   6  0.067  0.333  1.000- 231 1.97 234 1.97 291 1.97 154 1.98  79 3.21 139 3.21  81 3.21  82 3.21
                            84 3.21 141 3.21  24 3.22  63 3.22   3 3.22   9 3.22  21 3.22  66 3.22
   7  0.067  0.533  0.333- 232 1.97 235 1.97 292 1.97 158 1.98  83 3.21  82 3.21  86 3.21  85 3.21
                           143 3.21 142 3.21  64 3.22  25 3.22   4 3.22  10 3.22  67 3.22  22 3.22
   8  0.067  0.533  0.666- 233 1.97 236 1.97 293 1.97 159 1.98  83 3.21  84 3.21  86 3.21 144 3.21
                            87 3.21 143 3.21  26 3.22  65 3.22   5 3.22  11 3.22  23 3.22  68 3.22
   9  0.067  0.533  1.000- 234 1.97 294 1.97 237 1.97 157 1.98  82 3.21 142 3.21  84 3.21  85 3.21
                            87 3.21 144 3.21  66 3.22  27 3.22   6 3.22  24 3.22  12 3.22  69 3.22
  10  0.067  0.733  0.333- 235 1.97 238 1.97 295 1.97 161 1.98  86 3.21 146 3.21  89 3.21  85 3.21
                            88 3.21 145 3.21  67 3.22  28 3.22  13 3.22  70 3.22   7 3.22  25 3.22
  11  0.067  0.733  0.666- 239 1.97 236 1.97 296 1.97 162 1.98  86 3.21 146 3.21  89 3.21  87 3.21
                           147 3.21  90 3.21  68 3.22  29 3.22  14 3.22  71 3.22   8 3.22  26 3.22
  12  0.067  0.733  1.000- 237 1.97 240 1.97 297 1.97 160 1.98  87 3.21 147 3.21  90 3.21  85 3.21
                            88 3.21 145 3.21  30 3.22  69 3.22  15 3.22  72 3.22   9 3.22  27 3.22
  13  0.067  0.933  0.333- 238 1.97 298 1.97 226 1.97 164 1.98  88 3.21  77 3.21  89 3.21 149 3.21
                           148 3.21  76 3.21  70 3.22  16 3.22  10 3.22   1 3.22  73 3.22  28 3.22
  14  0.067  0.933  0.666- 299 1.97 239 1.97 227 1.97 165 1.98  89 3.21  90 3.21  78 3.21 149 3.21
                           150 3.21  77 3.21  71 3.22  17 3.22  11 3.22  74 3.22  29 3.22   2 3.22
  15  0.067  0.933  1.000- 240 1.97 300 1.97 228 1.97 163 1.98  88 3.21  90 3.21  76 3.21 148 3.21
                           150 3.21  78 3.21  18 3.22  72 3.22  12 3.22   3 3.22  30 3.22  75 3.22
  16  0.267  0.133  0.333- 241 1.97 244 1.97 226 1.97 167 1.98  91 3.21  92 3.21  76 3.21  94 3.21
                            95 3.21  77 3.21  34 3.22  13 3.22  28 3.22  19 3.22  31 3.22   1 3.22
  17  0.267  0.133  0.666- 242 1.97 245 1.97 227 1.97 168 1.98  93 3.21  92 3.21  96 3.21  78 3.21
                            77 3.21  95 3.21  35 3.22  14 3.22  29 3.22  32 3.22  20 3.22   2 3.22
  18  0.267  0.133  1.000- 228 1.97 246 1.97 243 1.97 166 1.98  91 3.21  76 3.21  94 3.21  78 3.21
                            93 3.21  96 3.21  15 3.22  36 3.22  21 3.22  30 3.22   3 3.22  33 3.22
  19  0.267  0.333  0.333- 244 1.97 229 1.97 247 1.97 170 1.98  95 3.21  94 3.21  80 3.21  97 3.21
                            79 3.21  98 3.21   1 3.22  37 3.22  16 3.22  22 3.22   4 3.22  34 3.22
  20  0.267  0.333  0.666- 230 1.97 245 1.97 248 1.97 171 1.98  96 3.21  80 3.21  95 3.21  81 3.21
                            99 3.21  98 3.21   2 3.22  38 3.22  23 3.22   5 3.22  17 3.22  35 3.22
  21  0.267  0.333  1.000- 246 1.97 249 1.97 231 1.97 169 1.98  94 3.21  79 3.21  81 3.21  97 3.21
                            99 3.21  96 3.21  39 3.22   3 3.22  24 3.22   6 3.22  18 3.22  36 3.22
  22  0.267  0.533  0.333- 250 1.97 247 1.97 232 1.97 173 1.98  97 3.21  98 3.21 100 3.21 101 3.21
                            82 3.21  83 3.21  40 3.22   4 3.22  25 3.22  19 3.22   7 3.22  37 3.22
  23  0.267  0.533  0.666- 248 1.97 251 1.97 233 1.97 174 1.98  98 3.21  99 3.21 101 3.21  83 3.21
                            84 3.21 102 3.21  41 3.22   5 3.22  20 3.22  38 3.22  26 3.22   8 3.22
  24  0.267  0.533  1.000- 249 1.97 234 1.97 252 1.97 172 1.98  84 3.21  99 3.21  82 3.21 102 3.21
                           100 3.21  97 3.21   6 3.22  42 3.22  21 3.22  27 3.22   9 3.22  39 3.22
  25  0.267  0.733  0.333- 250 1.97 253 1.97 235 1.97 176 1.98 103 3.21  85 3.21 100 3.21 101 3.21
                           104 3.21  86 3.21  43 3.22   7 3.22  28 3.22  22 3.22  40 3.22  10 3.22
  26  0.267  0.733  0.666- 236 1.97 251 1.97 254 1.97 177 1.98 102 3.21  87 3.21 105 3.21 101 3.21
                            86 3.21 104 3.21   8 3.22  44 3.22  23 3.22  29 3.22  41 3.22  11 3.22
  27  0.267  0.733  1.000- 252 1.97 237 1.97 255 1.97 175 1.98 100 3.21  85 3.21 102 3.21 103 3.21
                            87 3.21 105 3.21  45 3.22   9 3.22  30 3.22  24 3.22  42 3.22  12 3.22
  28  0.267  0.933  0.333- 253 1.97 238 1.97 241 1.97 179 1.98 103 3.21  88 3.21 104 3.21  89 3.21
                            92 3.21  91 3.21  10 3.22  31 3.22  25 3.22  16 3.22  13 3.22  43 3.22
  29  0.267  0.933  0.666- 254 1.97 239 1.97 242 1.97 180 1.98 105 3.21  89 3.21 104 3.21  93 3.21
                            92 3.21  90 3.21  11 3.22  32 3.22  17 3.22  26 3.22  14 3.22  44 3.22
  30  0.267  0.933  1.000- 255 1.97 243 1.97 240 1.97 178 1.98 105 3.21 103 3.21  90 3.21  88 3.21
                            91 3.21  93 3.21  12 3.22  33 3.22  27 3.22  18 3.22  15 3.22  45 3.22
  31  0.467  0.133  0.333- 256 1.97 259 1.97 241 1.97 182 1.98 107 3.21 106 3.21 109 3.21  91 3.21
                           110 3.21  92 3.21  49 3.22  28 3.22  43 3.22  46 3.22  34 3.22  16 3.22
  32  0.467  0.133  0.666- 257 1.97 260 1.97 242 1.97 183 1.98 111 3.21 107 3.21 108 3.21  93 3.21
                           110 3.21  92 3.21  50 3.22  29 3.22  35 3.22  44 3.22  17 3.22  47 3.22
  33  0.467  0.133  1.000- 258 1.97 243 1.97 261 1.97 181 1.98  91 3.21 106 3.21 109 3.21 108 3.21
                            93 3.21 111 3.21  30 3.22  51 3.22  45 3.22  36 3.22  18 3.22  48 3.22
  34  0.467  0.333  0.333- 259 1.97 262 1.97 244 1.97 185 1.98 109 3.21 110 3.21 113 3.21 112 3.21
                            95 3.21  94 3.21  52 3.22  16 3.22  37 3.22  31 3.22  49 3.22  19 3.22
  35  0.467  0.333  0.666- 245 1.97 260 1.97 263 1.97 186 1.98 111 3.21  96 3.21 114 3.21 110 3.21
                           113 3.21  95 3.21  17 3.22  53 3.22  38 3.22  32 3.22  20 3.22  50 3.22
  36  0.467  0.333  1.000- 261 1.97 264 1.97 246 1.97 184 1.98 111 3.21 114 3.21 109 3.21 112 3.21
                            96 3.21  94 3.21  54 3.22  18 3.22  39 3.22  33 3.22  51 3.22  21 3.22
  37  0.467  0.533  0.333- 262 1.97 247 1.97 265 1.97 188 1.98 112 3.21 113 3.21  97 3.21 116 3.21
                            98 3.21 115 3.21  55 3.22  19 3.22  34 3.22  52 3.22  40 3.22  22 3.22
  38  0.467  0.533  0.666- 263 1.97 266 1.97 248 1.97 189 1.98 114 3.21 113 3.21  98 3.21 116 3.21
                            99 3.21 117 3.21  56 3.22  20 3.22  41 3.22  35 3.22  23 3.22  53 3.22
  39  0.467  0.533  1.000- 264 1.97 249 1.97 267 1.97 187 1.98 114 3.21 112 3.21  99 3.21 117 3.21
                           115 3.21  97 3.21  57 3.22  21 3.22  36 3.22  54 3.22  42 3.22  24 3.22
  40  0.467  0.733  0.333- 268 1.97 265 1.97 250 1.97 191 1.98 115 3.21 118 3.21 100 3.21 116 3.21
                           119 3.21 101 3.21  58 3.22  22 3.22  43 3.22  55 3.22  37 3.22  25 3.22
  41  0.467  0.733  0.666- 251 1.97 266 1.97 269 1.97 192 1.98 101 3.21 116 3.21 117 3.21 119 3.21
                           102 3.21 120 3.21  23 3.22  59 3.22  38 3.22  44 3.22  26 3.22  56 3.22
  42  0.467  0.733  1.000- 267 1.97 252 1.97 270 1.97 190 1.98 115 3.21 118 3.21 100 3.21 102 3.21
                           117 3.21 120 3.21  24 3.22  60 3.22  45 3.22  27 3.22  39 3.22  57 3.22
  43  0.467  0.933  0.333- 268 1.97 253 1.97 256 1.97 194 1.98 103 3.21 119 3.21 118 3.21 106 3.21
                           107 3.21 104 3.21  46 3.22  25 3.22  40 3.22  31 3.22  58 3.22  28 3.22
  44  0.467  0.933  0.666- 269 1.97 254 1.97 257 1.97 195 1.98 119 3.21 120 3.21 105 3.21 104 3.21
                           108 3.21 107 3.21  47 3.22  26 3.22  41 3.22  32 3.22  59 3.22  29 3.22
  45  0.467  0.933  1.000- 270 1.97 258 1.97 255 1.97 193 1.98 120 3.21 118 3.21 108 3.21 106 3.21
                           105 3.21 103 3.21  48 3.22  27 3.22  42 3.22  33 3.22  60 3.22  30 3.22
  46  0.667  0.133  0.333- 256 1.97 271 1.97 274 1.97 197 1.98 121 3.21 106 3.21 107 3.21 122 3.21
                           125 3.21 124 3.21  43 3.22  64 3.22  58 3.22  31 3.22  49 3.22  61 3.22
  47  0.667  0.133  0.666- 272 1.97 257 1.97 275 1.97 198 1.98 123 3.21 108 3.21 122 3.21 107 3.21
                           126 3.21 125 3.21  44 3.22  65 3.22  59 3.22  50 3.22  32 3.22  62 3.22
  48  0.667  0.133  1.000- 273 1.97 276 1.97 258 1.97 196 1.98 123 3.21 121 3.21 124 3.21 108 3.21
                           106 3.21 126 3.21  66 3.22  45 3.22  51 3.22  60 3.22  63 3.22  33 3.22
  49  0.667  0.333  0.333- 277 1.97 274 1.97 259 1.97 200 1.98 125 3.21 128 3.21 124 3.21 109 3.21
                           110 3.21 127 3.21  67 3.22  31 3.22  46 3.22  64 3.22  52 3.22  34 3.22
  50  0.667  0.333  0.666- 275 1.97 278 1.97 260 1.97 201 1.98 126 3.21 111 3.21 129 3.21 125 3.21
                           110 3.21 128 3.21  68 3.22  32 3.22  47 3.22  53 3.22  65 3.22  35 3.22
  51  0.667  0.333  1.000- 276 1.97 261 1.97 279 1.97 199 1.98 124 3.21 127 3.21 109 3.21 126 3.21
                           129 3.21 111 3.21  69 3.22  33 3.22  48 3.22  54 3.22  66 3.22  36 3.22
  52  0.667  0.533  0.333- 277 1.97 280 1.97 262 1.97 203 1.98 128 3.21 113 3.21 112 3.21 130 3.21
                           131 3.21 127 3.21  34 3.22  70 3.22  55 3.22  49 3.22  37 3.22  67 3.22
  53  0.667  0.533  0.666- 281 1.97 278 1.97 263 1.97 204 1.98 128 3.21 131 3.21 132 3.21 113 3.21
                           129 3.21 114 3.21  71 3.22  35 3.22  56 3.22  50 3.22  38 3.22  68 3.22
  54  0.667  0.533  1.000- 264 1.97 279 1.97 282 1.97 202 1.98 129 3.21 114 3.21 127 3.21 112 3.21
                           130 3.21 132 3.21  36 3.22  72 3.22  51 3.22  39 3.22  57 3.22  69 3.22
  55  0.667  0.733  0.333- 280 1.97 265 1.97 283 1.97 206 1.98 116 3.21 134 3.21 130 3.21 131 3.21
                           115 3.21 133 3.21  37 3.22  73 3.22  52 3.22  58 3.22  40 3.22  70 3.22
  56  0.667  0.733  0.666- 281 1.97 284 1.97 266 1.97 207 1.98 131 3.21 132 3.21 134 3.21 116 3.21
                           135 3.21 117 3.21  74 3.22  38 3.22  53 3.22  59 3.22  71 3.22  41 3.22
  57  0.667  0.733  1.000- 282 1.97 285 1.97 267 1.97 205 1.98 130 3.21 117 3.21 133 3.21 115 3.21
                           135 3.21 132 3.21  39 3.22  75 3.22  60 3.22  54 3.22  42 3.22  72 3.22
  58  0.667  0.933  0.333- 283 1.97 271 1.97 268 1.97 209 1.98 133 3.21 118 3.21 121 3.21 134 3.21
                           122 3.21 119 3.21  61 3.22  40 3.22  46 3.22  55 3.22  43 3.22  73 3.22
  59  0.667  0.933  0.666- 284 1.97 272 1.97 269 1.97 210 1.98 135 3.21 134 3.21 119 3.21 120 3.21
                           122 3.21 123 3.21  62 3.22  41 3.22  47 3.22  56 3.22  44 3.22  74 3.22
  60  0.667  0.933  1.000- 273 1.97 270 1.97 285 1.97 208 1.98 133 3.21 135 3.21 118 3.21 120 3.21
                           123 3.21 121 3.21  63 3.22  42 3.22  48 3.22  57 3.22  45 3.22  75 3.22
  61  0.867  0.133  0.333- 286 1.97 271 1.97 289 1.97 212 1.98 121 3.21 122 3.21 137 3.21 136 3.21
                           140 3.21 139 3.21  58 3.22   4 3.22  73 3.22  64 3.22  46 3.22   1 3.22
  62  0.867  0.133  0.666- 287 1.97 290 1.97 272 1.97 213 1.98 138 3.21 141 3.21 137 3.21 122 3.21
                           123 3.21 140 3.21  59 3.22   5 3.22  74 3.22  65 3.22   2 3.22  47 3.22
  63  0.867  0.133  1.000- 291 1.97 273 1.97 288 1.97 211 1.98 136 3.21 123 3.21 121 3.21 139 3.21
                           138 3.21 141 3.21  60 3.22   6 3.22  66 3.22  48 3.22  75 3.22   3 3.22
  64  0.867  0.333  0.333- 274 1.97 289 1.97 292 1.97 215 1.98 125 3.21 139 3.21 140 3.21 124 3.21
                           143 3.21 142 3.21   7 3.22  46 3.22  67 3.22  61 3.22  49 3.22   4 3.22
  65  0.867  0.333  0.666- 290 1.97 293 1.97 275 1.97 216 1.98 141 3.21 144 3.21 126 3.21 140 3.21
                           143 3.21 125 3.21   8 3.22  47 3.22  68 3.22  62 3.22  50 3.22   5 3.22
  66  0.867  0.333  1.000- 294 1.97 276 1.97 291 1.97 214 1.98 139 3.21 142 3.21 124 3.21 141 3.21
                           126 3.21 144 3.21  48 3.22   9 3.22  63 3.22  69 3.22  51 3.22   6 3.22
  67  0.867  0.533  0.333- 292 1.97 295 1.97 277 1.97 218 1.98 143 3.21 142 3.21 145 3.21 128 3.21
                           146 3.21 127 3.21  10 3.22  49 3.22  64 3.22  70 3.22   7 3.22  52 3.22
  68  0.867  0.533  0.666- 293 1.97 296 1.97 278 1.97 219 1.98 144 3.21 143 3.21 128 3.21 147 3.21
                           146 3.21 129 3.21  50 3.22  11 3.22  71 3.22  65 3.22  53 3.22   8 3.22
  69  0.867  0.533  1.000- 294 1.97 279 1.97 297 1.97 217 1.98 142 3.21 144 3.21 127 3.21 129 3.21
                           147 3.21 145 3.21  51 3.22  12 3.22  72 3.22  66 3.22   9 3.22  54 3.22
  70  0.867  0.733  0.333- 295 1.97 298 1.97 280 1.97 221 1.98 146 3.21 145 3.21 149 3.21 131 3.21
                           148 3.21 130 3.21  13 3.22  52 3.22  73 3.22  10 3.22  67 3.22  55 3.22
  71  0.867  0.733  0.666- 296 1.97 281 1.97 299 1.97 222 1.98 146 3.21 147 3.21 131 3.21 132 3.21
                           150 3.21 149 3.21  14 3.22  53 3.22  68 3.22  11 3.22  74 3.22  56 3.22
  72  0.867  0.733  1.000- 297 1.97 300 1.97 282 1.97 220 1.98 145 3.21 148 3.21 147 3.21 130 3.21
                           150 3.21 132 3.21  15 3.22  54 3.22  69 3.22  12 3.22  75 3.22  57 3.22
  73  0.867  0.933  0.333- 298 1.97 283 1.97 286 1.97 224 1.98 149 3.21 137 3.21 134 3.21 148 3.21
                           133 3.21 136 3.21   1 3.22  55 3.22  70 3.22  61 3.22  13 3.22  58 3.22
  74  0.867  0.933  0.666- 284 1.97 299 1.97 287 1.97 225 1.98 149 3.21 150 3.21 134 3.21 137 3.21
                           138 3.21 135 3.21  56 3.22   2 3.22  62 3.22  71 3.22  14 3.22  59 3.22
  75  0.867  0.933  1.000- 288 1.97 285 1.97 300 1.97 223 1.98 150 3.21 148 3.21 136 3.21 135 3.21
                           133 3.21 138 3.21  57 3.22   3 3.22  63 3.22  72 3.22  60 3.22  15 3.22
  76  0.133  0.067  0.166- 166 1.97 163 1.97 151 1.97 226 1.98  18 3.21  16 3.21   1 3.21   3 3.21
                            15 3.21  13 3.21  94 3.22 148 3.22  79 3.22  88 3.22  91 3.22 136 3.22
  77  0.133  0.067  0.500- 164 1.97 152 1.97 167 1.97 227 1.98   1 3.21  13 3.21   2 3.21  14 3.21
                            16 3.21  17 3.21 149 3.22  89 3.22  95 3.22  92 3.22  80 3.22 137 3.22
  78  0.133  0.067  0.833- 168 1.97 153 1.97 165 1.97 228 1.98   2 3.21  14 3.21  17 3.21   3 3.21
                            18 3.21  15 3.21  96 3.22 150 3.22  81 3.22  90 3.22 138 3.22  93 3.22
  79  0.133  0.267  0.166- 154 1.97 151 1.97 169 1.97 229 1.98   6 3.21  21 3.21   3 3.21  19 3.21
                             4 3.21   1 3.21  97 3.22 136 3.22  94 3.22  76 3.22  82 3.22 139 3.22
  80  0.133  0.267  0.500- 170 1.97 155 1.97 152 1.97 230 1.98   4 3.21  20 3.21  19 3.21   5 3.21
                             2 3.21   1 3.21  98 3.22 137 3.22  95 3.22  83 3.22  77 3.22 140 3.22
  81  0.133  0.267  0.833- 171 1.97 156 1.97 153 1.97 231 1.98  21 3.21   6 3.21  20 3.21   2 3.21
                             5 3.21   3 3.21  99 3.22 138 3.22  78 3.22  84 3.22  96 3.22 141 3.22
  82  0.133  0.467  0.166- 157 1.97 172 1.97 154 1.97 232 1.98   9 3.21   7 3.21  24 3.21   6 3.21
                            22 3.21   4 3.21 100 3.22 139 3.22  85 3.22  79 3.22  97 3.22 142 3.22
  83  0.133  0.467  0.500- 158 1.97 155 1.97 173 1.97 233 1.98   8 3.21   7 3.21   5 3.21  23 3.21
                             4 3.21  22 3.21 140 3.22 101 3.22  86 3.22  80 3.22 143 3.22  98 3.22
  84  0.133  0.467  0.833- 174 1.97 159 1.97 156 1.97 234 1.98  24 3.21   8 3.21   9 3.21   5 3.21
                            23 3.21   6 3.21 102 3.22 141 3.22  81 3.22  87 3.22  99 3.22 144 3.22
  85  0.133  0.667  0.166- 160 1.97 175 1.97 157 1.97 235 1.98  27 3.21  25 3.21   9 3.21  12 3.21
                             7 3.21  10 3.21 103 3.22 142 3.22  82 3.22  88 3.22 100 3.22 145 3.22
  86  0.133  0.667  0.500- 161 1.97 158 1.97 176 1.97 236 1.98  11 3.21  10 3.21   8 3.21   7 3.21
                            26 3.21  25 3.21 143 3.22 104 3.22  83 3.22  89 3.22 146 3.22 101 3.22
  87  0.133  0.667  0.833- 159 1.97 162 1.97 177 1.97 237 1.98  12 3.21  26 3.21   8 3.21  11 3.21
                            27 3.21   9 3.21 105 3.22 144 3.22  90 3.22  84 3.22 102 3.22 147 3.22
  88  0.133  0.867  0.166- 163 1.97 178 1.97 160 1.97 238 1.98  13 3.21  28 3.21  15 3.21  30 3.21
                            10 3.21  12 3.21  91 3.22 145 3.22  76 3.22  85 3.22 103 3.22 148 3.22
  89  0.133  0.867  0.500- 164 1.97 179 1.97 161 1.97 239 1.98  14 3.21  29 3.21  11 3.21  13 3.21
                            28 3.21  10 3.21  92 3.22 146 3.22  77 3.22 104 3.22  86 3.22 149 3.22
  90  0.133  0.867  0.833- 165 1.97 162 1.97 180 1.97 240 1.98  14 3.21  12 3.21  15 3.21  30 3.21
                            29 3.21  11 3.21 147 3.22  93 3.22  87 3.22  78 3.22 105 3.22 150 3.22
  91  0.333  0.067  0.166- 166 1.97 181 1.97 178 1.97 241 1.98  16 3.21  33 3.21  18 3.21  31 3.21
                            30 3.21  28 3.21 109 3.22  88 3.22  76 3.22  94 3.22 103 3.22 106 3.22
  92  0.333  0.067  0.500- 179 1.97 167 1.97 182 1.97 242 1.98  17 3.21  16 3.21  29 3.21  28 3.21
                            32 3.21  31 3.21  89 3.22 110 3.22 104 3.22  77 3.22  95 3.22 107 3.22
  93  0.333  0.067  0.833- 183 1.97 168 1.97 180 1.97 243 1.98  17 3.21  29 3.21  32 3.21  18 3.21
                            30 3.21  33 3.21 111 3.22  90 3.22 105 3.22  96 3.22 108 3.22  78 3.22
  94  0.333  0.267  0.166- 169 1.97 166 1.97 184 1.97 244 1.98  19 3.21  21 3.21  18 3.21  16 3.21
                            34 3.21  36 3.21  76 3.22 112 3.22  97 3.22  79 3.22  91 3.22 109 3.22
  95  0.333  0.267  0.500- 170 1.97 185 1.97 167 1.97 245 1.98  19 3.21  20 3.21  34 3.21  16 3.21
                            17 3.21  35 3.21 113 3.22  98 3.22  77 3.22  80 3.22  92 3.22 110 3.22
  96  0.333  0.267  0.833- 171 1.97 186 1.97 168 1.97 246 1.98  35 3.21  20 3.21  17 3.21  21 3.21
                            36 3.21  18 3.21  78 3.22 114 3.22  99 3.22  81 3.22  93 3.22 111 3.22
  97  0.333  0.467  0.166- 169 1.97 172 1.97 187 1.97 247 1.98  22 3.21  37 3.21  19 3.21  21 3.21
                            24 3.21  39 3.21  79 3.22 115 3.22  94 3.22 100 3.22 112 3.22  82 3.22
  98  0.333  0.467  0.500- 173 1.97 188 1.97 170 1.97 248 1.98  23 3.21  22 3.21  38 3.21  37 3.21
                            19 3.21  20 3.21 116 3.22  80 3.22  95 3.22 101 3.22 113 3.22  83 3.22
  99  0.333  0.467  0.833- 174 1.97 171 1.97 189 1.97 249 1.98  23 3.21  24 3.21  39 3.21  20 3.21
                            21 3.21  38 3.21  81 3.22 117 3.22  96 3.22 102 3.22  84 3.22 114 3.22
 100  0.333  0.667  0.166- 172 1.97 175 1.97 190 1.97 250 1.98  27 3.21  42 3.21  22 3.21  40 3.21
                            25 3.21  24 3.21  82 3.22 118 3.22  97 3.22 103 3.22 115 3.22  85 3.22
 101  0.333  0.667  0.500- 173 1.97 176 1.97 191 1.97 251 1.98  41 3.21  23 3.21  26 3.21  22 3.21
                            25 3.21  40 3.21  83 3.22 119 3.22  98 3.22 104 3.22 116 3.22  86 3.22
 102  0.333  0.667  0.833- 177 1.97 174 1.97 192 1.97 252 1.98  26 3.21  27 3.21  24 3.21  42 3.21
                            41 3.21  23 3.21  84 3.22 120 3.22  99 3.22 105 3.22  87 3.22 117 3.22
 103  0.333  0.867  0.166- 175 1.97 178 1.97 193 1.97 253 1.98  28 3.21  43 3.21  25 3.21  27 3.21
                            30 3.21  45 3.21 106 3.22  85 3.22 100 3.22  91 3.22 118 3.22  88 3.22
 104  0.333  0.867  0.500- 179 1.97 194 1.97 176 1.97 254 1.98  28 3.21  29 3.21  25 3.21  44 3.21
                            43 3.21  26 3.21  86 3.22 107 3.22  92 3.22  89 3.22 101 3.22 119 3.22
 105  0.333  0.867  0.833- 180 1.97 177 1.97 195 1.97 255 1.98  29 3.21  26 3.21  30 3.21  44 3.21
                            45 3.21  27 3.21 108 3.22  87 3.22  93 3.22 102 3.22  90 3.22 120 3.22
 106  0.533  0.067  0.166- 181 1.97 196 1.97 193 1.97 256 1.98  33 3.21  31 3.21  46 3.21  43 3.21
                            45 3.21  48 3.21 103 3.22 124 3.22 118 3.22 109 3.22 121 3.22  91 3.22
 107  0.533  0.067  0.500- 182 1.97 197 1.97 194 1.97 257 1.98  31 3.21  32 3.21  46 3.21  47 3.21
                            43 3.21  44 3.21 125 3.22 104 3.22 110 3.22 119 3.22 122 3.22  92 3.22
 108  0.533  0.067  0.833- 198 1.97 195 1.97 183 1.97 258 1.98  47 3.21  32 3.21  45 3.21  44 3.21
                            48 3.21  33 3.21 105 3.22 126 3.22 120 3.22 123 3.22 111 3.22  93 3.22
 109  0.533  0.267  0.166- 184 1.97 181 1.97 199 1.97 259 1.98  34 3.21  33 3.21  31 3.21  51 3.21
                            36 3.21  49 3.21  91 3.22 127 3.22 106 3.22 124 3.22 112 3.22  94 3.22
 110  0.533  0.267  0.500- 185 1.97 182 1.97 200 1.97 260 1.98  34 3.21  32 3.21  35 3.21  31 3.21
                            50 3.21  49 3.21 128 3.22  92 3.22 107 3.22 113 3.22 125 3.22  95 3.22
 111  0.533  0.267  0.833- 186 1.97 183 1.97 201 1.97 261 1.98  35 3.21  32 3.21  36 3.21  50 3.21
                            51 3.21  33 3.21 129 3.22  93 3.22 108 3.22 114 3.22 126 3.22  96 3.22
 112  0.533  0.467  0.166- 187 1.97 202 1.97 184 1.97 262 1.98  37 3.21  39 3.21  52 3.21  34 3.21
                            54 3.21  36 3.21 130 3.22  94 3.22 115 3.22  97 3.22 109 3.22 127 3.22
 113  0.533  0.467  0.500- 188 1.97 185 1.97 203 1.97 263 1.98  37 3.21  38 3.21  34 3.21  52 3.21
                            53 3.21  35 3.21  95 3.22 131 3.22 116 3.22 110 3.22  98 3.22 128 3.22
 114  0.533  0.467  0.833- 189 1.97 204 1.97 186 1.97 264 1.98  39 3.21  35 3.21  38 3.21  54 3.21
                            36 3.21  53 3.21  96 3.22 132 3.22 117 3.22 111 3.22  99 3.22 129 3.22
 115  0.533  0.667  0.166- 190 1.97 187 1.97 205 1.97 265 1.98  40 3.21  42 3.21  57 3.21  55 3.21
                            37 3.21  39 3.21 133 3.22  97 3.22 112 3.22 118 3.22 130 3.22 100 3.22
 116  0.533  0.667  0.500- 206 1.97 191 1.97 188 1.97 266 1.98  55 3.21  37 3.21  41 3.21  56 3.21
                            40 3.21  38 3.21  98 3.22 134 3.22 113 3.22 119 3.22 131 3.22 101 3.22
 117  0.533  0.667  0.833- 207 1.97 192 1.97 189 1.97 267 1.98  57 3.21  39 3.21  42 3.21  41 3.21
                            56 3.21  38 3.21 135 3.22  99 3.22 114 3.22 120 3.22 132 3.22 102 3.22
 118  0.533  0.867  0.166- 193 1.97 190 1.97 208 1.97 268 1.98  45 3.21  42 3.21  58 3.21  60 3.21
                            40 3.21  43 3.21 121 3.22 100 3.22 115 3.22 106 3.22 133 3.22 103 3.22
 119  0.533  0.867  0.500- 194 1.97 191 1.97 209 1.97 269 1.98  44 3.21  43 3.21  59 3.21  41 3.21
                            40 3.21  58 3.21 122 3.22 101 3.22 107 3.22 116 3.22 134 3.22 104 3.22
 120  0.533  0.867  0.833- 210 1.97 195 1.97 192 1.97 270 1.98  45 3.21  60 3.21  44 3.21  42 3.21
                            59 3.21  41 3.21 123 3.22 102 3.22 108 3.22 117 3.22 135 3.22 105 3.22
 121  0.733  0.067  0.166- 196 1.97 211 1.97 208 1.97 271 1.98  48 3.21  46 3.21  61 3.21  63 3.21
                            58 3.21  60 3.21 118 3.22 139 3.22 124 3.22 133 3.22 106 3.22 136 3.22
 122  0.733  0.067  0.500- 197 1.97 209 1.97 212 1.97 272 1.98  47 3.21  61 3.21  46 3.21  62 3.21
                            59 3.21  58 3.21 119 3.22 140 3.22 125 3.22 134 3.22 137 3.22 107 3.22
 123  0.733  0.067  0.833- 198 1.97 213 1.97 210 1.97 273 1.98  48 3.21  47 3.21  63 3.21  60 3.21
                            62 3.21  59 3.21 141 3.22 120 3.22 126 3.22 108 3.22 135 3.22 138 3.22
 124  0.733  0.267  0.166- 199 1.97 196 1.97 214 1.97 274 1.98  51 3.21  49 3.21  48 3.21  66 3.21
                            64 3.21  46 3.21 106 3.22 142 3.22 127 3.22 121 3.22 109 3.22 139 3.22
 125  0.733  0.267  0.500- 215 1.97 197 1.97 200 1.97 275 1.98  49 3.21  64 3.21  46 3.21  50 3.21
                            47 3.21  65 3.21 107 3.22 143 3.22 122 3.22 128 3.22 140 3.22 110 3.22
 126  0.733  0.267  0.833- 201 1.97 216 1.97 198 1.97 276 1.98  50 3.21  65 3.21  51 3.21  66 3.21
                            47 3.21  48 3.21 144 3.22 108 3.22 129 3.22 123 3.22 141 3.22 111 3.22
 127  0.733  0.467  0.166- 199 1.97 217 1.97 202 1.97 277 1.98  51 3.21  54 3.21  69 3.21  52 3.21
                            49 3.21  67 3.21 145 3.22 109 3.22 124 3.22 142 3.22 130 3.22 112 3.22
 128  0.733  0.467  0.500- 203 1.97 200 1.97 218 1.97 278 1.98  52 3.21  53 3.21  49 3.21  68 3.21
                            67 3.21  50 3.21 146 3.22 110 3.22 131 3.22 113 3.22 125 3.22 143 3.22
 129  0.733  0.467  0.833- 204 1.97 201 1.97 219 1.97 279 1.98  54 3.21  50 3.21  69 3.21  53 3.21
                            68 3.21  51 3.21 111 3.22 147 3.22 126 3.22 132 3.22 144 3.22 114 3.22
 130  0.733  0.667  0.166- 205 1.97 202 1.97 220 1.97 280 1.98  57 3.21  55 3.21  72 3.21  52 3.21
                            54 3.21  70 3.21 112 3.22 148 3.22 133 3.22 115 3.22 145 3.22 127 3.22
 131  0.733  0.667  0.500- 206 1.97 221 1.97 203 1.97 281 1.98  56 3.21  53 3.21  71 3.21  55 3.21
                            70 3.21  52 3.21 149 3.22 113 3.22 128 3.22 134 3.22 146 3.22 116 3.22
 132  0.733  0.667  0.833- 222 1.97 207 1.97 204 1.97 282 1.98  56 3.21  53 3.21  71 3.21  57 3.21
                            54 3.21  72 3.21 150 3.22 114 3.22 129 3.22 135 3.22 117 3.22 147 3.22
 133  0.733  0.867  0.166- 208 1.97 205 1.97 223 1.97 283 1.98  60 3.21  58 3.21  57 3.21  75 3.21
                            55 3.21  73 3.21 115 3.22 136 3.22 118 3.22 121 3.22 130 3.22 148 3.22
 134  0.733  0.867  0.500- 209 1.97 224 1.97 206 1.97 284 1.98  73 3.21  55 3.21  59 3.21  74 3.21
                            56 3.21  58 3.21 116 3.22 137 3.22 131 3.22 122 3.22 149 3.22 119 3.22
 135  0.733  0.867  0.833- 210 1.97 207 1.97 225 1.97 285 1.98  59 3.21  60 3.21  75 3.21  57 3.21
                            56 3.21  74 3.21 117 3.22 138 3.22 120 3.22 132 3.22 123 3.22 150 3.22
 136  0.933  0.067  0.166- 211 1.97 223 1.97 151 1.97 286 1.98  63 3.21   3 3.21  75 3.21  61 3.21
                             1 3.21  73 3.21  79 3.22 133 3.22 139 3.22 148 3.22 121 3.22  76 3.22
 137  0.933  0.067  0.500- 152 1.97 212 1.97 224 1.97 287 1.98  73 3.21  62 3.21  61 3.21   2 3.21
                            74 3.21   1 3.21 134 3.22  80 3.22 149 3.22 140 3.22  77 3.22 122 3.22
 138  0.933  0.067  0.833- 213 1.97 153 1.97 225 1.97 288 1.98  62 3.21   2 3.21  63 3.21   3 3.21
                            74 3.21  75 3.21  81 3.22 135 3.22 141 3.22 150 3.22  78 3.22 123 3.22
 139  0.933  0.267  0.166- 214 1.97 154 1.97 211 1.97 289 1.98  66 3.21   6 3.21  63 3.21  64 3.21
                             4 3.21  61 3.21  82 3.22 121 3.22 136 3.22 142 3.22  79 3.22 124 3.22
 140  0.933  0.267  0.500- 215 1.97 212 1.97 155 1.97 290 1.98   4 3.21  64 3.21   5 3.21  61 3.21
                            65 3.21  62 3.21  83 3.22 122 3.22 137 3.22 143 3.22  80 3.22 125 3.22
 141  0.933  0.267  0.833- 216 1.97 156 1.97 213 1.97 291 1.98  65 3.21  62 3.21   5 3.21  66 3.21
                            63 3.21   6 3.21 123 3.22  84 3.22 138 3.22 126 3.22 144 3.22  81 3.22
 142  0.933  0.467  0.166- 217 1.97 157 1.97 214 1.97 292 1.98  69 3.21   9 3.21  66 3.21  67 3.21
                             7 3.21  64 3.21 124 3.22  85 3.22 145 3.22 127 3.22 139 3.22  82 3.22
 143  0.933  0.467  0.500- 218 1.97 158 1.97 215 1.97 293 1.98  67 3.21  68 3.21  64 3.21   7 3.21
                             8 3.21  65 3.21  86 3.22 125 3.22 140 3.22 146 3.22 128 3.22  83 3.22
 144  0.933  0.467  0.833- 219 1.97 216 1.97 159 1.97 294 1.98  68 3.21  65 3.21  69 3.21   8 3.21
                             9 3.21  66 3.21 126 3.22  87 3.22 147 3.22 129 3.22 141 3.22  84 3.22
 145  0.933  0.667  0.166- 220 1.97 217 1.97 160 1.97 295 1.98  72 3.21  70 3.21  67 3.21  69 3.21
                            10 3.21  12 3.21 127 3.22  88 3.22 148 3.22 142 3.22 130 3.22  85 3.22
 146  0.933  0.667  0.500- 221 1.97 161 1.97 218 1.97 296 1.98  70 3.21  71 3.21  11 3.21  10 3.21
                            67 3.21  68 3.21 128 3.22  89 3.22 149 3.22 131 3.22 143 3.22  86 3.22
 147  0.933  0.667  0.833- 222 1.97 219 1.97 162 1.97 297 1.98  71 3.21  12 3.21  72 3.21  69 3.21
                            68 3.21  11 3.21  90 3.22 129 3.22 144 3.22 150 3.22 132 3.22  87 3.22
 148  0.933  0.867  0.166- 223 1.97 220 1.97 163 1.97 298 1.98  75 3.21  72 3.21  73 3.21  13 3.21
                            70 3.21  15 3.21 130 3.22  76 3.22 145 3.22 136 3.22 133 3.22  88 3.22
 149  0.933  0.867  0.500- 224 1.97 221 1.97 164 1.97 299 1.98  73 3.21  74 3.21  70 3.21  13 3.21
                            14 3.21  71 3.21  77 3.22 131 3.22 137 3.22 146 3.22 134 3.22  89 3.22
 150  0.933  0.867  0.833- 225 1.97 222 1.97 165 1.97 300 1.98  75 3.21  74 3.21  71 3.21  15 3.21
                            14 3.21  72 3.21 132 3.22  78 3.22 147 3.22 138 3.22 135 3.22  90 3.22
 151  0.067  0.133  0.125-  79 1.97 136 1.97  76 1.97   3 1.98
 152  0.067  0.133  0.459- 137 1.97  77 1.97  80 1.97   1 1.98
 153  0.067  0.133  0.792- 138 1.97  78 1.97  81 1.97   2 1.98
 154  0.067  0.333  0.125- 139 1.97  79 1.97  82 1.97   6 1.98
 155  0.067  0.333  0.459-  80 1.97  83 1.97 140 1.97   4 1.98
 156  0.067  0.333  0.792-  81 1.97 141 1.97  84 1.97   5 1.98
 157  0.067  0.533  0.125-  82 1.97 142 1.97  85 1.97   9 1.98
 158  0.067  0.533  0.459-  83 1.97 143 1.97  86 1.97   7 1.98
 159  0.067  0.533  0.792-  87 1.97  84 1.97 144 1.97   8 1.98
 160  0.067  0.733  0.125-  85 1.97  88 1.97 145 1.97  12 1.98
 161  0.067  0.733  0.459-  86 1.97 146 1.97  89 1.97  10 1.98
 162  0.067  0.733  0.792-  87 1.97  90 1.97 147 1.97  11 1.98
 163  0.067  0.933  0.125-  88 1.97  76 1.97 148 1.97  15 1.98
 164  0.067  0.933  0.459-  89 1.97  77 1.97 149 1.97  13 1.98
 165  0.067  0.933  0.792-  90 1.97  78 1.97 150 1.97  14 1.98
 166  0.267  0.133  0.125-  76 1.97  91 1.97  94 1.97  18 1.98
 167  0.267  0.133  0.459-  92 1.97  77 1.97  95 1.97  16 1.98
 168  0.267  0.133  0.792-  78 1.97  93 1.97  96 1.97  17 1.98
 169  0.267  0.333  0.125-  94 1.97  97 1.97  79 1.97  21 1.98
 170  0.267  0.333  0.459-  95 1.97  80 1.97  98 1.97  19 1.98
 171  0.267  0.333  0.792-  96 1.97  81 1.97  99 1.97  20 1.98
 172  0.267  0.533  0.125-  82 1.97 100 1.97  97 1.97  24 1.98
 173  0.267  0.533  0.459-  98 1.97 101 1.97  83 1.97  22 1.98
 174  0.267  0.533  0.792-  99 1.97  84 1.97 102 1.97  23 1.98
 175  0.267  0.733  0.125- 103 1.97  85 1.97 100 1.97  27 1.98
 176  0.267  0.733  0.459- 101 1.97 104 1.97  86 1.97  25 1.98
 177  0.267  0.733  0.792- 102 1.97 105 1.97  87 1.97  26 1.98
 178  0.267  0.933  0.125- 103 1.97  88 1.97  91 1.97  30 1.98
 179  0.267  0.933  0.459-  92 1.97 104 1.97  89 1.97  28 1.98
 180  0.267  0.933  0.792- 105 1.97  93 1.97  90 1.97  29 1.98
 181  0.467  0.133  0.125- 106 1.97  91 1.97 109 1.97  33 1.98
 182  0.467  0.133  0.459- 107 1.97 110 1.97  92 1.97  31 1.98
 183  0.467  0.133  0.792-  93 1.97 111 1.97 108 1.97  32 1.98
 184  0.467  0.333  0.125- 109 1.97  94 1.97 112 1.97  36 1.98
 185  0.467  0.333  0.459- 110 1.97 113 1.97  95 1.97  34 1.98
 186  0.467  0.333  0.792- 111 1.97  96 1.97 114 1.97  35 1.98
 187  0.467  0.533  0.125- 112 1.97 115 1.97  97 1.97  39 1.98
 188  0.467  0.533  0.459- 113 1.97 116 1.97  98 1.97  37 1.98
 189  0.467  0.533  0.792- 114 1.97 117 1.97  99 1.97  38 1.98
 190  0.467  0.733  0.125- 118 1.97 115 1.97 100 1.97  42 1.98
 191  0.467  0.733  0.459- 116 1.97 119 1.97 101 1.97  40 1.98
 192  0.467  0.733  0.792- 117 1.97 102 1.97 120 1.97  41 1.98
 193  0.467  0.933  0.125- 118 1.97 106 1.97 103 1.97  45 1.98
 194  0.467  0.933  0.459- 119 1.97 104 1.97 107 1.97  43 1.98
 195  0.467  0.933  0.792- 105 1.97 108 1.97 120 1.97  44 1.98
 196  0.667  0.133  0.125- 121 1.97 124 1.97 106 1.97  48 1.98
 197  0.667  0.133  0.459- 107 1.97 122 1.97 125 1.97  46 1.98
 198  0.667  0.133  0.792- 123 1.97 108 1.97 126 1.97  47 1.98
 199  0.667  0.333  0.125- 124 1.97 127 1.97 109 1.97  51 1.98
 200  0.667  0.333  0.459- 128 1.97 125 1.97 110 1.97  49 1.98
 201  0.667  0.333  0.792- 126 1.97 111 1.97 129 1.97  50 1.98
 202  0.667  0.533  0.125- 112 1.97 127 1.97 130 1.97  54 1.98
 203  0.667  0.533  0.459- 128 1.97 131 1.97 113 1.97  52 1.98
 204  0.667  0.533  0.792- 129 1.97 132 1.97 114 1.97  53 1.98
 205  0.667  0.733  0.125- 130 1.97 133 1.97 115 1.97  57 1.98
 206  0.667  0.733  0.459- 131 1.97 116 1.97 134 1.97  55 1.98
 207  0.667  0.733  0.792- 117 1.97 132 1.97 135 1.97  56 1.98
 208  0.667  0.933  0.125- 133 1.97 118 1.97 121 1.97  60 1.98
 209  0.667  0.933  0.459- 134 1.97 122 1.97 119 1.97  58 1.98
 210  0.667  0.933  0.792- 135 1.97 120 1.97 123 1.97  59 1.98
 211  0.867  0.133  0.125- 136 1.97 121 1.97 139 1.97  63 1.98
 212  0.867  0.133  0.459- 137 1.97 140 1.97 122 1.97  61 1.98
 213  0.867  0.133  0.792- 138 1.97 123 1.97 141 1.97  62 1.98
 214  0.867  0.333  0.125- 139 1.97 124 1.97 142 1.97  66 1.98
 215  0.867  0.333  0.459- 125 1.97 140 1.97 143 1.97  64 1.98
 216  0.867  0.333  0.792- 141 1.97 144 1.97 126 1.97  65 1.98
 217  0.867  0.533  0.125- 142 1.97 145 1.97 127 1.97  69 1.98
 218  0.867  0.533  0.459- 143 1.97 128 1.97 146 1.97  67 1.98
 219  0.867  0.533  0.792- 144 1.97 147 1.97 129 1.97  68 1.98
 220  0.867  0.733  0.125- 145 1.97 148 1.97 130 1.97  72 1.98
 221  0.867  0.733  0.459- 146 1.97 131 1.97 149 1.97  70 1.98
 222  0.867  0.733  0.792- 132 1.97 147 1.97 150 1.97  71 1.98
 223  0.867  0.933  0.125- 148 1.97 136 1.97 133 1.97  75 1.98
 224  0.867  0.933  0.459- 149 1.97 134 1.97 137 1.97  73 1.98
 225  0.867  0.933  0.792- 150 1.97 138 1.97 135 1.97  74 1.98
 226  0.133  0.067  0.292-   1 1.97  16 1.97  13 1.97  76 1.98
 227  0.133  0.067  0.625-  14 1.97   2 1.97  17 1.97  77 1.98
 228  0.133  0.067  0.959-  18 1.97  15 1.97   3 1.97  78 1.98
 229  0.133  0.267  0.292-   4 1.97   1 1.97  19 1.97  79 1.98
 230  0.133  0.267  0.625-   5 1.97  20 1.97   2 1.97  80 1.98
 231  0.133  0.267  0.959-   6 1.97  21 1.97   3 1.97  81 1.98
 232  0.133  0.467  0.292-   7 1.97  22 1.97   4 1.97  82 1.98
 233  0.133  0.467  0.625-   8 1.97   5 1.97  23 1.97  83 1.98
 234  0.133  0.467  0.959-   9 1.97  24 1.97   6 1.97  84 1.98
 235  0.133  0.667  0.292-   7 1.97  10 1.97  25 1.97  85 1.98
 236  0.133  0.667  0.625-  26 1.97  11 1.97   8 1.97  86 1.98
 237  0.133  0.667  0.959-  12 1.97  27 1.97   9 1.97  87 1.98
 238  0.133  0.867  0.292-  13 1.97  28 1.97  10 1.97  88 1.98
 239  0.133  0.867  0.625-  11 1.97  29 1.97  14 1.97  89 1.98
 240  0.133  0.867  0.959-  15 1.97  12 1.97  30 1.97  90 1.98
 241  0.333  0.067  0.292-  16 1.97  31 1.97  28 1.97  91 1.98
 242  0.333  0.067  0.625-  17 1.97  32 1.97  29 1.97  92 1.98
 243  0.333  0.067  0.959-  30 1.97  33 1.97  18 1.97  93 1.98
 244  0.333  0.267  0.292-  19 1.97  16 1.97  34 1.97  94 1.98
 245  0.333  0.267  0.625-  35 1.97  20 1.97  17 1.97  95 1.98
 246  0.333  0.267  0.959-  21 1.97  18 1.97  36 1.97  96 1.98
 247  0.333  0.467  0.292-  37 1.97  22 1.97  19 1.97  97 1.98
 248  0.333  0.467  0.625-  23 1.97  20 1.97  38 1.97  98 1.98
 249  0.333  0.467  0.959-  24 1.97  39 1.97  21 1.97  99 1.98
 250  0.333  0.667  0.292-  22 1.97  25 1.97  40 1.97 100 1.98
 251  0.333  0.667  0.625-  41 1.97  26 1.97  23 1.97 101 1.98
 252  0.333  0.667  0.959-  27 1.97  42 1.97  24 1.97 102 1.98
 253  0.333  0.867  0.292-  43 1.97  28 1.97  25 1.97 103 1.98
 254  0.333  0.867  0.625-  29 1.97  44 1.97  26 1.97 104 1.98
 255  0.333  0.867  0.959-  30 1.97  45 1.97  27 1.97 105 1.98
 256  0.533  0.067  0.292-  31 1.97  46 1.97  43 1.97 106 1.98
 257  0.533  0.067  0.625-  32 1.97  47 1.97  44 1.97 107 1.98
 258  0.533  0.067  0.959-  45 1.97  33 1.97  48 1.97 108 1.98
 259  0.533  0.267  0.292-  34 1.97  31 1.97  49 1.97 109 1.98
 260  0.533  0.267  0.625-  35 1.97  32 1.97  50 1.97 110 1.98
 261  0.533  0.267  0.959-  36 1.97  51 1.97  33 1.97 111 1.98
 262  0.533  0.467  0.292-  37 1.97  34 1.97  52 1.97 112 1.98
 263  0.533  0.467  0.625-  38 1.97  53 1.97  35 1.97 113 1.98
 264  0.533  0.467  0.959-  39 1.97  54 1.97  36 1.97 114 1.98
 265  0.533  0.667  0.292-  40 1.97  55 1.97  37 1.97 115 1.98
 266  0.533  0.667  0.625-  41 1.97  38 1.97  56 1.97 116 1.98
 267  0.533  0.667  0.959-  42 1.97  39 1.97  57 1.97 117 1.98
 268  0.533  0.867  0.292-  43 1.97  40 1.97  58 1.97 118 1.98
 269  0.533  0.867  0.625-  44 1.97  41 1.97  59 1.97 119 1.98
 270  0.533  0.867  0.959-  45 1.97  60 1.97  42 1.97 120 1.98
 271  0.733  0.067  0.292-  46 1.97  58 1.97  61 1.97 121 1.98
 272  0.733  0.067  0.625-  47 1.97  59 1.97  62 1.97 122 1.98
 273  0.733  0.067  0.959-  48 1.97  60 1.97  63 1.97 123 1.98
 274  0.733  0.267  0.292-  64 1.97  49 1.97  46 1.97 124 1.98
 275  0.733  0.267  0.625-  50 1.97  65 1.97  47 1.97 125 1.98
 276  0.733  0.267  0.959-  48 1.97  51 1.97  66 1.97 126 1.98
 277  0.733  0.467  0.292-  52 1.97  49 1.97  67 1.97 127 1.98
 278  0.733  0.467  0.625-  53 1.97  68 1.97  50 1.97 128 1.98
 279  0.733  0.467  0.959-  69 1.97  54 1.97  51 1.97 129 1.98
 280  0.733  0.667  0.292-  55 1.97  52 1.97  70 1.97 130 1.98
 281  0.733  0.667  0.625-  53 1.97  56 1.97  71 1.97 131 1.98
 282  0.733  0.667  0.959-  57 1.97  54 1.97  72 1.97 132 1.98
 283  0.733  0.867  0.292-  58 1.97  73 1.97  55 1.97 133 1.98
 284  0.733  0.867  0.625-  74 1.97  56 1.97  59 1.97 134 1.98
 285  0.733  0.867  0.959-  75 1.97  60 1.97  57 1.97 135 1.98
 286  0.933  0.067  0.292-   1 1.97  61 1.97  73 1.97 136 1.98
 287  0.933  0.067  0.625-  62 1.97   2 1.97  74 1.97 137 1.98
 288  0.933  0.067  0.959-  75 1.97   3 1.97  63 1.97 138 1.98
 289  0.933  0.267  0.292-   4 1.97  64 1.97  61 1.97 139 1.98
 290  0.933  0.267  0.625-  65 1.97  62 1.97   5 1.97 140 1.98
 291  0.933  0.267  0.959-  63 1.97  66 1.97   6 1.97 141 1.98
 292  0.933  0.467  0.292-  67 1.97  64 1.97   7 1.97 142 1.98
 293  0.933  0.467  0.625-  68 1.97  65 1.97   8 1.97 143 1.98
 294  0.933  0.467  0.959-  69 1.97  66 1.97   9 1.97 144 1.98
 295  0.933  0.667  0.292-  67 1.97  70 1.97  10 1.97 145 1.98
 296  0.933  0.667  0.625-  71 1.97  68 1.97  11 1.97 146 1.98
 297  0.933  0.667  0.959-  72 1.97  12 1.97  69 1.97 147 1.98
 298  0.933  0.867  0.292-  73 1.97  13 1.97  70 1.97 148 1.98
 299  0.933  0.867  0.625-  74 1.97  14 1.97  71 1.97 149 1.98
 300  0.933  0.867  0.959-  75 1.97  15 1.97  72 1.97 150 1.98
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    3530.6290

  direct lattice vectors                    reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547

  position of ions in fractional coordinates (direct lattice)
     0.066666666  0.133333287  0.333045365
     0.066666703  0.133333367  0.666378683
     0.066666659  0.133333283  0.999712038
     0.066666672  0.333333250  0.333045429
     0.066666697  0.333333318  0.666378686
     0.066666706  0.333333261  0.999712073
     0.066666697  0.533333273  0.333045355
     0.066666730  0.533333286  0.666378706
     0.066666681  0.533333231  0.999712071
     0.066666637  0.733333283  0.333045413
     0.066666637  0.733333272  0.666378624
     0.066666679  0.733333293  0.999711981
     0.066666650  0.933333271  0.333045360
     0.066666668  0.933333268  0.666378702
     0.066666696  0.933333287  0.999712047
     0.266666763  0.133333281  0.333045331
     0.266666751  0.133333286  0.666378708
     0.266666657  0.133333282  0.999712072
     0.266666662  0.333333266  0.333045362
     0.266666640  0.333333272  0.666378700
     0.266666670  0.333333315  0.999712046
     0.266666721  0.533333337  0.333045349
     0.266666739  0.533333267  0.666378677
     0.266666659  0.533333258  0.999712010
     0.266666708  0.733333314  0.333045356
     0.266666632  0.733333235  0.666378744
     0.266666709  0.733333275  0.999712100
     0.266666660  0.933333249  0.333045350
     0.266666666  0.933333278  0.666378710
     0.266666671  0.933333245  0.999712031
     0.466666723  0.133333265  0.333045348
     0.466666728  0.133333321  0.666378699
     0.466666662  0.133333257  0.999712140
     0.466666736  0.333333311  0.333045343
     0.466666677  0.333333304  0.666378774
     0.466666719  0.333333322  0.999712007
     0.466666707  0.533333267  0.333045345
     0.466666691  0.533333296  0.666378685
     0.466666700  0.533333275  0.999711971
     0.466666718  0.733333317  0.333045305
     0.466666649  0.733333254  0.666378683
     0.466666667  0.733333290  0.999712043
     0.466666700  0.933333278  0.333045350
     0.466666695  0.933333275  0.666378680
     0.466666725  0.933333288  0.999712011
     0.666666647  0.133333258  0.333045330
     0.666666663  0.133333248  0.666378714
     0.666666733  0.133333304  0.999712041
     0.666666746  0.333333312  0.333045395
     0.666666726  0.333333303  0.666378707
     0.666666724  0.333333277  0.999712081
     0.666666655  0.533333279  0.333045358
     0.666666679  0.533333315  0.666378651
     0.666666625  0.533333223  0.999711996
     0.666666670  0.733333281  0.333045372
     0.666666713  0.733333280  0.666378667
     0.666666674  0.733333288  0.999712057
     0.666666689  0.933333298  0.333045301
     0.666666683  0.933333265  0.666378696
     0.666666696  0.933333304  0.999712030
     0.866666643  0.133333261  0.333045363
     0.866666664  0.133333255  0.666378715
     0.866666659  0.133333287  0.999712046
     0.866666667  0.333333280  0.333045340
     0.866666687  0.333333285  0.666378754
     0.866666663  0.333333256  0.999712057
     0.866666726  0.533333295  0.333045358
     0.866666666  0.533333276  0.666378676
     0.866666704  0.533333257  0.999712021
     0.866666711  0.733333310  0.333045403
     0.866666715  0.733333258  0.666378694
     0.866666725  0.733333249  0.999712087
     0.866666711  0.933333292  0.333045418
     0.866666674  0.933333259  0.666378671
     0.866666672  0.933333280  0.999712015
     0.133333387  0.066666766  0.166378704
     0.133333289  0.066666668  0.499711981
     0.133333321  0.066666730  0.833045306
     0.133333333  0.266666728  0.166378672
     0.133333345  0.266666731  0.499712020
     0.133333356  0.266666730  0.833045386
     0.133333336  0.466666759  0.166378652
     0.133333290  0.466666729  0.499712061
     0.133333373  0.466666736  0.833045384
     0.133333363  0.666666744  0.166378703
     0.133333238  0.666666667  0.499712046
     0.133333313  0.666666725  0.833045364
     0.133333334  0.866666747  0.166378727
     0.133333360  0.866666763  0.499712058
     0.133333301  0.866666701  0.833045368
     0.333333317  0.066666758  0.166378675
     0.333333228  0.066666679  0.499712055
     0.333333346  0.066666720  0.833045310
     0.333333266  0.266666767  0.166378697
     0.333333297  0.266666791  0.499711974
     0.333333298  0.266666727  0.833045302
     0.333333292  0.466666702  0.166378738
     0.333333368  0.466666761  0.499712018
     0.333333302  0.466666695  0.833045361
     0.333333315  0.666666694  0.166378670
     0.333333311  0.666666686  0.499712055
     0.333333285  0.666666694  0.833045392
     0.333333350  0.866666714  0.166378732
     0.333333283  0.866666724  0.499712030
     0.333333322  0.866666740  0.833045319
     0.533333330  0.066666687  0.166378701
     0.533333344  0.066666775  0.499712001
     0.533333353  0.066666714  0.833045355
     0.533333326  0.266666692  0.166378716
     0.533333288  0.266666702  0.499712040
     0.533333332  0.266666723  0.833045329
     0.533333285  0.466666757  0.166378701
     0.533333295  0.466666700  0.499712005
     0.533333281  0.466666724  0.833045366
     0.533333298  0.666666722  0.166378692
     0.533333333  0.666666686  0.499712002
     0.533333401  0.666666748  0.833045383
     0.533333345  0.866666709  0.166378657
     0.533333324  0.866666732  0.499712038
     0.533333328  0.866666710  0.833045385
     0.733333326  0.066666760  0.166378698
     0.733333326  0.066666725  0.499712023
     0.733333317  0.066666754  0.833045390
     0.733333280  0.266666713  0.166378685
     0.733333316  0.266666698  0.499711980
     0.733333374  0.266666789  0.833045326
     0.733333323  0.466666669  0.166378649
     0.733333308  0.466666755  0.499711998
     0.733333306  0.466666694  0.833045378
     0.733333252  0.666666710  0.166378671
     0.733333345  0.666666725  0.499712050
     0.733333321  0.666666701  0.833045324
     0.733333276  0.866666731  0.166378666
     0.733333308  0.866666683  0.499712006
     0.733333246  0.866666677  0.833045370
     0.933333343  0.066666747  0.166378654
     0.933333314  0.066666697  0.499712032
     0.933333329  0.066666756  0.833045323
     0.933333368  0.266666751  0.166378663
     0.933333348  0.266666726  0.499712015
     0.933333272  0.266666696  0.833045312
     0.933333298  0.466666732  0.166378643
     0.933333278  0.466666707  0.499712024
     0.933333272  0.466666724  0.833045291
     0.933333229  0.666666694  0.166378707
     0.933333310  0.666666758  0.499712026
     0.933333308  0.666666696  0.833045366
     0.933333261  0.866666692  0.166378693
     0.933333304  0.866666726  0.499712025
     0.933333270  0.866666696  0.833045378
     0.066666683  0.133333360  0.125287939
     0.066666620  0.133333298  0.458621367
     0.066666659  0.133333342  0.791954637
     0.066666680  0.333333314  0.125287957
     0.066666719  0.333333346  0.458621297
     0.066666640  0.333333255  0.791954625
     0.066666630  0.533333292  0.125288007
     0.066666618  0.533333243  0.458621272
     0.066666721  0.533333355  0.791954666
     0.066666720  0.733333321  0.125288020
     0.066666658  0.733333264  0.458621325
     0.066666656  0.733333316  0.791954652
     0.066666696  0.933333337  0.125287999
     0.066666698  0.933333267  0.458621319
     0.066666679  0.933333306  0.791954644
     0.266666677  0.133333340  0.125287943
     0.266666660  0.133333311  0.458621206
     0.266666617  0.133333279  0.791954617
     0.266666706  0.333333349  0.125287971
     0.266666675  0.333333266  0.458621322
     0.266666669  0.333333270  0.791954631
     0.266666653  0.533333324  0.125287981
     0.266666675  0.533333298  0.458621354
     0.266666703  0.533333294  0.791954664
     0.266666695  0.733333346  0.125288051
     0.266666646  0.733333291  0.458621310
     0.266666728  0.733333329  0.791954661
     0.266666695  0.933333288  0.125287997
     0.266666668  0.933333338  0.458621351
     0.266666663  0.933333295  0.791954605
     0.466666671  0.133333286  0.125287996
     0.466666682  0.133333296  0.458621303
     0.466666617  0.133333293  0.791954647
     0.466666707  0.333333255  0.125287981
     0.466666704  0.333333325  0.458621315
     0.466666673  0.333333275  0.791954575
     0.466666675  0.533333306  0.125288051
     0.466666708  0.533333307  0.458621205
     0.466666718  0.533333294  0.791954624
     0.466666694  0.733333372  0.125287986
     0.466666721  0.733333331  0.458621293
     0.466666666  0.733333242  0.791954643
     0.466666722  0.933333274  0.125287946
     0.466666659  0.933333275  0.458621317
     0.466666668  0.933333315  0.791954612
     0.666666693  0.133333294  0.125288033
     0.666666658  0.133333287  0.458621306
     0.666666693  0.133333333  0.791954670
     0.666666723  0.333333321  0.125287916
     0.666666665  0.333333355  0.458621301
     0.666666687  0.333333265  0.791954585
     0.666666615  0.533333268  0.125287964
     0.666666731  0.533333332  0.458621256
     0.666666691  0.533333291  0.791954621
     0.666666729  0.733333343  0.125287924
     0.666666662  0.733333259  0.458621337
     0.666666678  0.733333306  0.791954603
     0.666666686  0.933333276  0.125288008
     0.666666753  0.933333343  0.458621350
     0.666666666  0.933333311  0.791954636
     0.866666673  0.133333297  0.125287982
     0.866666698  0.133333306  0.458621303
     0.866666647  0.133333240  0.791954630
     0.866666690  0.333333238  0.125288029
     0.866666603  0.333333278  0.458621339
     0.866666752  0.333333372  0.791954670
     0.866666693  0.533333305  0.125287964
     0.866666705  0.533333286  0.458621269
     0.866666709  0.533333301  0.791954648
     0.866666702  0.733333287  0.125287959
     0.866666676  0.733333303  0.458621258
     0.866666628  0.733333271  0.791954717
     0.866666786  0.933333321  0.125288032
     0.866666665  0.933333260  0.458621334
     0.866666723  0.933333305  0.791954623
     0.133333344  0.066666724  0.291954674
     0.133333307  0.066666674  0.625287970
     0.133333332  0.066666681  0.958621310
     0.133333285  0.266666682  0.291954623
     0.133333314  0.266666746  0.625287940
     0.133333306  0.266666712  0.958621339
     0.133333354  0.466666737  0.291954615
     0.133333312  0.466666736  0.625288016
     0.133333334  0.466666697  0.958621285
     0.133333316  0.666666683  0.291954667
     0.133333344  0.666666693  0.625287991
     0.133333339  0.666666760  0.958621340
     0.133333310  0.866666683  0.291954646
     0.133333329  0.866666662  0.625287956
     0.133333261  0.866666650  0.958621272
     0.333333312  0.066666710  0.291954590
     0.333333337  0.066666736  0.625287942
     0.333333329  0.066666659  0.958621302
     0.333333267  0.266666676  0.291954643
     0.333333367  0.266666733  0.625287992
     0.333333287  0.266666696  0.958621279
     0.333333398  0.466666739  0.291954674
     0.333333269  0.466666708  0.625287960
     0.333333344  0.466666711  0.958621339
     0.333333309  0.666666670  0.291954605
     0.333333373  0.666666715  0.625287988
     0.333333315  0.666666691  0.958621281
     0.333333393  0.866666743  0.291954664
     0.333333328  0.866666756  0.625287971
     0.333333320  0.866666709  0.958621308
     0.533333360  0.066666741  0.291954658
     0.533333334  0.066666720  0.625287970
     0.533333241  0.066666640  0.958621277
     0.533333294  0.266666686  0.291954631
     0.533333334  0.266666745  0.625287955
     0.533333378  0.266666760  0.958621286
     0.533333278  0.466666652  0.291954647
     0.533333287  0.466666737  0.625287954
     0.533333316  0.466666737  0.958621241
     0.533333352  0.666666729  0.291954592
     0.533333273  0.666666667  0.625287931
     0.533333297  0.666666700  0.958621282
     0.533333274  0.866666676  0.291954731
     0.533333317  0.866666646  0.625287948
     0.533333363  0.866666736  0.958621265
     0.733333305  0.066666686  0.291954615
     0.733333260  0.066666668  0.625287981
     0.733333312  0.066666679  0.958621351
     0.733333357  0.266666704  0.291954581
     0.733333308  0.266666733  0.625287992
     0.733333291  0.266666636  0.958621328
     0.733333264  0.466666673  0.291954622
     0.733333323  0.466666696  0.625287969
     0.733333385  0.466666734  0.958621293
     0.733333284  0.666666673  0.291954592
     0.733333353  0.666666681  0.625287980
     0.733333276  0.666666684  0.958621354
     0.733333312  0.866666756  0.291954665
     0.733333344  0.866666671  0.625287981
     0.733333354  0.866666703  0.958621276
     0.933333373  0.066666784  0.291954640
     0.933333334  0.066666700  0.625288027
     0.933333310  0.066666620  0.958621287
     0.933333371  0.266666700  0.291954719
     0.933333226  0.266666623  0.625287962
     0.933333296  0.266666614  0.958621285
     0.933333268  0.466666691  0.291954680
     0.933333289  0.466666671  0.625287980
     0.933333279  0.466666618  0.958621331
     0.933333254  0.666666632  0.291954667
     0.933333284  0.666666645  0.625287937
     0.933333316  0.666666703  0.958621287
     0.933333305  0.866666722  0.291954654
     0.933333320  0.866666667  0.625287945
     0.933333338  0.866666665  0.958621341

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208
               209         209
               210         210
               211         211
               212         212
               213         213
               214         214
               215         215
               216         216
               217         217
               218         218
               219         219
               220         220
               221         221
               222         222
               223         223
               224         224
               225         225
               226         226
               227         227
               228         228
               229         229
               230         230
               231         231
               232         232
               233         233
               234         234
               235         235
               236         236
               237         237
               238         238
               239         239
               240         240
               241         241
               242         242
               243         243
               244         244
               245         245
               246         246
               247         247
               248         248
               249         249
               250         250
               251         251
               252         252
               253         253
               254         254
               255         255
               256         256
               257         257
               258         258
               259         259
               260         260
               261         261
               262         262
               263         263
               264         264
               265         265
               266         266
               267         267
               268         268
               269         269
               270         270
               271         271
               272         272
               273         273
               274         274
               275         275
               276         276
               277         277
               278         278
               279         279
               280         280
               281         281
               282         282
               283         283
               284         284
               285         285
               286         286
               287         287
               288         288
               289         289
               290         290
               291         291
               292         292
               293         293
               294         294
               295         295
               296         296
               297         297
               298         298
               299         299
               300         300

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Gamma-point only                        

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.062124963 -0.035867817  0.000000002     1.000000000 -0.000000000 -0.000000000
     0.062124978  0.035867843  0.000000002     0.000000000  1.000000000 -0.000000000
     0.000000002 -0.000000000  0.063554547    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.071735704  0.071735730  0.063554547

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    846
   number of dos      NEDOS =    301   number of ions     NIONS =    300
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   7365   max aug-charges    IRDMAX=  25840
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  108
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  216
   support grid    NGXF=   216 NGYF=  216 NGZF=  216
   ions per type =             150 150
   NGX,Y,Z   is equivalent  to a cutoff of  11.15, 11.15, 11.41 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.31, 22.31, 22.82 a.u.

 SYSTEM =  GaN 553 MD                              
 POSCAR =  Ga150 N150                              

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  26.25 26.25 25.66*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.2E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.2E-02   stopping-criterion for IOM
   NSW    =   1000    number of steps for IOM
   NBLOCK =     10;   KBLOCK =      1    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 1.0000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+46 mass=  -0.592E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  69.72 14.00
  Ionic Valenz
   ZVAL   =   3.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =    1200.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.59E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.77        79.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.142487  2.158987 17.759361  1.305276
  Thomas-Fermi vector in A             =   2.279185
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 molecular dynamics for ions
   using a microcanonical ensemble
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          246
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :     3530.63
      direct lattice vectors                 reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 
 k-points in units of 2pi/SCALE and weight: Gamma-point only                        
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma-point only                        
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.06666667  0.13333329  0.33304536
   0.06666670  0.13333337  0.66637868
   0.06666666  0.13333328  0.99971204
   0.06666667  0.33333325  0.33304543
   0.06666670  0.33333332  0.66637869
   0.06666671  0.33333326  0.99971207
   0.06666670  0.53333327  0.33304535
   0.06666673  0.53333329  0.66637871
   0.06666668  0.53333323  0.99971207
   0.06666664  0.73333328  0.33304541
   0.06666664  0.73333327  0.66637862
   0.06666668  0.73333329  0.99971198
   0.06666665  0.93333327  0.33304536
   0.06666667  0.93333327  0.66637870
   0.06666670  0.93333329  0.99971205
   0.26666676  0.13333328  0.33304533
   0.26666675  0.13333329  0.66637871
   0.26666666  0.13333328  0.99971207
   0.26666666  0.33333327  0.33304536
   0.26666664  0.33333327  0.66637870
   0.26666667  0.33333331  0.99971205
   0.26666672  0.53333334  0.33304535
   0.26666674  0.53333327  0.66637868
   0.26666666  0.53333326  0.99971201
   0.26666671  0.73333331  0.33304536
   0.26666663  0.73333324  0.66637874
   0.26666671  0.73333327  0.99971210
   0.26666666  0.93333325  0.33304535
   0.26666667  0.93333328  0.66637871
   0.26666667  0.93333324  0.99971203
   0.46666672  0.13333327  0.33304535
   0.46666673  0.13333332  0.66637870
   0.46666666  0.13333326  0.99971214
   0.46666674  0.33333331  0.33304534
   0.46666668  0.33333330  0.66637877
   0.46666672  0.33333332  0.99971201
   0.46666671  0.53333327  0.33304534
   0.46666669  0.53333330  0.66637869
   0.46666670  0.53333327  0.99971197
   0.46666672  0.73333332  0.33304530
   0.46666665  0.73333325  0.66637868
   0.46666667  0.73333329  0.99971204
   0.46666670  0.93333328  0.33304535
   0.46666670  0.93333327  0.66637868
   0.46666672  0.93333329  0.99971201
   0.66666665  0.13333326  0.33304533
   0.66666666  0.13333325  0.66637871
   0.66666673  0.13333330  0.99971204
   0.66666675  0.33333331  0.33304539
   0.66666673  0.33333330  0.66637871
   0.66666672  0.33333328  0.99971208
   0.66666665  0.53333328  0.33304536
   0.66666668  0.53333332  0.66637865
   0.66666662  0.53333322  0.99971200
   0.66666667  0.73333328  0.33304537
   0.66666671  0.73333328  0.66637867
   0.66666667  0.73333329  0.99971206
   0.66666669  0.93333330  0.33304530
   0.66666668  0.93333326  0.66637870
   0.66666670  0.93333330  0.99971203
   0.86666664  0.13333326  0.33304536
   0.86666666  0.13333326  0.66637872
   0.86666666  0.13333329  0.99971205
   0.86666667  0.33333328  0.33304534
   0.86666669  0.33333329  0.66637875
   0.86666666  0.33333326  0.99971206
   0.86666673  0.53333330  0.33304536
   0.86666667  0.53333328  0.66637868
   0.86666670  0.53333326  0.99971202
   0.86666671  0.73333331  0.33304540
   0.86666671  0.73333326  0.66637869
   0.86666672  0.73333325  0.99971209
   0.86666671  0.93333329  0.33304542
   0.86666667  0.93333326  0.66637867
   0.86666667  0.93333328  0.99971202
   0.13333339  0.06666677  0.16637870
   0.13333329  0.06666667  0.49971198
   0.13333332  0.06666673  0.83304531
   0.13333333  0.26666673  0.16637867
   0.13333335  0.26666673  0.49971202
   0.13333336  0.26666673  0.83304539
   0.13333334  0.46666676  0.16637865
   0.13333329  0.46666673  0.49971206
   0.13333337  0.46666674  0.83304538
   0.13333336  0.66666674  0.16637870
   0.13333324  0.66666667  0.49971205
   0.13333331  0.66666672  0.83304536
   0.13333333  0.86666675  0.16637873
   0.13333336  0.86666676  0.49971206
   0.13333330  0.86666670  0.83304537
   0.33333332  0.06666676  0.16637867
   0.33333323  0.06666668  0.49971205
   0.33333335  0.06666672  0.83304531
   0.33333327  0.26666677  0.16637870
   0.33333330  0.26666679  0.49971197
   0.33333330  0.26666673  0.83304530
   0.33333329  0.46666670  0.16637874
   0.33333337  0.46666676  0.49971202
   0.33333330  0.46666669  0.83304536
   0.33333331  0.66666669  0.16637867
   0.33333331  0.66666669  0.49971205
   0.33333328  0.66666669  0.83304539
   0.33333335  0.86666671  0.16637873
   0.33333328  0.86666672  0.49971203
   0.33333332  0.86666674  0.83304532
   0.53333333  0.06666669  0.16637870
   0.53333334  0.06666678  0.49971200
   0.53333335  0.06666671  0.83304535
   0.53333333  0.26666669  0.16637872
   0.53333329  0.26666670  0.49971204
   0.53333333  0.26666672  0.83304533
   0.53333329  0.46666676  0.16637870
   0.53333329  0.46666670  0.49971200
   0.53333328  0.46666672  0.83304537
   0.53333330  0.66666672  0.16637869
   0.53333333  0.66666669  0.49971200
   0.53333340  0.66666675  0.83304538
   0.53333335  0.86666671  0.16637866
   0.53333332  0.86666673  0.49971204
   0.53333333  0.86666671  0.83304538
   0.73333333  0.06666676  0.16637870
   0.73333333  0.06666673  0.49971202
   0.73333332  0.06666675  0.83304539
   0.73333328  0.26666671  0.16637869
   0.73333332  0.26666670  0.49971198
   0.73333337  0.26666679  0.83304533
   0.73333332  0.46666667  0.16637865
   0.73333331  0.46666675  0.49971200
   0.73333331  0.46666669  0.83304538
   0.73333325  0.66666671  0.16637867
   0.73333335  0.66666673  0.49971205
   0.73333332  0.66666670  0.83304532
   0.73333328  0.86666673  0.16637867
   0.73333331  0.86666668  0.49971201
   0.73333325  0.86666668  0.83304537
   0.93333334  0.06666675  0.16637865
   0.93333331  0.06666670  0.49971203
   0.93333333  0.06666676  0.83304532
   0.93333337  0.26666675  0.16637866
   0.93333335  0.26666673  0.49971201
   0.93333327  0.26666670  0.83304531
   0.93333330  0.46666673  0.16637864
   0.93333328  0.46666671  0.49971202
   0.93333327  0.46666672  0.83304529
   0.93333323  0.66666669  0.16637871
   0.93333331  0.66666676  0.49971203
   0.93333331  0.66666670  0.83304537
   0.93333326  0.86666669  0.16637869
   0.93333330  0.86666673  0.49971202
   0.93333327  0.86666670  0.83304538
   0.06666668  0.13333336  0.12528794
   0.06666662  0.13333330  0.45862137
   0.06666666  0.13333334  0.79195464
   0.06666668  0.33333331  0.12528796
   0.06666672  0.33333335  0.45862130
   0.06666664  0.33333325  0.79195462
   0.06666663  0.53333329  0.12528801
   0.06666662  0.53333324  0.45862127
   0.06666672  0.53333336  0.79195467
   0.06666672  0.73333332  0.12528802
   0.06666666  0.73333326  0.45862133
   0.06666666  0.73333332  0.79195465
   0.06666670  0.93333334  0.12528800
   0.06666670  0.93333327  0.45862132
   0.06666668  0.93333331  0.79195464
   0.26666668  0.13333334  0.12528794
   0.26666666  0.13333331  0.45862121
   0.26666662  0.13333328  0.79195462
   0.26666671  0.33333335  0.12528797
   0.26666668  0.33333327  0.45862132
   0.26666667  0.33333327  0.79195463
   0.26666665  0.53333332  0.12528798
   0.26666668  0.53333330  0.45862135
   0.26666670  0.53333329  0.79195466
   0.26666669  0.73333335  0.12528805
   0.26666665  0.73333329  0.45862131
   0.26666673  0.73333333  0.79195466
   0.26666670  0.93333329  0.12528800
   0.26666667  0.93333334  0.45862135
   0.26666666  0.93333330  0.79195460
   0.46666667  0.13333329  0.12528800
   0.46666668  0.13333330  0.45862130
   0.46666662  0.13333329  0.79195465
   0.46666671  0.33333325  0.12528798
   0.46666670  0.33333333  0.45862132
   0.46666667  0.33333328  0.79195457
   0.46666668  0.53333331  0.12528805
   0.46666671  0.53333331  0.45862121
   0.46666672  0.53333329  0.79195462
   0.46666669  0.73333337  0.12528799
   0.46666672  0.73333333  0.45862129
   0.46666667  0.73333324  0.79195464
   0.46666672  0.93333327  0.12528795
   0.46666666  0.93333327  0.45862132
   0.46666667  0.93333332  0.79195461
   0.66666669  0.13333329  0.12528803
   0.66666666  0.13333329  0.45862131
   0.66666669  0.13333333  0.79195467
   0.66666672  0.33333332  0.12528792
   0.66666667  0.33333335  0.45862130
   0.66666669  0.33333327  0.79195459
   0.66666662  0.53333327  0.12528796
   0.66666673  0.53333333  0.45862126
   0.66666669  0.53333329  0.79195462
   0.66666673  0.73333334  0.12528792
   0.66666666  0.73333326  0.45862134
   0.66666668  0.73333331  0.79195460
   0.66666669  0.93333328  0.12528801
   0.66666675  0.93333334  0.45862135
   0.66666667  0.93333331  0.79195464
   0.86666667  0.13333330  0.12528798
   0.86666670  0.13333331  0.45862130
   0.86666665  0.13333324  0.79195463
   0.86666669  0.33333324  0.12528803
   0.86666660  0.33333328  0.45862134
   0.86666675  0.33333337  0.79195467
   0.86666669  0.53333331  0.12528796
   0.86666671  0.53333329  0.45862127
   0.86666671  0.53333330  0.79195465
   0.86666670  0.73333329  0.12528796
   0.86666668  0.73333330  0.45862126
   0.86666663  0.73333327  0.79195472
   0.86666679  0.93333332  0.12528803
   0.86666666  0.93333326  0.45862133
   0.86666672  0.93333330  0.79195462
   0.13333334  0.06666672  0.29195467
   0.13333331  0.06666667  0.62528797
   0.13333333  0.06666668  0.95862131
   0.13333328  0.26666668  0.29195462
   0.13333331  0.26666675  0.62528794
   0.13333331  0.26666671  0.95862134
   0.13333335  0.46666674  0.29195462
   0.13333331  0.46666674  0.62528802
   0.13333333  0.46666670  0.95862128
   0.13333332  0.66666668  0.29195467
   0.13333334  0.66666669  0.62528799
   0.13333334  0.66666676  0.95862134
   0.13333331  0.86666668  0.29195465
   0.13333333  0.86666666  0.62528796
   0.13333326  0.86666665  0.95862127
   0.33333331  0.06666671  0.29195459
   0.33333334  0.06666674  0.62528794
   0.33333333  0.06666666  0.95862130
   0.33333327  0.26666668  0.29195464
   0.33333337  0.26666673  0.62528799
   0.33333329  0.26666670  0.95862128
   0.33333340  0.46666674  0.29195467
   0.33333327  0.46666671  0.62528796
   0.33333334  0.46666671  0.95862134
   0.33333331  0.66666667  0.29195461
   0.33333337  0.66666672  0.62528799
   0.33333332  0.66666669  0.95862128
   0.33333339  0.86666674  0.29195466
   0.33333333  0.86666676  0.62528797
   0.33333332  0.86666671  0.95862131
   0.53333336  0.06666674  0.29195466
   0.53333333  0.06666672  0.62528797
   0.53333324  0.06666664  0.95862128
   0.53333329  0.26666669  0.29195463
   0.53333333  0.26666675  0.62528796
   0.53333338  0.26666676  0.95862129
   0.53333328  0.46666665  0.29195465
   0.53333329  0.46666674  0.62528795
   0.53333332  0.46666674  0.95862124
   0.53333335  0.66666673  0.29195459
   0.53333327  0.66666667  0.62528793
   0.53333330  0.66666670  0.95862128
   0.53333327  0.86666668  0.29195473
   0.53333332  0.86666665  0.62528795
   0.53333336  0.86666674  0.95862126
   0.73333331  0.06666669  0.29195462
   0.73333326  0.06666667  0.62528798
   0.73333331  0.06666668  0.95862135
   0.73333336  0.26666670  0.29195458
   0.73333331  0.26666673  0.62528799
   0.73333329  0.26666664  0.95862133
   0.73333326  0.46666667  0.29195462
   0.73333332  0.46666670  0.62528797
   0.73333338  0.46666673  0.95862129
   0.73333328  0.66666667  0.29195459
   0.73333335  0.66666668  0.62528798
   0.73333328  0.66666668  0.95862135
   0.73333331  0.86666676  0.29195466
   0.73333334  0.86666667  0.62528798
   0.73333335  0.86666670  0.95862128
   0.93333337  0.06666678  0.29195464
   0.93333333  0.06666670  0.62528803
   0.93333331  0.06666662  0.95862129
   0.93333337  0.26666670  0.29195472
   0.93333323  0.26666662  0.62528796
   0.93333330  0.26666661  0.95862129
   0.93333327  0.46666669  0.29195468
   0.93333329  0.46666667  0.62528798
   0.93333328  0.46666662  0.95862133
   0.93333325  0.66666663  0.29195467
   0.93333328  0.66666665  0.62528794
   0.93333332  0.66666670  0.95862129
   0.93333331  0.86666672  0.29195465
   0.93333332  0.86666667  0.62528794
   0.93333334  0.86666667  0.95862134
 
 position of ions in cartesian coordinates  (Angst):
   1.60965797  0.92933694  5.24030742
   1.60965874  0.92933754 10.48514568
   1.60965753  0.92933700 15.72998454
   3.21931585  3.71734968  5.24030838
   3.21931643  3.71735029 10.48514569
   3.21931586  3.71734938 15.72998504
   4.82897437  6.50536298  5.24030717
   4.82897457  6.50536274 10.48514596
   4.82897355  6.50536266 15.72998497
   6.43863210  9.29337730  5.24030804
   6.43863184  9.29337716 10.48514462
   6.43863217  9.29337688 15.72998351
   8.04829025 12.08139030  5.24030715
   8.04829019 12.08139002 10.48514581
   8.04829040 12.08138990 15.72998450
   3.21931801 -1.85867852  5.24030682
   3.21931778 -1.85867827 10.48514601
   3.21931682 -1.85867700 15.72998501
   4.82897520  0.92933602  5.24030726
   4.82897491  0.92933642 10.48514584
   4.82897531  0.92933662 15.72998456
   6.43863439  3.71734953  5.24030701
   6.43863380  3.71734831 10.48514544
   6.43863291  3.71734933 15.72998394
   8.04829224  6.50536272  5.24030708
   8.04829081  6.50536271 10.48514644
   8.04829158  6.50536220 15.72998531
   9.65794945  9.29337583  5.24030694
   9.65794957  9.29337616 10.48514586
   9.65794916  9.29337565 15.72998419
   4.82897687 -4.64669220  5.24030702
   4.82897718 -4.64669147 10.48514581
   4.82897596 -4.64669142 15.72998601
   6.43863548 -1.85867841  5.24030690
   6.43863477 -1.85867767 10.48514695
   6.43863508 -1.85867798 15.72998388
   8.04829302  0.92933473  5.24030689
   8.04829295  0.92933537 10.48514551
   8.04829268  0.92933496 15.72998326
   9.65795164  3.71734861  5.24030621
   9.65795041  3.71734872 10.48514542
   9.65795067  3.71734898 15.72998436
  11.26760932  6.50536166  5.24030687
  11.26760908  6.50536170 10.48514533
  11.26760925  6.50536148 15.72998381
   6.43863551 -7.43470525  5.24030668
   6.43863538 -7.43470560 10.48514599
   6.43863622 -7.43470579 15.72998440
   8.04829487 -4.64669254  5.24030765
   8.04829447 -4.64669238 10.48514582
   8.04829406 -4.64669269 15.72998498
   9.65795200 -1.85867840  5.24030703
   9.65795232 -1.85867821 10.48514491
   9.65795096 -1.85867873 15.72998359
  11.26761028  0.92933477  5.24030721
  11.26761044  0.92933417 10.48514511
  11.26761001  0.92933483 15.72998451
  12.87726870  3.71734807  5.24030603
  12.87726821  3.71734770 10.48514551
  12.87726846  3.71734809 15.72998404
   8.04829481-10.22271918  5.24030713
   8.04829476-10.22271954 10.48514594
   8.04829480-10.22271902 15.72998440
   9.65795329 -7.43470591  5.24030673
   9.65795332 -7.43470610 10.48514651
   9.65795272 -7.43470616 15.72998454
  11.26761202 -4.64669319  5.24030696
  11.26761121 -4.64669260 10.48514524
  11.26761118 -4.64669337 15.72998393
  12.87727015 -1.85867942  5.24030762
  12.87726959 -1.85868018 10.48514547
  12.87726941 -1.85868044 15.72998492
  14.48692814  0.92933366  5.24030781
  14.48692740  0.92933373 10.48514507
  14.48692737  0.92933407 15.72998375
   1.60966006 -0.92933759  2.61788825
   1.60965830 -0.92933757  7.86272587
   1.60965889 -0.92933713 13.10756425
   3.21931745  1.85867598  2.61788769
   3.21931740  1.85867586  7.86272644
   3.21931731  1.85867571 13.10756547
   4.82897585  4.64668971  2.61788733
   4.82897508  4.64668995  7.86272704
   4.82897562  4.64668891 13.10756538
   6.43863409  7.43470246  2.61788809
   6.43863229  7.43470315  7.86272676
   6.43863318  7.43470292 13.10756502
   8.04829201 10.22271624  2.61788843
   8.04829217 10.22271613  7.86272691
   8.04829103 10.22271610 13.10756505
   3.21931874 -3.71735074  2.61788773
   3.21931721 -3.71735058  7.86272696
   3.21931831 -3.71735165 13.10756425
   4.82897653 -0.92933656  2.61788803
   4.82897681 -0.92933665  7.86272566
   4.82897612 -0.92933753 13.10756408
   6.43863436  1.85867551  2.61788863
   6.43863526  1.85867528  7.86272631
   6.43863403  1.85867529 13.10756496
   8.04829260  4.64668842  2.61788751
   8.04829234  4.64668838  7.86272683
   8.04829202  4.64668887 13.10756541
   9.65795118  7.43470155  2.61788844
   9.65795055  7.43470265  7.86272640
   9.65795082  7.43470233 13.10756421
   4.82897758 -6.50536592  2.61788808
   4.82897823 -6.50536487  7.86272605
   4.82897764 -6.50536585 13.10756489
   6.43863573 -3.71735247  2.61788826
   6.43863532 -3.71735179  7.86272662
   6.43863567 -3.71735209 13.10756444
   8.04829405 -0.92933765  2.61788798
   8.04829349 -0.92933856  7.86272602
   8.04829340 -0.92933802 13.10756498
   9.65795200  1.85867503  2.61788779
   9.65795182  1.85867405  7.86272594
   9.65795269  1.85867399 13.10756520
  11.26761042  4.64668753  2.61788720
  11.26761025  4.64668817  7.86272646
  11.26760993  4.64668781 13.10756518
   6.43863744 -9.29337888  2.61788796
   6.43863699 -9.29337935  7.86272633
   6.43863697 -9.29337880 13.10756538
   8.04829483 -6.50536554  2.61788771
   8.04829482 -6.50536625  7.86272561
   8.04829585 -6.50536578 13.10756432
   9.65795296 -3.71735343  2.61788710
   9.65795335 -3.71735201  7.86272586
   9.65795266 -3.71735281 13.10756510
  11.26761084 -0.92933852  2.61788740
  11.26761154 -0.92933960  7.86272663
  11.26761098 -0.92933958 13.10756420
  12.87726934  1.85867477  2.61788728
  12.87726904  1.85867367  7.86272590
  12.87726831  1.85867447 13.10756488
   8.04829678-12.08139332  2.61788721
   8.04829598-12.08139359  7.86272642
   8.04829639-12.08139296 13.10756426
   9.65795515 -9.29338026  2.61788731
   9.65795462 -9.29338032  7.86272610
   9.65795359 -9.29337965 13.10756404
  11.26761257 -6.50536620  2.61788694
  11.26761203 -6.50536628  7.86272621
  11.26761194 -6.50536594 13.10756367
  12.87726984 -3.71735243  2.61788791
  12.87727083 -3.71735267  7.86272619
  12.87727014 -3.71735349 13.10756480
  14.48692821 -0.92933958  2.61788763
  14.48692866 -0.92933969  7.86272612
  14.48692797 -0.92933961 13.10756495
   1.60965881  0.92933770  1.97134497
   1.60965762  0.92933774  7.21618497
   1.60965812  0.92933782 12.46102249
   3.21931654  3.71735044  1.97134521
   3.21931694  3.71735036  7.21618382
   3.21931539  3.71735021 12.46102225
   4.82897410  6.50536418  1.97134595
   4.82897343  6.50536368  7.21618339
   4.82897498  6.50536383 12.46102285
   6.43863318  9.29337667  1.97134611
   6.43863205  9.29337676  7.21618418
   6.43863228  9.29337753 12.46102258
   8.04829126 12.08139057  1.97134573
   8.04829053 12.08138958  7.21618404
   8.04829053 12.08139040 12.46102241
   3.21931791 -1.85867651  1.97134497
   3.21931736 -1.85867665  7.21618238
   3.21931658 -1.85867650 12.46102211
   4.82897634  0.92933656  1.97134536
   4.82897525  0.92933584  7.21618416
   4.82897506  0.92933600 12.46102229
   6.43863384  3.71735028  1.97134548
   6.43863365  3.71734963  7.21618461
   6.43863366  3.71734920 12.46102275
   8.04829250  6.50536335  1.97134654
   8.04829148  6.50536328  7.21618388
   8.04829228  6.50536268 12.46102266
   9.65795016  9.29337587  1.97134563
   9.65795017  9.29337696  7.21618448
   9.65794961  9.29337646 12.46102173
   4.82897673 -4.64669120  1.97134574
   4.82897672 -4.64669119  7.21618384
   4.82897600 -4.64669032 12.46102251
   6.43863490 -1.85867880  1.97134547
   6.43863527 -1.85867775  7.21618399
   6.43863444 -1.85867799 12.46102133
   8.04829319  0.92933570  1.97134652
   8.04829329  0.92933527  7.21618221
   8.04829308  0.92933497 12.46102207
   9.65795200  3.71734970  1.97134545
   9.65795172  3.71734877  7.21618354
   9.65795038  3.71734831 12.46102231
  11.26760958  6.50536129  1.97134477
  11.26760890  6.50536219  7.21618388
  11.26760912  6.50536265 12.46102178
   6.43863628 -7.43470541  1.97134625
   6.43863577 -7.43470501  7.21618382
   6.43863624 -7.43470484 12.46102282
   8.04829487 -4.64669211  1.97134437
   8.04829450 -4.64669082  7.21618369
   8.04829378 -4.64669236 12.46102143
   9.65795171 -1.85867801  1.97134508
   9.65795298 -1.85867871  7.21618294
   9.65795215 -1.85867870 12.46102195
  11.26761136  0.92933479  1.97134442
  11.26760997  0.92933457  7.21618418
  11.26761030  0.92933502 12.46102163
  12.87726861  3.71734780  1.97134568
  12.87726951  3.71734782  7.21618434
  12.87726838  3.71734859 12.46102210
   8.04829545-10.22271910  1.97134540
   8.04829554-10.22271931  7.21618371
   8.04829443-10.22271950 12.46102212
   9.65795324 -7.43470683  1.97134608
   9.65795269 -7.43470504  7.21618424
   9.65795447 -7.43470579 12.46102271
  11.26761194 -4.64669259  1.97134502
  11.26761171 -4.64669301  7.21618309
  11.26761168 -4.64669284 12.46102231
  12.87727000 -1.85867963  1.97134491
  12.87726974 -1.85867903  7.21618287
  12.87726893 -1.85867878 12.46102336
  14.48692909  0.92933301  1.97134601
  14.48692744  0.92933387  7.21618402
  14.48692809  0.92933369 12.46102183
   1.60965931 -0.92933757  4.59376529
   1.60965844 -0.92933773  9.83860322
   1.60965852 -0.92933797 15.08344184
   3.21931663  1.85867601  4.59376445
   3.21931720  1.85867653  9.83860270
   3.21931669  1.85867616 15.08344225
   4.82897576  4.64668915  4.59376428
   4.82897523  4.64668974  9.83860385
   4.82897493  4.64668891 15.08344135
   6.43863315  7.43470227  4.59376505
   6.43863328  7.43470204  9.83860341
   6.43863361  7.43470306 15.08344216
   8.04829123 10.22271570  4.59376467
   8.04829105 10.22271517  9.83860281
   8.04829023 10.22271596 15.08344106
   3.21931825 -3.71735133  4.59376391
   3.21931848 -3.71735130  9.83860271
   3.21931763 -3.71735225 15.08344165
   4.82897575 -0.92933784  4.59376469
   4.82897683 -0.92933842  9.83860346
   4.82897571 -0.92933782 15.08344124
   6.43863544  1.85867455  4.59376513
   6.43863398  1.85867595  9.83860291
   6.43863443  1.85867495 15.08344214
   8.04829230  4.64668816  4.59376402
   8.04829301  4.64668792  9.83860331
   8.04829217  4.64668840 15.08344118
   9.65795170  7.43470136  4.59376489
   9.65795110  7.43470246  9.83860299
   9.65795049  7.43470193 15.08344155
   4.82897819 -6.50536558  4.59376492
   4.82897763 -6.50536551  9.83860309
   4.82897607 -6.50536531 15.08344118
   6.43863535 -3.71735209  4.59376445
   6.43863598 -3.71735181  9.83860282
   6.43863627 -3.71735220 15.08344129
   8.04829309 -0.92933900  4.59376465
   8.04829366 -0.92933794  9.83860275
   8.04829372 -0.92933832 15.08344053
   9.65795243  1.85867437  4.59376374
   9.65795112  1.85867463  9.83860234
   9.65795140  1.85867476 15.08344114
  11.26760951  4.64668807  4.59376589
  11.26760944  4.64668706  9.83860256
  11.26761036  4.64668768 15.08344081
   6.43863662 -9.29337961  4.59376418
   6.43863593 -9.29337923  9.83860321
   6.43863626 -9.29337977 15.08344229
   8.04829531 -6.50536674  4.59376359
   8.04829498 -6.50536564  9.83860332
   8.04829389 -6.50536674 15.08344189
   9.65795244 -3.71735254  4.59376420
   9.65795293 -3.71735303  9.83860292
   9.65795356 -3.71735334 15.08344129
  11.26761074 -0.92933947  4.59376367
  11.26761118 -0.92934032  9.83860305
  11.26761041 -0.92933918 15.08344221
  12.87726977  1.85867463  4.59376478
  12.87726916  1.85867301  9.83860303
  12.87726932  1.85867334 15.08344093
   8.04829725-12.08139321  4.59376450
   8.04829610-12.08139382  9.83860387
   8.04829508-12.08139459 15.08344122
   9.65795470 -9.29338102  4.59376571
   9.65795274 -9.29338006  9.83860280
   9.65795305 -9.29338114 15.08344114
  11.26761193 -6.50536635  4.59376505
  11.26761176 -6.50536691  9.83860304
  11.26761108 -6.50536750 15.08344183
  12.87726947 -3.71735365  4.59376480
  12.87726965 -3.71735386  9.83860232
  12.87727019 -3.71735349 15.08344109
  14.48692875 -0.92933977  4.59376454
  14.48692825 -0.92934072  9.83860239
  14.48692820 -0.92934098 15.08344189
 


--------------------------------------------------------------------------------------------------------


 use parallel FFT for orbitals z direction half grid
 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   32081

 maximum and minimum number of plane-waves per node :      1340     1334

 maximum number of plane-waves:     32081
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   25
   IXMIN=  -26   IYMIN=  -26   IZMIN=    0


 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    60505. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7632. kBytes
   fftplans  :       4204. kBytes
   grid      :      12203. kBytes
   one-center:        105. kBytes
   wavefun   :       6361. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 51
  (NGX  =216   NGY  =216   NGZ  =216)
  gives a total of 143259 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1200.0000000 magnetization     180.0000000
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          644
 Maximum index for augmentation-charges          949 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.116
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0079: real time      0.0080


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1829: real time      0.1939
    SETDIJ:  cpu time      1.0125: real time      1.0331
     EDDAV:  cpu time      5.6330: real time      5.7174
       DOS:  cpu time      0.0024: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      6.8309: real time      6.9496

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.8114650E+04  (-0.5378270E+05)
 number of electron    1200.0000000 magnetization     180.0000000
 augmentation part     1200.0000000 magnetization     180.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.34710577
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.05367472
  eigenvalues    EBANDS =      4097.94818873
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8114.64974710 eV

  energy without entropy =     8114.70342182  energy(sigma->0) =     8114.67658446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time      6.6620: real time      6.7436
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      6.6625: real time      6.7442

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) :-0.9247509E+04  (-0.8641311E+04)
 number of electron    1200.0000000 magnetization     180.0000000
 augmentation part     1200.0000000 magnetization     180.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.34710577
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5149.61494965
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1132.85971655 eV

  energy without entropy =    -1132.85971655  energy(sigma->0) =    -1132.85971655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time      6.8651: real time      6.9540
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      6.8662: real time      6.9551

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.9315933E+03  (-0.9170201E+03)
 number of electron    1200.0000000 magnetization     180.0000000
 augmentation part     1200.0000000 magnetization     180.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.34710577
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6081.20828213
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2064.45304904 eV

  energy without entropy =    -2064.45304904  energy(sigma->0) =    -2064.45304904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time      6.7518: real time      6.8119
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      6.7529: real time      6.8129

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) :-0.2627773E+02  (-0.2606495E+02)
 number of electron    1200.0000000 magnetization     180.0000000
 augmentation part     1200.0000000 magnetization     180.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.34710577
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6107.48600957
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.73077648 eV

  energy without entropy =    -2090.73077648  energy(sigma->0) =    -2090.73077648


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time      7.2919: real time      7.3540
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1489: real time      0.1499
    MIXING:  cpu time      0.0052: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time      7.4468: real time      7.5233

 eigenvalue-minimisations  :  4524
 total energy-change (2. order) :-0.7391735E+00  (-0.7373660E+00)
 number of electron    1199.9999599 magnetization     140.3913960
 augmentation part       -0.2121318 magnetization     142.3689142

 Broyden mixing:
  rms(total) = 0.11912E+02    rms(broyden)= 0.11910E+02
  rms(prec ) = 0.13294E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.34710577
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6108.22518308
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.46994998 eV

  energy without entropy =    -2091.46994998  energy(sigma->0) =    -2091.46994998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1618: real time      0.1631
    SETDIJ:  cpu time      1.0158: real time      1.0203
    EDDIAG:  cpu time      0.6733: real time      0.6899
  RMM-DIIS:  cpu time      3.3389: real time      3.3669
    ORTHCH:  cpu time      0.1733: real time      0.1745
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0031: real time      0.0345
    --------------------------------------------
      LOOP:  cpu time      5.5130: real time      5.5969

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.3092334E+03  (-0.1096031E+03)
 number of electron    1199.9999708 magnetization     106.2849408
 augmentation part      -25.3477549 magnetization     104.9830760

 Broyden mixing:
  rms(total) = 0.49690E+01    rms(broyden)= 0.49679E+01
  rms(prec ) = 0.51028E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  1.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11646.41207792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       280.22253587
  PAW double counting   =     67492.76914571   -64170.08711033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3710.61792378
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1782.23656670 eV

  energy without entropy =    -1782.23656670  energy(sigma->0) =    -1782.23656670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1683: real time      0.1701
    SETDIJ:  cpu time      1.0153: real time      1.0200
    EDDIAG:  cpu time      0.6494: real time      0.6549
  RMM-DIIS:  cpu time      3.3206: real time      3.3483
    ORTHCH:  cpu time      0.1651: real time      0.1664
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1760: real time      0.1770
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4985: real time      5.5405

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.2252638E+02  (-0.1904116E+02)
 number of electron    1199.9999727 magnetization      59.4542065
 augmentation part      -31.7291739 magnetization      57.7794702

 Broyden mixing:
  rms(total) = 0.31917E+01    rms(broyden)= 0.31910E+01
  rms(prec ) = 0.32584E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3314
  1.1950  1.4679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11936.56907444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       301.92717005
  PAW double counting   =     92614.65780782   -89315.34302138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3441.32468973
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1804.76294394 eV

  energy without entropy =    -1804.76294394  energy(sigma->0) =    -1804.76294394


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1520
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6487: real time      0.6542
  RMM-DIIS:  cpu time      3.3092: real time      3.3376
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4093: real time      5.4517

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.1212895E+02  (-0.1884711E+01)
 number of electron    1199.9999723 magnetization      38.7620937
 augmentation part      -30.4555555 magnetization      37.6001466

 Broyden mixing:
  rms(total) = 0.13441E+01    rms(broyden)= 0.13441E+01
  rms(prec ) = 0.13594E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3938
  2.3879  1.1248  0.6688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11717.72278072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.69086884
  PAW double counting   =    120588.37259414  -117308.94087130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3636.18056616
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1816.89189146 eV

  energy without entropy =    -1816.89189146  energy(sigma->0) =    -1816.89189146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1732: real time      0.1769
    SETDIJ:  cpu time      1.0157: real time      1.0203
    EDDIAG:  cpu time      0.6716: real time      0.6773
  RMM-DIIS:  cpu time      3.3509: real time      3.3798
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.4996: real time      5.5445

 eigenvalue-minimisations  :  3421
 total energy-change (2. order) :-0.2856749E+01  (-0.4840902E+00)
 number of electron    1199.9999723 magnetization      28.5071548
 augmentation part      -30.5909175 magnetization      27.4357208

 Broyden mixing:
  rms(total) = 0.75924E+00    rms(broyden)= 0.75923E+00
  rms(prec ) = 0.77503E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
  2.5614  0.9877  0.9582  0.6267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11746.60066650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.20884538
  PAW double counting   =    129629.25849013  -126357.87015113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3603.63402159
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1819.74863997 eV

  energy without entropy =    -1819.74863997  energy(sigma->0) =    -1819.74863997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1515
    SETDIJ:  cpu time      0.9906: real time      1.0217
    EDDIAG:  cpu time      0.6447: real time      0.6502
  RMM-DIIS:  cpu time      3.3996: real time      3.4301
    ORTHCH:  cpu time      0.1410: real time      0.1420
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4761: real time      5.5464

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.1525563E+01  (-0.3226742E+00)
 number of electron    1199.9999726 magnetization       4.7152478
 augmentation part      -31.4987004 magnetization       3.8267939

 Broyden mixing:
  rms(total) = 0.52359E+00    rms(broyden)= 0.52358E+00
  rms(prec ) = 0.52411E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6323
  3.0805  2.4235  1.0210  1.0210  0.6153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11814.29705223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       292.06688685
  PAW double counting   =    130490.38677583  -127220.10316452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3541.21651284
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1821.27420316 eV

  energy without entropy =    -1821.27420316  energy(sigma->0) =    -1821.27420316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1519
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6444: real time      0.6498
  RMM-DIIS:  cpu time      3.2939: real time      3.3224
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3921: real time      5.4343

 eigenvalue-minimisations  :  3396
 total energy-change (2. order) :-0.2021173E+01  (-0.2646782E+00)
 number of electron    1199.9999728 magnetization       1.0036264
 augmentation part      -31.9018222 magnetization       0.6514060

 Broyden mixing:
  rms(total) = 0.18373E+00    rms(broyden)= 0.18364E+00
  rms(prec ) = 0.19627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6521
  4.2255  2.3982  0.9787  0.9787  0.7285  0.6028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11835.05874910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       291.93668124
  PAW double counting   =    127246.36249409  -123973.90043088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3524.52423561
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.29537653 eV

  energy without entropy =    -1823.29537653  energy(sigma->0) =    -1823.29537653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1516: real time      0.1529
    SETDIJ:  cpu time      1.0157: real time      1.0207
    EDDIAG:  cpu time      0.6462: real time      0.6517
  RMM-DIIS:  cpu time      3.3885: real time      3.4190
    ORTHCH:  cpu time      0.1388: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4908: real time      5.5353

 eigenvalue-minimisations  :  3386
 total energy-change (2. order) :-0.5540173E-01  (-0.4681941E-01)
 number of electron    1199.9999728 magnetization       0.3283841
 augmentation part      -31.8101758 magnetization       0.0904875

 Broyden mixing:
  rms(total) = 0.71400E-01    rms(broyden)= 0.71364E-01
  rms(prec ) = 0.77657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5636
  4.4502  2.4022  0.9627  0.9627  0.9157  0.6014  0.6503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11815.49688230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.43060060
  PAW double counting   =    127670.90765792  -124398.60851158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3542.47250664
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.35077826 eV

  energy without entropy =    -1823.35077826  energy(sigma->0) =    -1823.35077826


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1504
    SETDIJ:  cpu time      1.0160: real time      1.0209
    EDDIAG:  cpu time      0.7018: real time      0.7076
  RMM-DIIS:  cpu time      3.4481: real time      3.4782
    ORTHCH:  cpu time      0.1394: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6049: real time      5.6490

 eigenvalue-minimisations  :  3527
 total energy-change (2. order) :-0.1058648E-01  (-0.1498619E-01)
 number of electron    1199.9999727 magnetization       0.2084433
 augmentation part      -31.7388828 magnetization       0.0783162

 Broyden mixing:
  rms(total) = 0.37903E-01    rms(broyden)= 0.37878E-01
  rms(prec ) = 0.40542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4668
  4.4673  2.4187  1.0001  1.0001  0.8090  0.8090  0.5840  0.6465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11806.54646187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63711277
  PAW double counting   =    127632.58235531  -124360.20699877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3550.71623591
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.36136474 eV

  energy without entropy =    -1823.36136474  energy(sigma->0) =    -1823.36136474


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0164: real time      1.0215
    EDDIAG:  cpu time      0.6653: real time      0.6710
  RMM-DIIS:  cpu time      3.4185: real time      3.4480
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.5361: real time      5.5796

 eigenvalue-minimisations  :  3527
 total energy-change (2. order) :-0.4366253E-02  (-0.3858924E-02)
 number of electron    1199.9999727 magnetization       0.0141845
 augmentation part      -31.6934962 magnetization      -0.0430712

 Broyden mixing:
  rms(total) = 0.20051E-01    rms(broyden)= 0.20035E-01
  rms(prec ) = 0.20773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5510
  4.5155  2.4801  1.8922  1.0680  1.0680  1.0093  0.7377  0.6266  0.5614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11802.25422185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.20471629
  PAW double counting   =    127534.28593926  -124261.80670373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3554.68432470
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.36573100 eV

  energy without entropy =    -1823.36573100  energy(sigma->0) =    -1823.36573100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1683: real time      0.1718
    SETDIJ:  cpu time      1.0180: real time      1.0229
    EDDIAG:  cpu time      0.6451: real time      0.6506
  RMM-DIIS:  cpu time      3.4169: real time      3.4531
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.5367: real time      5.5889

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1503733E-02  (-0.1469438E-02)
 number of electron    1199.9999727 magnetization       0.0101300
 augmentation part      -31.6578614 magnetization       0.0056063

 Broyden mixing:
  rms(total) = 0.17281E-01    rms(broyden)= 0.17273E-01
  rms(prec ) = 0.17587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4880
  4.5223  2.3376  2.3376  1.0649  1.0649  0.8391  0.8391  0.6972  0.6201  0.5568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11799.31640235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.87267626
  PAW double counting   =    127540.69162811  -124268.17509170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3557.32890879
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.36723473 eV

  energy without entropy =    -1823.36723473  energy(sigma->0) =    -1823.36723473


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1689: real time      0.1701
    SETDIJ:  cpu time      1.0163: real time      1.0212
    EDDIAG:  cpu time      0.6735: real time      0.6791
  RMM-DIIS:  cpu time      3.0167: real time      3.0429
    ORTHCH:  cpu time      0.1386: real time      0.1400
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.1641: real time      5.2043

 eigenvalue-minimisations  :  3052
 total energy-change (2. order) :-0.5245788E-03  (-0.1890049E-03)
 number of electron    1199.9999727 magnetization       0.0020582
 augmentation part      -31.6621560 magnetization      -0.0027330

 Broyden mixing:
  rms(total) = 0.43587E-02    rms(broyden)= 0.43568E-02
  rms(prec ) = 0.47376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4709
  4.5415  2.5439  2.5439  1.0671  1.0671  0.8561  0.8561  0.8536  0.6747  0.6226
  0.5529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11800.26923712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.96272272
  PAW double counting   =    127592.96920612  -124320.49401825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3556.42529651
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.36775931 eV

  energy without entropy =    -1823.36775931  energy(sigma->0) =    -1823.36775931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1512: real time      0.1525
    SETDIJ:  cpu time      1.0155: real time      1.0202
    EDDIAG:  cpu time      0.6437: real time      0.6492
  RMM-DIIS:  cpu time      2.5351: real time      2.5569
    ORTHCH:  cpu time      0.1401: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4867: real time      4.5211

 eigenvalue-minimisations  :  2468
 total energy-change (2. order) :-0.2480920E-04  (-0.5034494E-04)
 number of electron    1199.9999727 magnetization       0.0020582
 augmentation part      -31.6621560 magnetization      -0.0027330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11800.74170115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.99912167
  PAW double counting   =    127593.45391701  -124320.97758196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3555.99040342
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.36778412 eV

  energy without entropy =    -1823.36778412  energy(sigma->0) =    -1823.36778412


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.1189       2 -13.1188       3 -13.1189       4 -13.1189       5 -13.1188
       6 -13.1189       7 -13.1188       8 -13.1189       9 -13.1189      10 -13.1189
      11 -13.1189      12 -13.1189      13 -13.1189      14 -13.1188      15 -13.1189
      16 -13.1189      17 -13.1189      18 -13.1189      19 -13.1189      20 -13.1189
      21 -13.1189      22 -13.1190      23 -13.1190      24 -13.1189      25 -13.1189
      26 -13.1188      27 -13.1189      28 -13.1189      29 -13.1187      30 -13.1188
      31 -13.1189      32 -13.1189      33 -13.1189      34 -13.1188      35 -13.1189
      36 -13.1189      37 -13.1188      38 -13.1189      39 -13.1189      40 -13.1188
      41 -13.1190      42 -13.1188      43 -13.1190      44 -13.1189      45 -13.1190
      46 -13.1188      47 -13.1189      48 -13.1188      49 -13.1190      50 -13.1189
      51 -13.1188      52 -13.1189      53 -13.1189      54 -13.1189      55 -13.1188
      56 -13.1189      57 -13.1189      58 -13.1189      59 -13.1189      60 -13.1191
      61 -13.1189      62 -13.1188      63 -13.1189      64 -13.1188      65 -13.1188
      66 -13.1188      67 -13.1189      68 -13.1190      69 -13.1189      70 -13.1190
      71 -13.1189      72 -13.1190      73 -13.1188      74 -13.1188      75 -13.1190
      76 -13.1189      77 -13.1190      78 -13.1188      79 -13.1188      80 -13.1189
      81 -13.1189      82 -13.1189      83 -13.1189      84 -13.1189      85 -13.1189
      86 -13.1190      87 -13.1189      88 -13.1189      89 -13.1189      90 -13.1188
      91 -13.1189      92 -13.1188      93 -13.1189      94 -13.1188      95 -13.1189
      96 -13.1189      97 -13.1189      98 -13.1189      99 -13.1189     100 -13.1188
     101 -13.1189     102 -13.1189     103 -13.1189     104 -13.1189     105 -13.1190
     106 -13.1189     107 -13.1188     108 -13.1189     109 -13.1188     110 -13.1188
     111 -13.1190     112 -13.1189     113 -13.1189     114 -13.1189     115 -13.1188
     116 -13.1189     117 -13.1188     118 -13.1189     119 -13.1190     120 -13.1189
     121 -13.1189     122 -13.1189     123 -13.1189     124 -13.1188     125 -13.1188
     126 -13.1189     127 -13.1190     128 -13.1189     129 -13.1189     130 -13.1190
     131 -13.1190     132 -13.1188     133 -13.1189     134 -13.1189     135 -13.1188
     136 -13.1189     137 -13.1190     138 -13.1190     139 -13.1189     140 -13.1189
     141 -13.1190     142 -13.1188     143 -13.1189     144 -13.1189     145 -13.1188
     146 -13.1188     147 -13.1189     148 -13.1189     149 -13.1189     150 -13.1189
     151 -64.5028     152 -64.5028     153 -64.5029     154 -64.5028     155 -64.5028
     156 -64.5028     157 -64.5028     158 -64.5029     159 -64.5027     160 -64.5028
     161 -64.5028     162 -64.5028     163 -64.5028     164 -64.5029     165 -64.5027
     166 -64.5028     167 -64.5028     168 -64.5028     169 -64.5027     170 -64.5029
     171 -64.5028     172 -64.5029     173 -64.5029     174 -64.5028     175 -64.5028
     176 -64.5029     177 -64.5029     178 -64.5029     179 -64.5029     180 -64.5028
     181 -64.5028     182 -64.5029     183 -64.5028     184 -64.5028     185 -64.5029
     186 -64.5028     187 -64.5028     188 -64.5028     189 -64.5028     190 -64.5028
     191 -64.5029     192 -64.5029     193 -64.5028     194 -64.5029     195 -64.5028
     196 -64.5027     197 -64.5028     198 -64.5028     199 -64.5028     200 -64.5028
     201 -64.5028     202 -64.5028     203 -64.5029     204 -64.5028     205 -64.5028
     206 -64.5029     207 -64.5027     208 -64.5029     209 -64.5029     210 -64.5027
     211 -64.5028     212 -64.5028     213 -64.5027     214 -64.5027     215 -64.5028
     216 -64.5028     217 -64.5028     218 -64.5028     219 -64.5028     220 -64.5029
     221 -64.5029     222 -64.5029     223 -64.5028     224 -64.5029     225 -64.5028
     226 -64.5028     227 -64.5028     228 -64.5029     229 -64.5027     230 -64.5028
     231 -64.5028     232 -64.5028     233 -64.5029     234 -64.5029     235 -64.5027
     236 -64.5028     237 -64.5029     238 -64.5028     239 -64.5028     240 -64.5028
     241 -64.5028     242 -64.5028     243 -64.5029     244 -64.5028     245 -64.5028
     246 -64.5029     247 -64.5028     248 -64.5028     249 -64.5029     250 -64.5028
     251 -64.5028     252 -64.5028     253 -64.5027     254 -64.5028     255 -64.5029
     256 -64.5029     257 -64.5028     258 -64.5029     259 -64.5028     260 -64.5028
     261 -64.5028     262 -64.5028     263 -64.5029     264 -64.5029     265 -64.5027
     266 -64.5028     267 -64.5028     268 -64.5028     269 -64.5028     270 -64.5028
     271 -64.5028     272 -64.5028     273 -64.5029     274 -64.5028     275 -64.5027
     276 -64.5028     277 -64.5028     278 -64.5028     279 -64.5028     280 -64.5029
     281 -64.5028     282 -64.5029     283 -64.5028     284 -64.5028     285 -64.5028
     286 -64.5028     287 -64.5028     288 -64.5029     289 -64.5028     290 -64.5028
     291 -64.5029     292 -64.5028     293 -64.5028     294 -64.5028     295 -64.5028
     296 -64.5029     297 -64.5028     298 -64.5028     299 -64.5028     300 -64.5029
 
 
 
 E-fermi :   2.9885     XC(G=0): -10.7277     alpha+bet :-10.7496

 Fermi energy:         2.9885055612

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9266      1.00000
      2     -12.5165      1.00000
      3     -12.5165      1.00000
      4     -12.4136      1.00000
      5     -12.4136      1.00000
      6     -12.4136      1.00000
      7     -12.4136      1.00000
      8     -12.4136      1.00000
      9     -12.4136      1.00000
     10     -12.0280      1.00000
     11     -12.0280      1.00000
     12     -12.0280      1.00000
     13     -12.0280      1.00000
     14     -12.0280      1.00000
     15     -12.0280      1.00000
     16     -12.0280      1.00000
     17     -12.0280      1.00000
     18     -12.0280      1.00000
     19     -12.0280      1.00000
     20     -12.0280      1.00000
     21     -12.0280      1.00000
     22     -11.5080      1.00000
     23     -11.5080      1.00000
     24     -11.5080      1.00000
     25     -11.5080      1.00000
     26     -11.5080      1.00000
     27     -11.5080      1.00000
     28     -11.4560      1.00000
     29     -11.4560      1.00000
     30     -11.1924      1.00000
     31     -11.1924      1.00000
     32     -11.1924      1.00000
     33     -11.1924      1.00000
     34     -11.1924      1.00000
     35     -11.1924      1.00000
     36     -11.1924      1.00000
     37     -11.1924      1.00000
     38     -11.1924      1.00000
     39     -11.1924      1.00000
     40     -11.1924      1.00000
     41     -11.1924      1.00000
     42     -11.1713      1.00000
     43     -11.1713      1.00000
     44     -11.1713      1.00000
     45     -11.1713      1.00000
     46     -11.1713      1.00000
     47     -11.1713      1.00000
     48     -11.0507      1.00000
     49     -11.0507      1.00000
     50     -11.0507      1.00000
     51     -11.0507      1.00000
     52     -11.0507      1.00000
     53     -11.0507      1.00000
     54     -11.0507      1.00000
     55     -11.0507      1.00000
     56     -11.0507      1.00000
     57     -11.0507      1.00000
     58     -11.0507      1.00000
     59     -11.0507      1.00000
     60     -10.9024      1.00000
     61     -10.9024      1.00000
     62     -10.9024      1.00000
     63     -10.9024      1.00000
     64     -10.9024      1.00000
     65     -10.9024      1.00000
     66     -10.9024      1.00000
     67     -10.9023      1.00000
     68     -10.9023      1.00000
     69     -10.9023      1.00000
     70     -10.9023      1.00000
     71     -10.9023      1.00000
     72     -10.6895      1.00000
     73     -10.5301      1.00000
     74     -10.5301      1.00000
     75     -10.5301      1.00000
     76     -10.5301      1.00000
     77     -10.5301      1.00000
     78     -10.5301      1.00000
     79     -10.4432      1.00000
     80     -10.4432      1.00000
     81     -10.4432      1.00000
     82     -10.4432      1.00000
     83     -10.4432      1.00000
     84     -10.4432      1.00000
     85     -10.4432      1.00000
     86     -10.4432      1.00000
     87     -10.4431      1.00000
     88     -10.4431      1.00000
     89     -10.4431      1.00000
     90     -10.4431      1.00000
     91     -10.3835      1.00000
     92     -10.3835      1.00000
     93     -10.3835      1.00000
     94     -10.3835      1.00000
     95     -10.3835      1.00000
     96     -10.3835      1.00000
     97     -10.3835      1.00000
     98     -10.3835      1.00000
     99     -10.3835      1.00000
    100     -10.3835      1.00000
    101     -10.3835      1.00000
    102     -10.3835      1.00000
    103     -10.3733      1.00000
    104     -10.3733      1.00000
    105     -10.3733      1.00000
    106     -10.3733      1.00000
    107     -10.3733      1.00000
    108     -10.3733      1.00000
    109     -10.2995      1.00000
    110     -10.2995      1.00000
    111     -10.2995      1.00000
    112     -10.2995      1.00000
    113     -10.2995      1.00000
    114     -10.2995      1.00000
    115     -10.2995      1.00000
    116     -10.2995      1.00000
    117     -10.2995      1.00000
    118     -10.2995      1.00000
    119     -10.2995      1.00000
    120     -10.2995      1.00000
    121     -10.1119      1.00000
    122     -10.1119      1.00000
    123     -10.1119      1.00000
    124     -10.1119      1.00000
    125     -10.1119      1.00000
    126     -10.1119      1.00000
    127     -10.1119      1.00000
    128     -10.1119      1.00000
    129     -10.1119      1.00000
    130     -10.1119      1.00000
    131     -10.1119      1.00000
    132     -10.1119      1.00000
    133      -9.9956      1.00000
    134      -9.9956      1.00000
    135      -9.9956      1.00000
    136      -9.9956      1.00000
    137      -9.9956      1.00000
    138      -9.9956      1.00000
    139      -9.9828      1.00000
    140      -9.9828      1.00000
    141      -9.9828      1.00000
    142      -9.9828      1.00000
    143      -9.9828      1.00000
    144      -9.9828      1.00000
    145      -9.9618      1.00000
    146      -9.9618      1.00000
    147      -9.9618      1.00000
    148      -9.9618      1.00000
    149      -9.9618      1.00000
    150      -9.9618      1.00000
    151      -4.0556      1.00000
    152      -3.5354      1.00000
    153      -3.5354      1.00000
    154      -3.5354      1.00000
    155      -3.5354      1.00000
    156      -3.5354      1.00000
    157      -3.5354      1.00000
    158      -3.4944      1.00000
    159      -3.4943      1.00000
    160      -3.4943      1.00000
    161      -3.4943      1.00000
    162      -3.4943      1.00000
    163      -3.4943      1.00000
    164      -3.4943      1.00000
    165      -3.4943      1.00000
    166      -3.4943      1.00000
    167      -3.4943      1.00000
    168      -3.4943      1.00000
    169      -3.4943      1.00000
    170      -3.4637      1.00000
    171      -3.4637      1.00000
    172      -3.4637      1.00000
    173      -3.4637      1.00000
    174      -3.4636      1.00000
    175      -3.4636      1.00000
    176      -3.4636      1.00000
    177      -3.4636      1.00000
    178      -3.4636      1.00000
    179      -3.4636      1.00000
    180      -3.4636      1.00000
    181      -3.4636      1.00000
    182      -3.2790      1.00000
    183      -3.2790      1.00000
    184      -3.2790      1.00000
    185      -3.2790      1.00000
    186      -3.2790      1.00000
    187      -3.2790      1.00000
    188      -3.1287      1.00000
    189      -3.1287      1.00000
    190      -3.1287      1.00000
    191      -3.1287      1.00000
    192      -3.1287      1.00000
    193      -3.1287      1.00000
    194      -3.0786      1.00000
    195      -3.0786      1.00000
    196      -3.0786      1.00000
    197      -3.0786      1.00000
    198      -3.0786      1.00000
    199      -3.0785      1.00000
    200      -3.0785      1.00000
    201      -3.0785      1.00000
    202      -3.0785      1.00000
    203      -3.0785      1.00000
    204      -3.0785      1.00000
    205      -3.0785      1.00000
    206      -2.8650      1.00000
    207      -2.8650      1.00000
    208      -2.8650      1.00000
    209      -2.8650      1.00000
    210      -2.8650      1.00000
    211      -2.8650      1.00000
    212      -2.8499      1.00000
    213      -2.8499      1.00000
    214      -2.8499      1.00000
    215      -2.8499      1.00000
    216      -2.8499      1.00000
    217      -2.8498      1.00000
    218      -2.8498      1.00000
    219      -2.8498      1.00000
    220      -2.8498      1.00000
    221      -2.8498      1.00000
    222      -2.8498      1.00000
    223      -2.8498      1.00000
    224      -2.8266      1.00000
    225      -2.8266      1.00000
    226      -2.8266      1.00000
    227      -2.8266      1.00000
    228      -2.8266      1.00000
    229      -2.8266      1.00000
    230      -2.8266      1.00000
    231      -2.8266      1.00000
    232      -2.8266      1.00000
    233      -2.8266      1.00000
    234      -2.8266      1.00000
    235      -2.8266      1.00000
    236      -2.5457      1.00000
    237      -2.5457      1.00000
    238      -2.4073      1.00000
    239      -2.4073      1.00000
    240      -2.4073      1.00000
    241      -2.4073      1.00000
    242      -2.4073      1.00000
    243      -2.4073      1.00000
    244      -2.4073      1.00000
    245      -2.4073      1.00000
    246      -2.4073      1.00000
    247      -2.4073      1.00000
    248      -2.4073      1.00000
    249      -2.4073      1.00000
    250      -2.3069      1.00000
    251      -2.3069      1.00000
    252      -2.3069      1.00000
    253      -2.3069      1.00000
    254      -2.3069      1.00000
    255      -2.3069      1.00000
    256      -2.1333      1.00000
    257      -2.1333      1.00000
    258      -2.1333      1.00000
    259      -2.1333      1.00000
    260      -2.1333      1.00000
    261      -2.1333      1.00000
    262      -2.1230      1.00000
    263      -2.1230      1.00000
    264      -2.1230      1.00000
    265      -2.1230      1.00000
    266      -2.1230      1.00000
    267      -2.1230      1.00000
    268      -2.1230      1.00000
    269      -2.1230      1.00000
    270      -2.1230      1.00000
    271      -2.1230      1.00000
    272      -2.1230      1.00000
    273      -2.1230      1.00000
    274      -1.5901      1.00000
    275      -1.5901      1.00000
    276      -1.5901      1.00000
    277      -1.5901      1.00000
    278      -1.5901      1.00000
    279      -1.5901      1.00000
    280      -1.5149      1.00000
    281      -1.5149      1.00000
    282      -1.5149      1.00000
    283      -1.5149      1.00000
    284      -1.5149      1.00000
    285      -1.5149      1.00000
    286      -1.4804      1.00000
    287      -1.4804      1.00000
    288      -1.4804      1.00000
    289      -1.4804      1.00000
    290      -1.4804      1.00000
    291      -1.4804      1.00000
    292      -1.4537      1.00000
    293      -1.4537      1.00000
    294      -1.4537      1.00000
    295      -1.4537      1.00000
    296      -1.4537      1.00000
    297      -1.4537      1.00000
    298      -1.1210      1.00000
    299      -1.1210      1.00000
    300      -1.1210      1.00000
    301      -1.1210      1.00000
    302      -1.1210      1.00000
    303      -1.1210      1.00000
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    305      -1.1210      1.00000
    306      -1.1210      1.00000
    307      -1.1210      1.00000
    308      -1.1210      1.00000
    309      -1.1210      1.00000
    310      -0.6503      1.00000
    311      -0.6502      1.00000
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    314      -0.6502      1.00000
    315      -0.6502      1.00000
    316      -0.5886      1.00000
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    843      10.9054      0.00000
    844      10.9301      0.00000
    845      10.9476      0.00000
    846      10.9894      0.00000
 Fermi energy:         2.9885055612

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9265      1.00000
      2     -12.5165      1.00000
      3     -12.5165      1.00000
      4     -12.4135      1.00000
      5     -12.4135      1.00000
      6     -12.4135      1.00000
      7     -12.4135      1.00000
      8     -12.4135      1.00000
      9     -12.4135      1.00000
     10     -12.0280      1.00000
     11     -12.0280      1.00000
     12     -12.0280      1.00000
     13     -12.0280      1.00000
     14     -12.0280      1.00000
     15     -12.0280      1.00000
     16     -12.0280      1.00000
     17     -12.0280      1.00000
     18     -12.0280      1.00000
     19     -12.0280      1.00000
     20     -12.0280      1.00000
     21     -12.0279      1.00000
     22     -11.5080      1.00000
     23     -11.5080      1.00000
     24     -11.5080      1.00000
     25     -11.5080      1.00000
     26     -11.5080      1.00000
     27     -11.5080      1.00000
     28     -11.4560      1.00000
     29     -11.4560      1.00000
     30     -11.1924      1.00000
     31     -11.1924      1.00000
     32     -11.1924      1.00000
     33     -11.1924      1.00000
     34     -11.1924      1.00000
     35     -11.1924      1.00000
     36     -11.1924      1.00000
     37     -11.1924      1.00000
     38     -11.1924      1.00000
     39     -11.1923      1.00000
     40     -11.1923      1.00000
     41     -11.1923      1.00000
     42     -11.1712      1.00000
     43     -11.1712      1.00000
     44     -11.1712      1.00000
     45     -11.1712      1.00000
     46     -11.1712      1.00000
     47     -11.1712      1.00000
     48     -11.0507      1.00000
     49     -11.0507      1.00000
     50     -11.0507      1.00000
     51     -11.0507      1.00000
     52     -11.0507      1.00000
     53     -11.0506      1.00000
     54     -11.0506      1.00000
     55     -11.0506      1.00000
     56     -11.0506      1.00000
     57     -11.0506      1.00000
     58     -11.0506      1.00000
     59     -11.0506      1.00000
     60     -10.9023      1.00000
     61     -10.9023      1.00000
     62     -10.9023      1.00000
     63     -10.9023      1.00000
     64     -10.9023      1.00000
     65     -10.9023      1.00000
     66     -10.9023      1.00000
     67     -10.9023      1.00000
     68     -10.9023      1.00000
     69     -10.9023      1.00000
     70     -10.9023      1.00000
     71     -10.9023      1.00000
     72     -10.6895      1.00000
     73     -10.5301      1.00000
     74     -10.5301      1.00000
     75     -10.5300      1.00000
     76     -10.5300      1.00000
     77     -10.5300      1.00000
     78     -10.5300      1.00000
     79     -10.4431      1.00000
     80     -10.4431      1.00000
     81     -10.4431      1.00000
     82     -10.4431      1.00000
     83     -10.4431      1.00000
     84     -10.4431      1.00000
     85     -10.4431      1.00000
     86     -10.4431      1.00000
     87     -10.4431      1.00000
     88     -10.4431      1.00000
     89     -10.4431      1.00000
     90     -10.4431      1.00000
     91     -10.3835      1.00000
     92     -10.3835      1.00000
     93     -10.3835      1.00000
     94     -10.3835      1.00000
     95     -10.3835      1.00000
     96     -10.3834      1.00000
     97     -10.3834      1.00000
     98     -10.3834      1.00000
     99     -10.3834      1.00000
    100     -10.3834      1.00000
    101     -10.3834      1.00000
    102     -10.3834      1.00000
    103     -10.3732      1.00000
    104     -10.3732      1.00000
    105     -10.3732      1.00000
    106     -10.3732      1.00000
    107     -10.3732      1.00000
    108     -10.3732      1.00000
    109     -10.2995      1.00000
    110     -10.2995      1.00000
    111     -10.2995      1.00000
    112     -10.2995      1.00000
    113     -10.2994      1.00000
    114     -10.2994      1.00000
    115     -10.2994      1.00000
    116     -10.2994      1.00000
    117     -10.2994      1.00000
    118     -10.2994      1.00000
    119     -10.2994      1.00000
    120     -10.2994      1.00000
    121     -10.1119      1.00000
    122     -10.1119      1.00000
    123     -10.1118      1.00000
    124     -10.1118      1.00000
    125     -10.1118      1.00000
    126     -10.1118      1.00000
    127     -10.1118      1.00000
    128     -10.1118      1.00000
    129     -10.1118      1.00000
    130     -10.1118      1.00000
    131     -10.1118      1.00000
    132     -10.1118      1.00000
    133      -9.9955      1.00000
    134      -9.9955      1.00000
    135      -9.9955      1.00000
    136      -9.9955      1.00000
    137      -9.9955      1.00000
    138      -9.9955      1.00000
    139      -9.9828      1.00000
    140      -9.9828      1.00000
    141      -9.9828      1.00000
    142      -9.9828      1.00000
    143      -9.9828      1.00000
    144      -9.9828      1.00000
    145      -9.9618      1.00000
    146      -9.9618      1.00000
    147      -9.9618      1.00000
    148      -9.9618      1.00000
    149      -9.9618      1.00000
    150      -9.9618      1.00000
    151      -4.0556      1.00000
    152      -3.5354      1.00000
    153      -3.5354      1.00000
    154      -3.5354      1.00000
    155      -3.5354      1.00000
    156      -3.5354      1.00000
    157      -3.5354      1.00000
    158      -3.4943      1.00000
    159      -3.4943      1.00000
    160      -3.4943      1.00000
    161      -3.4943      1.00000
    162      -3.4943      1.00000
    163      -3.4943      1.00000
    164      -3.4943      1.00000
    165      -3.4943      1.00000
    166      -3.4943      1.00000
    167      -3.4943      1.00000
    168      -3.4943      1.00000
    169      -3.4943      1.00000
    170      -3.4636      1.00000
    171      -3.4636      1.00000
    172      -3.4636      1.00000
    173      -3.4636      1.00000
    174      -3.4636      1.00000
    175      -3.4636      1.00000
    176      -3.4636      1.00000
    177      -3.4636      1.00000
    178      -3.4636      1.00000
    179      -3.4636      1.00000
    180      -3.4636      1.00000
    181      -3.4636      1.00000
    182      -3.2790      1.00000
    183      -3.2790      1.00000
    184      -3.2790      1.00000
    185      -3.2790      1.00000
    186      -3.2790      1.00000
    187      -3.2790      1.00000
    188      -3.1287      1.00000
    189      -3.1287      1.00000
    190      -3.1287      1.00000
    191      -3.1287      1.00000
    192      -3.1287      1.00000
    193      -3.1287      1.00000
    194      -3.0785      1.00000
    195      -3.0785      1.00000
    196      -3.0785      1.00000
    197      -3.0785      1.00000
    198      -3.0785      1.00000
    199      -3.0785      1.00000
    200      -3.0785      1.00000
    201      -3.0785      1.00000
    202      -3.0785      1.00000
    203      -3.0785      1.00000
    204      -3.0785      1.00000
    205      -3.0785      1.00000
    206      -2.8650      1.00000
    207      -2.8650      1.00000
    208      -2.8650      1.00000
    209      -2.8650      1.00000
    210      -2.8650      1.00000
    211      -2.8650      1.00000
    212      -2.8498      1.00000
    213      -2.8498      1.00000
    214      -2.8498      1.00000
    215      -2.8498      1.00000
    216      -2.8498      1.00000
    217      -2.8498      1.00000
    218      -2.8498      1.00000
    219      -2.8498      1.00000
    220      -2.8498      1.00000
    221      -2.8498      1.00000
    222      -2.8498      1.00000
    223      -2.8498      1.00000
    224      -2.8266      1.00000
    225      -2.8266      1.00000
    226      -2.8266      1.00000
    227      -2.8266      1.00000
    228      -2.8266      1.00000
    229      -2.8266      1.00000
    230      -2.8266      1.00000
    231      -2.8266      1.00000
    232      -2.8266      1.00000
    233      -2.8266      1.00000
    234      -2.8266      1.00000
    235      -2.8266      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  5.503   6.572   0.000   0.000  -0.000   0.000   0.000  -0.000
  6.572   7.838   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.274   0.000   0.000   2.130   0.000   0.000
  0.000   0.000   0.000   1.274   0.000   0.000   2.130   0.000
 -0.000  -0.000   0.000   0.000   1.274   0.000   0.000   2.130
  0.000   0.000   2.130   0.000   0.000   3.577   0.000   0.000
  0.000   0.000   0.000   2.130   0.000   0.000   3.576   0.000
 -0.000  -0.000   0.000   0.000   2.130   0.000   0.000   3.577
  0.000   0.000  -0.000   0.000   0.001  -0.000   0.000   0.001
  0.000   0.000  -0.001   0.000   0.000  -0.000   0.000   0.000
 -0.001  -0.001  -0.000   0.002   0.000  -0.000   0.002   0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
  5.503   6.572   0.000   0.000   0.000   0.000   0.000   0.000
  6.572   7.838   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.274  -0.000   0.000   2.130  -0.000   0.000
  0.000   0.000  -0.000   1.274   0.000  -0.000   2.130   0.000
  0.000   0.000   0.000   0.000   1.274   0.000   0.000   2.130
  0.000   0.000   2.130  -0.000   0.000   3.577  -0.000   0.000
  0.000   0.000  -0.000   2.130   0.000  -0.000   3.576   0.000
  0.000   0.000   0.000   0.000   2.130   0.000   0.000   3.577
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.001
 -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000
 -0.001  -0.001  -0.000   0.002  -0.000  -0.000   0.002  -0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  7.299  -3.737  -0.000  -0.004  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.013   0.000   0.000
 -3.737   2.079   0.000   0.006   0.000  -0.000  -0.002  -0.000   0.000   0.000   0.004  -0.000  -0.000
 -0.000   0.000   3.736  -0.000   0.000  -1.022  -0.000  -0.000   0.000  -0.291  -0.000   0.000   0.423
 -0.004   0.006  -0.000   3.652  -0.000   0.000  -0.998   0.000   0.000  -0.000   0.505  -0.000   0.000
 -0.000   0.000   0.000  -0.000   3.736  -0.000  -0.000  -1.022   0.423  -0.000  -0.000  -0.291   0.000
  0.000  -0.000  -1.022   0.000  -0.000   0.295  -0.000   0.000  -0.000   0.077   0.000  -0.000  -0.112
  0.002  -0.002  -0.000  -0.998  -0.000  -0.000   0.288   0.000  -0.000   0.000  -0.133   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -1.022   0.000   0.000   0.295  -0.112   0.000   0.000   0.077  -0.000
 -0.000   0.000   0.000   0.000   0.423  -0.000  -0.000  -0.112   0.116   0.000   0.000  -0.043   0.000
 -0.000   0.000  -0.291  -0.000  -0.000   0.077   0.000   0.000   0.000   0.081  -0.000  -0.000  -0.043
 -0.013   0.004  -0.000   0.505  -0.000   0.000  -0.133   0.000   0.000  -0.000   0.146  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.291  -0.000   0.000   0.077  -0.043  -0.000  -0.000   0.081   0.000
  0.000  -0.000   0.423   0.000   0.000  -0.112  -0.000  -0.000   0.000  -0.043  -0.000   0.000   0.116
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.646 575.506  56.092 968.245



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.001  -0.001  -0.001
 
    CHARGE:  cpu time      0.1410: real time      0.1420
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      2.8056: real time      2.8290
    FORCOR:  cpu time      1.2096: real time      1.2154
    FORHAR:  cpu time      0.0807: real time      0.0814
    MIXING:  cpu time      0.0035: real time      0.0035
    OFIELD:  cpu time      0.0001: real time      0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3530.63
      direct lattice vectors                 reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.447E-04 0.149E-03 -.939E+00   0.528E-05 -.964E-04 0.918E+00   -.455E-02 -.265E-02 0.208E-01   0.225E-04 0.671E-06 -.259E-03
   0.363E-04 0.117E-03 -.940E+00   0.239E-04 -.113E-03 0.918E+00   -.456E-02 -.263E-02 0.208E-01   0.187E-04 0.418E-04 0.239E-03
   -.447E-04 0.826E-05 -.940E+00   -.265E-04 -.795E-04 0.918E+00   -.455E-02 -.261E-02 0.207E-01   0.161E-03 0.104E-03 0.614E-04
   0.277E-04 -.850E-04 -.939E+00   0.118E-03 0.718E-05 0.918E+00   0.481E-03 -.999E-03 0.242E-01   -.147E-03 0.637E-04 -.178E-03
   0.115E-03 -.368E-04 -.940E+00   -.729E-04 0.519E-04 0.918E+00   0.458E-03 -.997E-03 0.242E-01   -.446E-04 -.539E-04 0.792E-04
   0.757E-04 -.118E-03 -.940E+00   -.252E-04 0.993E-04 0.918E+00   0.458E-03 -.979E-03 0.242E-01   -.265E-04 -.175E-04 0.106E-03
   0.126E-03 0.677E-04 -.939E+00   -.346E-04 -.347E-04 0.918E+00   -.751E-03 0.419E-03 0.232E-01   -.136E-03 0.308E-04 -.873E-04
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 -----------------------------------------------------------------------------------------------
   -.374E-03 0.244E-03 -.495E+02   0.331E-12 0.667E-12 -.657E-13   -.332E-04 -.961E-03 0.495E+02   0.810E-04 0.513E-03 0.327E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.60966      0.92934      5.24031        -0.004473     -0.002600     -0.001156
      1.60966      0.92934     10.48515        -0.004482     -0.002583     -0.001103
      1.60966      0.92934     15.72998        -0.004459     -0.002582     -0.001124
      3.21932      3.71735      5.24031         0.000480     -0.001013      0.002238
      3.21932      3.71735     10.48515         0.000455     -0.001035      0.002269
      3.21932      3.71735     15.72999         0.000482     -0.001015      0.002258
      4.82897      6.50536      5.24031        -0.000795      0.000483      0.001264
      4.82897      6.50536     10.48515        -0.000789      0.000489      0.001314
      4.82897      6.50536     15.72998        -0.000773      0.000484      0.001304
      6.43863      9.29338      5.24031         0.001133      0.000089      0.002233
      6.43863      9.29338     10.48514         0.001171      0.000056      0.002256
      6.43863      9.29338     15.72998         0.001124      0.000097      0.002278
      8.04829     12.08139      5.24031         0.000007      0.005199     -0.001147
      8.04829     12.08139     10.48515         0.000007      0.005196     -0.001098
      8.04829     12.08139     15.72998         0.000012      0.005174     -0.001139
      3.21932     -1.85868      5.24031        -0.002261      0.001352      0.001519
      3.21932     -1.85868     10.48515        -0.002303      0.001358      0.001512
      3.21932     -1.85868     15.72999        -0.002268      0.001330      0.001481
      4.82898      0.92934      5.24031        -0.000670      0.000933      0.002242
      4.82897      0.92934     10.48515        -0.000672      0.000952      0.002259
      4.82898      0.92934     15.72998        -0.000672      0.000949      0.002247
      6.43863      3.71735      5.24031         0.000336      0.000206     -0.001178
      6.43863      3.71735     10.48515         0.000336      0.000222     -0.001153
      6.43863      3.71735     15.72998         0.000364      0.000217     -0.001217
      8.04829      6.50536      5.24031        -0.000003     -0.000374     -0.001199
      8.04829      6.50536     10.48515         0.000038     -0.000349     -0.001229
      8.04829      6.50536     15.72999        -0.000021     -0.000388     -0.001202
      9.65795      9.29338      5.24031        -0.001136      0.000118      0.002236
      9.65795      9.29338     10.48515        -0.001150      0.000084      0.002209
      9.65795      9.29338     15.72998        -0.001168      0.000128      0.002255
      4.82898     -4.64669      5.24031        -0.001816     -0.001970      0.000963
      4.82898     -4.64669     10.48515        -0.001857     -0.002027      0.000914
      4.82898     -4.64669     15.72999        -0.001797     -0.002020      0.000940
      6.43864     -1.85868      5.24031         0.000822      0.002621      0.000925
      6.43863     -1.85868     10.48515         0.000843      0.002617      0.000940
      6.43864     -1.85868     15.72998         0.000834      0.002611      0.000968
      8.04829      0.92933      5.24031         0.000041     -0.000880      0.001258
      8.04829      0.92934     10.48515        -0.000006     -0.000879      0.001313
      8.04829      0.92933     15.72998         0.000027     -0.000840      0.001325
      9.65795      3.71735      5.24031        -0.000346      0.000184     -0.001180
      9.65795      3.71735     10.48515        -0.000344      0.000201     -0.001150
      9.65795      3.71735     15.72998        -0.000356      0.000182     -0.001184
     11.26761      6.50536      5.24031         0.000769      0.000458      0.001280
     11.26761      6.50536     10.48515         0.000773      0.000487      0.001288
     11.26761      6.50536     15.72998         0.000763      0.000462      0.001317
      6.43864     -7.43471      5.24031        -0.002632     -0.000572      0.000978
      6.43864     -7.43471     10.48515        -0.002657     -0.000529      0.000944
      6.43864     -7.43471     15.72998        -0.002663     -0.000519      0.000970
      8.04829     -4.64669      5.24031        -0.000028      0.000001     -0.003148
      8.04829     -4.64669     10.48515         0.000003     -0.000000     -0.003148
      8.04829     -4.64669     15.72998         0.000046      0.000012     -0.003148
      9.65795     -1.85868      5.24031        -0.000882      0.002622      0.000950
      9.65795     -1.85868     10.48514        -0.000844      0.002606      0.000969
      9.65795     -1.85868     15.72998        -0.000832      0.002606      0.000948
     11.26761      0.92933      5.24031         0.000674      0.000984      0.002247
     11.26761      0.92933     10.48515         0.000636      0.000939      0.002287
     11.26761      0.92933     15.72998         0.000622      0.000966      0.002192
     12.87727      3.71735      5.24031        -0.000495     -0.001042      0.002262
     12.87727      3.71735     10.48515        -0.000493     -0.001045      0.002263
     12.87727      3.71735     15.72998        -0.000501     -0.001053      0.002236
      8.04829    -10.22272      5.24031         0.000019     -0.002611      0.001511
      8.04829    -10.22272     10.48515         0.000051     -0.002627      0.001494
      8.04829    -10.22272     15.72998         0.000055     -0.002617      0.001529
      9.65795     -7.43471      5.24031         0.002672     -0.000554      0.000947
      9.65795     -7.43471     10.48515         0.002690     -0.000561      0.000920
      9.65795     -7.43471     15.72998         0.002682     -0.000548      0.000962
     11.26761     -4.64669      5.24031         0.001848     -0.002043      0.000989
     11.26761     -4.64669     10.48515         0.001813     -0.002079      0.000954
     11.26761     -4.64669     15.72998         0.001850     -0.002040      0.000947
     12.87727     -1.85868      5.24031         0.002272      0.001324      0.001494
     12.87727     -1.85868     10.48515         0.002304      0.001353      0.001540
     12.87727     -1.85868     15.72998         0.002251      0.001311      0.001472
     14.48693      0.92933      5.24031         0.004511     -0.002563     -0.001181
     14.48693      0.92933     10.48515         0.004517     -0.002615     -0.001106
     14.48693      0.92933     15.72998         0.004477     -0.002605     -0.001140
      1.60966     -0.92934      2.61789        -0.004520      0.002600     -0.001100
      1.60966     -0.92934      7.86273        -0.004457      0.002582     -0.001131
      1.60966     -0.92934     13.10756        -0.004527      0.002582     -0.001137
      3.21932      1.85868      2.61789        -0.002296     -0.001293      0.001520
      3.21932      1.85868      7.86273        -0.002291     -0.001313      0.001531
      3.21932      1.85868     13.10757        -0.002264     -0.001314      0.001493
      4.82898      4.64669      2.61789        -0.001891      0.002026      0.000970
      4.82898      4.64669      7.86273        -0.001852      0.002051      0.000927
      4.82898      4.64669     13.10757        -0.001866      0.002043      0.000927
      6.43863      7.43470      2.61789        -0.002683      0.000573      0.000978
      6.43863      7.43470      7.86273        -0.002660      0.000558      0.000949
      6.43863      7.43470     13.10757        -0.002697      0.000586      0.000949
      8.04829     10.22272      2.61789        -0.000024      0.002610      0.001546
      8.04829     10.22272      7.86273        -0.000032      0.002565      0.001506
      8.04829     10.22272     13.10757         0.000017      0.002651      0.001502
      3.21932     -3.71735      2.61789         0.000489      0.001005      0.002262
      3.21932     -3.71735      7.86273         0.000520      0.001027      0.002242
      3.21932     -3.71735     13.10756         0.000447      0.001031      0.002266
      4.82898     -0.92934      2.61789        -0.000642     -0.000969      0.002256
      4.82898     -0.92934      7.86273        -0.000676     -0.000988      0.002243
      4.82898     -0.92934     13.10756        -0.000677     -0.000945      0.002265
      6.43863      1.85868      2.61789         0.000859     -0.002625      0.000954
      6.43864      1.85868      7.86273         0.000851     -0.002654      0.000943
      6.43863      1.85868     13.10756         0.000843     -0.002638      0.000945
      8.04829      4.64669      2.61789         0.000066     -0.000003     -0.003114
      8.04829      4.64669      7.86273         0.000047      0.000024     -0.003146
      8.04829      4.64669     13.10757         0.000015     -0.000056     -0.003138
      9.65795      7.43470      2.61789         0.002672      0.000554      0.000972
      9.65795      7.43470      7.86273         0.002657      0.000564      0.000980
      9.65795      7.43470     13.10756         0.002697      0.000573      0.000940
      4.82898     -6.50537      2.61789        -0.000753     -0.000470      0.001291
      4.82898     -6.50536      7.86273        -0.000763     -0.000447      0.001295
      4.82898     -6.50537     13.10756        -0.000786     -0.000451      0.001292
      6.43864     -3.71735      2.61789         0.000366     -0.000199     -0.001178
      6.43864     -3.71735      7.86273         0.000352     -0.000228     -0.001207
      6.43864     -3.71735     13.10756         0.000342     -0.000206     -0.001174
      8.04829     -0.92934      2.61789        -0.000044      0.000880      0.001317
      8.04829     -0.92934      7.86273         0.000009      0.000893      0.001270
      8.04829     -0.92934     13.10756         0.000026      0.000874      0.001295
      9.65795      1.85868      2.61789        -0.000838     -0.002614      0.000956
      9.65795      1.85867      7.86273        -0.000846     -0.002607      0.000916
      9.65795      1.85867     13.10757        -0.000841     -0.002614      0.000946
     11.26761      4.64669      2.61789         0.001821      0.002048      0.001000
     11.26761      4.64669      7.86273         0.001816      0.002018      0.000930
     11.26761      4.64669     13.10757         0.001837      0.002018      0.000920
      6.43864     -9.29338      2.61789         0.001154     -0.000090      0.002304
      6.43864     -9.29338      7.86273         0.001144     -0.000093      0.002219
      6.43864     -9.29338     13.10757         0.001109     -0.000115      0.002222
      8.04829     -6.50537      2.61789         0.000009      0.000357     -0.001176
      8.04829     -6.50537      7.86273        -0.000005      0.000409     -0.001183
      8.04830     -6.50537     13.10756        -0.000001      0.000391     -0.001163
      9.65795     -3.71735      2.61789        -0.000366     -0.000216     -0.001189
      9.65795     -3.71735      7.86273        -0.000325     -0.000261     -0.001182
      9.65795     -3.71735     13.10757        -0.000340     -0.000207     -0.001197
     11.26761     -0.92934      2.61789         0.000667     -0.000936      0.002286
     11.26761     -0.92934      7.86273         0.000661     -0.000941      0.002266
     11.26761     -0.92934     13.10756         0.000642     -0.000908      0.002249
     12.87727      1.85867      2.61789         0.002303     -0.001347      0.001589
     12.87727      1.85867      7.86273         0.002255     -0.001333      0.001519
     12.87727      1.85867     13.10756         0.002258     -0.001358      0.001502
      8.04830    -12.08139      2.61789         0.000005     -0.005210     -0.001068
      8.04830    -12.08139      7.86273         0.000005     -0.005179     -0.001096
      8.04830    -12.08139     13.10756        -0.000015     -0.005245     -0.001172
      9.65796     -9.29338      2.61789        -0.001158     -0.000115      0.002286
      9.65795     -9.29338      7.86273        -0.001148     -0.000114      0.002258
      9.65795     -9.29338     13.10756        -0.001138     -0.000125      0.002242
     11.26761     -6.50537      2.61789         0.000752     -0.000485      0.001316
     11.26761     -6.50537      7.86273         0.000754     -0.000438      0.001289
     11.26761     -6.50537     13.10756         0.000794     -0.000484      0.001315
     12.87727     -3.71735      2.61789        -0.000437      0.000992      0.002249
     12.87727     -3.71735      7.86273        -0.000512      0.000999      0.002209
     12.87727     -3.71735     13.10756        -0.000483      0.001023      0.002256
     14.48693     -0.92934      2.61789         0.004546      0.002547     -0.001097
     14.48693     -0.92934      7.86273         0.004480      0.002546     -0.001133
     14.48693     -0.92934     13.10756         0.004526      0.002572     -0.001154
      1.60966      0.92934      1.97134         0.000219      0.000111     -0.000869
      1.60966      0.92934      7.21618         0.000278      0.000172     -0.000782
      1.60966      0.92934     12.46102         0.000294      0.000215     -0.000700
      3.21932      3.71735      1.97135        -0.000239      0.000457     -0.000171
      3.21932      3.71735      7.21618        -0.000322      0.000404     -0.000145
      3.21932      3.71735     12.46102        -0.000392      0.000416     -0.000121
      4.82897      6.50536      1.97135         0.000092     -0.000051     -0.000070
      4.82897      6.50536      7.21618         0.000046     -0.000039      0.000080
      4.82897      6.50536     12.46102         0.000048     -0.000012      0.000011
      6.43863      9.29338      1.97135        -0.000566      0.000058     -0.000213
      6.43863      9.29338      7.21618        -0.000459      0.000093     -0.000143
      6.43863      9.29338     12.46102        -0.000592      0.000059     -0.000175
      8.04829     12.08139      1.97135        -0.000031     -0.000237     -0.000835
      8.04829     12.08139      7.21618         0.000011     -0.000258     -0.000768
      8.04829     12.08139     12.46102        -0.000072     -0.000313     -0.000803
      3.21932     -1.85868      1.97134        -0.000048     -0.000019     -0.000098
      3.21932     -1.85868      7.21618        -0.000041      0.000092     -0.000045
      3.21932     -1.85868     12.46102         0.000057     -0.000042     -0.000133
      4.82898      0.92934      1.97135         0.000225     -0.000417     -0.000216
      4.82898      0.92934      7.21618         0.000158     -0.000417     -0.000201
      4.82898      0.92934     12.46102         0.000214     -0.000395     -0.000135
      6.43863      3.71735      1.97135        -0.000285     -0.000130     -0.000804
      6.43863      3.71735      7.21618        -0.000293     -0.000135     -0.000849
      6.43863      3.71735     12.46102        -0.000180     -0.000062     -0.000849
      8.04829      6.50536      1.97135        -0.000084      0.000261     -0.000851
      8.04829      6.50536      7.21618        -0.000100      0.000322     -0.000863
      8.04829      6.50536     12.46102         0.000027      0.000234     -0.000752
      9.65795      9.29338      1.97135         0.000497      0.000117     -0.000185
      9.65795      9.29338      7.21618         0.000415      0.000037     -0.000179
      9.65795      9.29338     12.46102         0.000505      0.000068     -0.000055
      4.82898     -4.64669      1.97135        -0.000515      0.000199     -0.000179
      4.82898     -4.64669      7.21618        -0.000442      0.000145     -0.000228
      4.82898     -4.64669     12.46102        -0.000439      0.000265     -0.000156
      6.43863     -1.85868      1.97135        -0.000369      0.000293     -0.000213
      6.43864     -1.85868      7.21618        -0.000326      0.000346     -0.000132
      6.43863     -1.85868     12.46102        -0.000367      0.000265     -0.000152
      8.04829      0.92934      1.97135        -0.000079      0.000060     -0.000083
      8.04829      0.92934      7.21618        -0.000014      0.000051      0.000112
      8.04829      0.92933     12.46102        -0.000044      0.000124     -0.000038
      9.65795      3.71735      1.97135         0.000189     -0.000068     -0.000835
      9.65795      3.71735      7.21618         0.000239     -0.000128     -0.000735
      9.65795      3.71735     12.46102         0.000148     -0.000065     -0.000845
     11.26761      6.50536      1.97134        -0.000008     -0.000046     -0.000077
     11.26761      6.50536      7.21618        -0.000082     -0.000048      0.000030
     11.26761      6.50536     12.46102        -0.000035     -0.000008      0.000003
      6.43864     -7.43471      1.97135        -0.000138     -0.000471     -0.000215
      6.43864     -7.43471      7.21618        -0.000043     -0.000474     -0.000169
      6.43864     -7.43470     12.46102        -0.000043     -0.000462     -0.000195
      8.04829     -4.64669      1.97134         0.000036      0.000110     -0.000571
      8.04829     -4.64669      7.21618         0.000030      0.000042     -0.000718
      8.04829     -4.64669     12.46102         0.000029      0.000060     -0.000616
      9.65795     -1.85868      1.97135         0.000415      0.000281     -0.000159
      9.65795     -1.85868      7.21618         0.000348      0.000321     -0.000198
      9.65795     -1.85868     12.46102         0.000368      0.000319     -0.000172
     11.26761      0.92933      1.97134        -0.000156     -0.000497     -0.000150
     11.26761      0.92933      7.21618        -0.000197     -0.000506     -0.000188
     11.26761      0.92934     12.46102        -0.000168     -0.000474     -0.000168
     12.87727      3.71735      1.97135         0.000300      0.000412     -0.000273
     12.87727      3.71735      7.21618         0.000279      0.000424     -0.000200
     12.87727      3.71735     12.46102         0.000383      0.000431     -0.000207
      8.04830    -10.22272      1.97135         0.000040      0.000017     -0.000157
      8.04830    -10.22272      7.21618         0.000046     -0.000052     -0.000147
      8.04829    -10.22272     12.46102         0.000079      0.000056     -0.000099
      9.65795     -7.43471      1.97135         0.000157     -0.000447     -0.000203
      9.65795     -7.43471      7.21618         0.000151     -0.000492     -0.000211
      9.65795     -7.43471     12.46102         0.000040     -0.000504     -0.000212
     11.26761     -4.64669      1.97135         0.000405      0.000242     -0.000157
     11.26761     -4.64669      7.21618         0.000459      0.000165     -0.000134
     11.26761     -4.64669     12.46102         0.000509      0.000281     -0.000180
     12.87727     -1.85868      1.97134        -0.000068     -0.000010     -0.000108
     12.87727     -1.85868      7.21618         0.000014     -0.000013     -0.000089
     12.87727     -1.85868     12.46102         0.000048     -0.000075     -0.000151
     14.48693      0.92933      1.97135        -0.000286      0.000190     -0.000860
     14.48693      0.92933      7.21618        -0.000226      0.000161     -0.000741
     14.48693      0.92933     12.46102        -0.000263      0.000173     -0.000772
      1.60966     -0.92934      4.59377         0.000277     -0.000175     -0.000801
      1.60966     -0.92934      9.83860         0.000309     -0.000171     -0.000851
      1.60966     -0.92934     15.08344         0.000281     -0.000181     -0.000767
      3.21932      1.85868      4.59376        -0.000025     -0.000039     -0.000033
      3.21932      1.85868      9.83860        -0.000016     -0.000043     -0.000161
      3.21932      1.85868     15.08344        -0.000025     -0.000047     -0.000146
      4.82898      4.64669      4.59376        -0.000408     -0.000221     -0.000201
      4.82898      4.64669      9.83860        -0.000362     -0.000218     -0.000203
      4.82897      4.64669     15.08344        -0.000433     -0.000223     -0.000111
      6.43863      7.43470      4.59377        -0.000068      0.000506     -0.000161
      6.43863      7.43470      9.83860        -0.000102      0.000564     -0.000178
      6.43863      7.43470     15.08344        -0.000033      0.000434     -0.000151
      8.04829     10.22272      4.59376         0.000031     -0.000002     -0.000106
      8.04829     10.22272      9.83860        -0.000021      0.000011     -0.000148
      8.04829     10.22272     15.08344        -0.000026     -0.000035     -0.000061
      3.21932     -3.71735      4.59376        -0.000253     -0.000470     -0.000164
      3.21932     -3.71735      9.83860        -0.000280     -0.000371     -0.000113
      3.21932     -3.71735     15.08344        -0.000262     -0.000381     -0.000169
      4.82898     -0.92934      4.59376         0.000178      0.000452     -0.000116
      4.82898     -0.92934      9.83860         0.000168      0.000443     -0.000239
      4.82898     -0.92934     15.08344         0.000121      0.000435     -0.000161
      6.43864      1.85867      4.59377        -0.000396     -0.000244     -0.000162
      6.43863      1.85868      9.83860        -0.000337     -0.000293     -0.000197
      6.43863      1.85867     15.08344        -0.000371     -0.000331     -0.000124
      8.04829      4.64669      4.59376        -0.000051     -0.000041     -0.000618
      8.04829      4.64669      9.83860         0.000008     -0.000127     -0.000612
      8.04829      4.64669     15.08344         0.000005     -0.000015     -0.000663
      9.65795      7.43470      4.59376         0.000156      0.000429     -0.000176
      9.65795      7.43470      9.83860         0.000065      0.000453     -0.000264
      9.65795      7.43470     15.08344         0.000104      0.000396     -0.000253
      4.82898     -6.50537      4.59376        -0.000033     -0.000007     -0.000017
      4.82898     -6.50537      9.83860         0.000049      0.000008     -0.000023
      4.82898     -6.50537     15.08344         0.000065     -0.000036      0.000058
      6.43864     -3.71735      4.59376        -0.000211      0.000085     -0.000801
      6.43864     -3.71735      9.83860        -0.000262      0.000104     -0.000785
      6.43864     -3.71735     15.08344        -0.000290      0.000204     -0.000870
      8.04829     -0.92934      4.59376         0.000053     -0.000157      0.000003
      8.04829     -0.92934      9.83860         0.000003     -0.000082     -0.000054
      8.04829     -0.92934     15.08344        -0.000024     -0.000100     -0.000023
      9.65795      1.85867      4.59376         0.000404     -0.000319     -0.000167
      9.65795      1.85867      9.83860         0.000447     -0.000327     -0.000182
      9.65795      1.85867     15.08344         0.000396     -0.000333     -0.000159
     11.26761      4.64669      4.59377         0.000553     -0.000168     -0.000221
     11.26761      4.64669      9.83860         0.000482     -0.000238     -0.000200
     11.26761      4.64669     15.08344         0.000524     -0.000233     -0.000115
      6.43864     -9.29338      4.59376        -0.000534     -0.000112     -0.000205
      6.43864     -9.29338      9.83860        -0.000565     -0.000116     -0.000145
      6.43864     -9.29338     15.08344        -0.000538     -0.000152     -0.000168
      8.04830     -6.50537      4.59376         0.000017     -0.000204     -0.000792
      8.04829     -6.50537      9.83860        -0.000065     -0.000303     -0.000806
      8.04829     -6.50537     15.08344        -0.000036     -0.000339     -0.000870
      9.65795     -3.71735      4.59376         0.000211      0.000140     -0.000804
      9.65795     -3.71735      9.83860         0.000264      0.000134     -0.000831
      9.65795     -3.71735     15.08344         0.000228      0.000171     -0.000813
     11.26761     -0.92934      4.59376        -0.000162      0.000437     -0.000189
     11.26761     -0.92934      9.83860        -0.000144      0.000491     -0.000185
     11.26761     -0.92934     15.08344        -0.000154      0.000415     -0.000128
     12.87727      1.85867      4.59376        -0.000063      0.000047     -0.000136
     12.87727      1.85867      9.83860        -0.000030      0.000071     -0.000158
     12.87727      1.85867     15.08344        -0.000004      0.000064     -0.000066
      8.04830    -12.08139      4.59376        -0.000046      0.000362     -0.000745
      8.04830    -12.08139      9.83860        -0.000078      0.000317     -0.000883
      8.04830    -12.08139     15.08344        -0.000060      0.000320     -0.000799
      9.65795     -9.29338      4.59377         0.000428     -0.000107     -0.000180
      9.65795     -9.29338      9.83860         0.000403     -0.000117     -0.000158
      9.65795     -9.29338     15.08344         0.000440     -0.000161     -0.000178
     11.26761     -6.50537      4.59377        -0.000059      0.000003     -0.000016
     11.26761     -6.50537      9.83860        -0.000043      0.000057     -0.000013
     11.26761     -6.50537     15.08344        -0.000080      0.000018      0.000050
     12.87727     -3.71735      4.59376         0.000294     -0.000325     -0.000174
     12.87727     -3.71735      9.83860         0.000297     -0.000370     -0.000117
     12.87727     -3.71735     15.08344         0.000315     -0.000355     -0.000151
     14.48693     -0.92934      4.59376        -0.000264     -0.000225     -0.000762
     14.48693     -0.92934      9.83860        -0.000327     -0.000135     -0.000808
     14.48693     -0.92934     15.08344        -0.000268     -0.000132     -0.000776
 -----------------------------------------------------------------------------------
    total drift:                               -0.000327     -0.000203      0.057878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778412 eV

  energy  without entropy=    -1823.36778412  energy(sigma->0) =    -1823.36778412
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2514: real time      1.2591


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005375    0.002151
  FORCE total and by dimension    0.037261    0.005245
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0116: real time      0.0341

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000000
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.59E-07

    WAVPRE:  cpu time     12.1549: real time     12.6948
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.7182: real time      0.7237
     LOOP+:  cpu time    117.6717: real time    119.3315


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2087: real time      0.2111
    SETDIJ:  cpu time      1.0392: real time      1.0441
     EDDAV:  cpu time      4.8029: real time      4.8438
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1480: real time      0.1488
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      6.2038: real time      6.2529

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3750256E-04  (-0.1078319E-04)
 number of electron    1199.9999727 magnetization       0.0010887
 augmentation part      -31.6711667 magnetization      -0.0000680

  free energy =  -0.182336779681E+04  energy without entropy=  -0.182336779681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1740: real time      0.1752
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6562: real time      0.6616
  RMM-DIIS:  cpu time      2.0477: real time      2.0653
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.0304: real time      4.0607

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) :-0.2856803E-05  (-0.2410893E-05)
 number of electron    1199.9999727 magnetization       0.0010887
 augmentation part      -31.6711667 magnetization      -0.0000680

  free energy =  -0.182336779967E+04  energy without entropy=  -0.182336779967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001  -0.000  -0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1428
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7978: real time      1.8119
    FORCOR:  cpu time      1.2024: real time      1.2086
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779967 eV

  energy  without entropy=    -1823.36779967  energy(sigma->0) =    -1823.36779967
 
 d Force = 0.2168183E-06[ 0.217E-06, 0.217E-06]  d Energy = 0.1555016E-04-0.153E-04
 d Force = 0.4344946E-04[ 0.434E-04, 0.435E-04]  d Ewald  = 0.4344992E-04-0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2108: real time      1.2173


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005329    0.002149
  FORCE total and by dimension    0.037219    0.005208
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0010: real time      0.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000000
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367799 eV

  maximum distance moved by ions :      0.12E-06

 Prediction of Wavefunctions ALPHA= 2.001 BETA= 0.000
    WAVPRE:  cpu time      0.4186: real time      0.5048
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6335: real time      0.6388
     LOOP+:  cpu time     15.8047: real time     16.0221


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1666: real time      0.1683
    SETDIJ:  cpu time      1.0185: real time      1.0233
     EDDAV:  cpu time      4.9499: real time      4.9914
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1564: real time      0.1573
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.2959: real time      6.3448

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.5697201E-04  (-0.3721547E-05)
 number of electron    1199.9999727 magnetization      -0.0001075
 augmentation part      -31.6731592 magnetization       0.0002539

  free energy =  -0.182336773984E+04  energy without entropy=  -0.182336773984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1515
    SETDIJ:  cpu time      1.0144: real time      1.0192
    EDDIAG:  cpu time      0.6553: real time      0.6608
  RMM-DIIS:  cpu time      2.2093: real time      2.2280
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.1668: real time      4.1984

 eigenvalue-minimisations  :  1927
 total energy-change (2. order) :-0.5121864E-04  (-0.5059804E-04)
 number of electron    1199.9999727 magnetization      -0.0001075
 augmentation part      -31.6731592 magnetization       0.0002539

  free energy =  -0.182336779106E+04  energy without entropy=  -0.182336779106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7324: real time      1.7459
    FORCOR:  cpu time      1.2114: real time      1.2197
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779106 eV

  energy  without entropy=    -1823.36779106  energy(sigma->0) =    -1823.36779106
 
 d Force = 0.4181336E-06[ 0.403E-06, 0.433E-06]  d Energy =-0.8610172E-05 0.903E-05
 d Force = 0.8514250E-04[ 0.851E-04, 0.851E-04]  d Ewald  = 0.8514222E-04 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.3355: real time      1.3431


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005315    0.002112
  FORCE total and by dimension    0.036578    0.005183
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0010: real time      0.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000001
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367790 eV

  maximum distance moved by ions :      0.18E-06

 Prediction of Wavefunctions ALPHA= 2.119 BETA=-1.411
    WAVPRE:  cpu time      0.4273: real time      0.4830
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6375: real time      0.6433
     LOOP+:  cpu time     16.1143: real time     16.3110


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1493
    SETDIJ:  cpu time      1.0190: real time      1.0239
     EDDAV:  cpu time      5.5580: real time      5.6046
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.8799: real time      6.9340

 eigenvalue-minimisations  :  3444
 total energy-change (2. order) : 0.1353562E-01  (-0.4901045E-03)
 number of electron    1199.9999727 magnetization      -0.0011184
 augmentation part      -31.6745028 magnetization      -0.0014126

  free energy =  -0.182335420422E+04  energy without entropy=  -0.182335420422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1687: real time      0.1700
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6951: real time      0.7007
  RMM-DIIS:  cpu time      2.7948: real time      2.8191
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1482: real time      0.1494
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9625: real time      5.0007

 eigenvalue-minimisations  :  2799
 total energy-change (2. order) :-0.1094401E-01  (-0.1094418E-01)
 number of electron    1199.9999727 magnetization      -0.0009774
 augmentation part      -31.6704956 magnetization      -0.0021605

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5217
  0.5217

  free energy =  -0.182336514823E+04  energy without entropy=  -0.182336514823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1513
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6655: real time      0.6711
  RMM-DIIS:  cpu time      2.7467: real time      2.7700
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8645: real time      4.9014

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.2329378E-02  (-0.2168713E-02)
 number of electron    1199.9999727 magnetization      -0.0009015
 augmentation part      -31.6691851 magnetization      -0.0015220

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5100
  0.5100  0.5100

  free energy =  -0.182336747761E+04  energy without entropy=  -0.182336747761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1525
    SETDIJ:  cpu time      1.0103: real time      1.0203
    EDDIAG:  cpu time      0.6437: real time      0.6493
  RMM-DIIS:  cpu time      2.2826: real time      2.3017
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.3738: real time      4.4119

 eigenvalue-minimisations  :  1925
 total energy-change (2. order) :-0.2840110E-03  (-0.2691927E-03)
 number of electron    1199.9999727 magnetization      -0.0008078
 augmentation part      -31.6696158 magnetization      -0.0012930

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5877
  0.6626  0.6626  0.4379

  free energy =  -0.182336776162E+04  energy without entropy=  -0.182336776162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6394: real time      0.6447
  RMM-DIIS:  cpu time      2.1274: real time      2.1454
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.0645: real time      4.0951

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3038329E-04  (-0.3110717E-04)
 number of electron    1199.9999727 magnetization      -0.0008078
 augmentation part      -31.6696158 magnetization      -0.0012930

  free energy =  -0.182336779200E+04  energy without entropy=  -0.182336779200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7782: real time      1.7922
    FORCOR:  cpu time      1.2020: real time      1.2086
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779200 eV

  energy  without entropy=    -1823.36779200  energy(sigma->0) =    -1823.36779200
 
 d Force = 0.6049383E-06[ 0.615E-06, 0.595E-06]  d Energy = 0.9434007E-06-0.338E-06
 d Force = 0.1102463E-03[ 0.110E-03, 0.110E-03]  d Ewald  = 0.1102464E-03-0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005287    0.002111
  FORCE total and by dimension    0.036572    0.005152
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0010: real time      0.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000001
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367791 eV

  maximum distance moved by ions :      0.24E-06

 Prediction of Wavefunctions ALPHA= 1.205 BETA= 0.181
    WAVPRE:  cpu time      0.4428: real time      0.4990
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6357: real time      0.6409
     LOOP+:  cpu time     30.7155: real time     31.0126


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1501
    SETDIJ:  cpu time      1.0154: real time      1.0203
     EDDAV:  cpu time      5.1439: real time      5.1882
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1551: real time      0.1560
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4682: real time      6.5199

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.5316870E-02  (-0.1158203E-04)
 number of electron    1199.9999727 magnetization      -0.0011860
 augmentation part      -31.6706530 magnetization      -0.0014646

  free energy =  -0.182336244475E+04  energy without entropy=  -0.182336244475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1672: real time      0.1685
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6538: real time      0.6593
  RMM-DIIS:  cpu time      2.8606: real time      2.8852
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1467: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9838: real time      5.0217

 eigenvalue-minimisations  :  2853
 total energy-change (2. order) :-0.4068475E-02  (-0.4068848E-02)
 number of electron    1199.9999727 magnetization      -0.0010259
 augmentation part      -31.6716570 magnetization      -0.0014493

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5469
  0.5469

  free energy =  -0.182336651322E+04  energy without entropy=  -0.182336651322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1523
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.8062: real time      0.8126
  RMM-DIIS:  cpu time      2.8173: real time      2.8417
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0763: real time      5.1149

 eigenvalue-minimisations  :  2762
 total energy-change (2. order) :-0.1171494E-02  (-0.1144955E-02)
 number of electron    1199.9999727 magnetization      -0.0009367
 augmentation part      -31.6719214 magnetization      -0.0011710

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5343
  0.5343  0.5343

  free energy =  -0.182336768472E+04  energy without entropy=  -0.182336768472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0137: real time      1.0184
    EDDIAG:  cpu time      0.6660: real time      0.6717
  RMM-DIIS:  cpu time      2.3450: real time      2.3652
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3112: real time      4.3441

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.8824597E-04  (-0.8473141E-04)
 number of electron    1199.9999727 magnetization      -0.0009367
 augmentation part      -31.6719214 magnetization      -0.0011710

  free energy =  -0.182336777296E+04  energy without entropy=  -0.182336777296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1440
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7304: real time      1.7444
    FORCOR:  cpu time      1.2013: real time      1.2075
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777296 eV

  energy  without entropy=    -1823.36777296  energy(sigma->0) =    -1823.36777296
 
 d Force = 0.8132416E-06[ 0.804E-06, 0.822E-06]  d Energy =-0.1903816E-04 0.199E-04
 d Force = 0.1475240E-03[ 0.148E-03, 0.148E-03]  d Ewald  = 0.1475230E-03 0.931E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005202    0.002086
  FORCE total and by dimension    0.036133    0.005064
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367773  see above
  kinetic energy EKIN   =         0.000002
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.29E-06

 Prediction of Wavefunctions ALPHA= 1.300 BETA=-0.079
    WAVPRE:  cpu time      0.4308: real time      0.4820
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6328: real time      0.6381
     LOOP+:  cpu time     26.3486: real time     26.6071


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1911: real time      0.1930
    SETDIJ:  cpu time      1.0581: real time      1.0627
     EDDAV:  cpu time      4.9140: real time      4.9550
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3145: real time      6.3630

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.8580042E-05  (-0.2194226E-06)
 number of electron    1199.9999727 magnetization      -0.0007466
 augmentation part      -31.6723746 magnetization      -0.0009383

  free energy =  -0.182336767614E+04  energy without entropy=  -0.182336767614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1513
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6760: real time      0.6816
  RMM-DIIS:  cpu time      2.9104: real time      3.0568
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.8887: real time      5.0477

 eigenvalue-minimisations  :  2495
 total energy-change (2. order) :-0.9818024E-04  (-0.9763935E-04)
 number of electron    1199.9999727 magnetization      -0.0007466
 augmentation part      -31.6723746 magnetization      -0.0009383

  free energy =  -0.182336777432E+04  energy without entropy=  -0.182336777432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1463
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7314: real time      1.7451
    FORCOR:  cpu time      1.2007: real time      1.2063
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777432 eV

  energy  without entropy=    -1823.36777432  energy(sigma->0) =    -1823.36777432
 
 d Force = 0.9765380E-06[ 0.952E-06, 0.100E-05]  d Energy = 0.1354230E-05-0.378E-06
 d Force = 0.1801314E-03[ 0.180E-03, 0.180E-03]  d Ewald  = 0.1801320E-03-0.640E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005154    0.002051
  FORCE total and by dimension    0.035530    0.005003
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367774  see above
  kinetic energy EKIN   =         0.000003
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.35E-06

 Prediction of Wavefunctions ALPHA= 1.795 BETA=-0.776
    WAVPRE:  cpu time      0.4548: real time      0.5173
    FEWALD:  cpu time      0.0229: real time      0.0230

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6760: real time      0.6823
     LOOP+:  cpu time     16.8225: real time     17.1404


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1522
    SETDIJ:  cpu time      1.0165: real time      1.0211
     EDDAV:  cpu time      4.9652: real time      5.0095
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1571
    MIXING:  cpu time      0.0034: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.2940: real time      6.3456

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.7694549E-02  (-0.5695031E-04)
 number of electron    1199.9999727 magnetization      -0.0001290
 augmentation part      -31.6703245 magnetization      -0.0015555

  free energy =  -0.182335998159E+04  energy without entropy=  -0.182335998159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.6493: real time      0.6550
  RMM-DIIS:  cpu time      2.9749: real time      3.0003
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0129: real time      0.0130
    --------------------------------------------
      LOOP:  cpu time      5.0861: real time      5.1253

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) :-0.6365447E-02  (-0.6364598E-02)
 number of electron    1199.9999727 magnetization      -0.0001124
 augmentation part      -31.6707875 magnetization      -0.0009114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5158
  0.5158

  free energy =  -0.182336634703E+04  energy without entropy=  -0.182336634703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1854: real time      0.1868
    SETDIJ:  cpu time      1.0142: real time      1.0189
    EDDIAG:  cpu time      0.7647: real time      0.7751
  RMM-DIIS:  cpu time      2.9162: real time      2.9416
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1665: real time      5.2104

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1264100E-02  (-0.1149777E-02)
 number of electron    1199.9999727 magnetization      -0.0001003
 augmentation part      -31.6708210 magnetization      -0.0004417

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5676
  0.5676  0.5676

  free energy =  -0.182336761113E+04  energy without entropy=  -0.182336761113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1759
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6405: real time      0.6461
  RMM-DIIS:  cpu time      2.5058: real time      2.5272
    ORTHCH:  cpu time      0.1374: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4453: real time      4.5071

 eigenvalue-minimisations  :  2337
 total energy-change (2. order) :-0.1553257E-03  (-0.1340360E-03)
 number of electron    1199.9999727 magnetization      -0.0001003
 augmentation part      -31.6708210 magnetization      -0.0004417

  free energy =  -0.182336776646E+04  energy without entropy=  -0.182336776646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7352: real time      1.7498
    FORCOR:  cpu time      1.2007: real time      1.2107
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776646 eV

  energy  without entropy=    -1823.36776646  energy(sigma->0) =    -1823.36776646
 
 d Force = 0.1136176E-05[ 0.114E-05, 0.113E-05]  d Energy =-0.7856870E-05 0.899E-05
 d Force = 0.2045829E-03[ 0.205E-03, 0.205E-03]  d Ewald  = 0.2045827E-03 0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2106: real time      1.2174


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005072    0.002024
  FORCE total and by dimension    0.035059    0.004919
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367766  see above
  kinetic energy EKIN   =         0.000004
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.41E-06

 Prediction of Wavefunctions ALPHA= 1.440 BETA=-0.333
    WAVPRE:  cpu time      0.4239: real time      0.4779
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135685.98 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6344: real time      0.6396
     LOOP+:  cpu time     26.5004: real time     26.7919


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1490
    SETDIJ:  cpu time      1.0171: real time      1.0220
     EDDAV:  cpu time      5.2849: real time      5.3289
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1485: real time      0.1504
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.6015: real time      6.6540

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.7592813E-03  (-0.4963041E-04)
 number of electron    1199.9999727 magnetization       0.0004774
 augmentation part      -31.6716276 magnetization       0.0000276

  free energy =  -0.182336685185E+04  energy without entropy=  -0.182336685185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1888: real time      0.1902
    SETDIJ:  cpu time      1.0157: real time      1.0206
    EDDIAG:  cpu time      0.6488: real time      0.6542
  RMM-DIIS:  cpu time      2.9389: real time      2.9647
    ORTHCH:  cpu time      0.1415: real time      0.1426
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1541: real time      0.1551
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0917: real time      5.1315

 eigenvalue-minimisations  :  2924
 total energy-change (2. order) :-0.7183791E-03  (-0.7179742E-03)
 number of electron    1199.9999727 magnetization       0.0004055
 augmentation part      -31.6716484 magnetization       0.0000726

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.182336757023E+04  energy without entropy=  -0.182336757023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6618: real time      0.6675
  RMM-DIIS:  cpu time      2.7562: real time      2.7822
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8673: real time      4.9071

 eigenvalue-minimisations  :  2603
 total energy-change (2. order) :-0.2008974E-03  (-0.1961105E-03)
 number of electron    1199.9999727 magnetization       0.0003292
 augmentation part      -31.6716147 magnetization       0.0001369

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916  0.6916

  free energy =  -0.182336777113E+04  energy without entropy=  -0.182336777113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1610
    SETDIJ:  cpu time      1.0151: real time      1.0199
    EDDIAG:  cpu time      0.6429: real time      0.6491
  RMM-DIIS:  cpu time      2.2428: real time      2.2617
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1979: real time      4.2319

 eigenvalue-minimisations  :  2028
 total energy-change (2. order) :-0.2583997E-04  (-0.2495274E-04)
 number of electron    1199.9999727 magnetization       0.0003292
 augmentation part      -31.6716147 magnetization       0.0001369

  free energy =  -0.182336779697E+04  energy without entropy=  -0.182336779697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7332: real time      1.7480
    FORCOR:  cpu time      1.2014: real time      1.2073
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779697 eV

  energy  without entropy=    -1823.36779697  energy(sigma->0) =    -1823.36779697
 
 d Force = 0.1308532E-05[ 0.129E-05, 0.132E-05]  d Energy = 0.3050957E-04-0.292E-04
 d Force = 0.2323982E-03[ 0.232E-03, 0.232E-03]  d Ewald  = 0.2323991E-03-0.895E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2110: real time      1.2175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004943    0.001988
  FORCE total and by dimension    0.034427    0.004780
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000005
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367791 eV

  maximum distance moved by ions :      0.46E-06

 Prediction of Wavefunctions ALPHA= 1.682 BETA=-0.637
    WAVPRE:  cpu time      0.4363: real time      0.4921
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.23 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6376: real time      0.6427
     LOOP+:  cpu time     26.2846: real time     26.5450


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1500
    SETDIJ:  cpu time      1.0175: real time      1.0225
     EDDAV:  cpu time      5.0680: real time      5.1098
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1537: real time      0.1547
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.3935: real time      6.4428

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.3820230E-03  (-0.2732924E-04)
 number of electron    1199.9999727 magnetization       0.0002985
 augmentation part      -31.6723180 magnetization       0.0001601

  free energy =  -0.182336738911E+04  energy without entropy=  -0.182336738911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1696: real time      0.1716
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6522: real time      0.6576
  RMM-DIIS:  cpu time      2.7298: real time      2.7530
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1573: real time      0.1583
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8635: real time      4.9009

 eigenvalue-minimisations  :  2603
 total energy-change (2. order) :-0.3257152E-03  (-0.3252073E-03)
 number of electron    1199.9999727 magnetization       0.0002527
 augmentation part      -31.6717903 magnetization       0.0001000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.6476

  free energy =  -0.182336771482E+04  energy without entropy=  -0.182336771482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6418: real time      0.6472
  RMM-DIIS:  cpu time      2.4057: real time      2.4259
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.3486: real time      4.3813

 eigenvalue-minimisations  :  2133
 total energy-change (2. order) :-0.7888577E-04  (-0.7764883E-04)
 number of electron    1199.9999727 magnetization       0.0002527
 augmentation part      -31.6717903 magnetization       0.0001000

  free energy =  -0.182336779371E+04  energy without entropy=  -0.182336779371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      1.7442: real time      1.7588
    FORCOR:  cpu time      1.2006: real time      1.2098
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779371 eV

  energy  without entropy=    -1823.36779371  energy(sigma->0) =    -1823.36779371
 
 d Force = 0.1429283E-05[ 0.139E-05, 0.147E-05]  d Energy =-0.3262016E-05 0.469E-05
 d Force = 0.2589036E-03[ 0.259E-03, 0.259E-03]  d Ewald  = 0.2589034E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2163


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004843    0.001935
  FORCE total and by dimension    0.033521    0.004652
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000007
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367787 eV

  maximum distance moved by ions :      0.51E-06

 Prediction of Wavefunctions ALPHA= 1.918 BETA=-0.924
    WAVPRE:  cpu time      0.4315: real time      0.4936
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135685.48 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6443: real time      0.6496
     LOOP+:  cpu time     21.1393: real time     21.3764


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1502
    SETDIJ:  cpu time      1.0179: real time      1.0229
     EDDAV:  cpu time      5.0249: real time      5.0668
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1525: real time      0.1534
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.3483: real time      6.3979

 eigenvalue-minimisations  :  3042
 total energy-change (2. order) : 0.3434610E-03  (-0.2342798E-04)
 number of electron    1199.9999727 magnetization      -0.0000792
 augmentation part      -31.6716768 magnetization       0.0000336

  free energy =  -0.182336737136E+04  energy without entropy=  -0.182336737136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1517
    SETDIJ:  cpu time      1.0138: real time      1.0183
    EDDIAG:  cpu time      0.6509: real time      0.6563
  RMM-DIIS:  cpu time      2.8249: real time      2.8488
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.9245: real time      4.9633

 eigenvalue-minimisations  :  2654
 total energy-change (2. order) :-0.3287464E-03  (-0.3286699E-03)
 number of electron    1199.9999727 magnetization      -0.0000682
 augmentation part      -31.6714721 magnetization       0.0000183

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5852
  0.5852

  free energy =  -0.182336770011E+04  energy without entropy=  -0.182336770011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1481
    SETDIJ:  cpu time      1.0150: real time      1.0194
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      2.4746: real time      2.4966
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4139: real time      4.4482

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.9518454E-04  (-0.9371412E-04)
 number of electron    1199.9999727 magnetization      -0.0000682
 augmentation part      -31.6714721 magnetization       0.0000183

  free energy =  -0.182336779529E+04  energy without entropy=  -0.182336779529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7290: real time      1.7450
    FORCOR:  cpu time      1.2006: real time      1.2062
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779529 eV

  energy  without entropy=    -1823.36779529  energy(sigma->0) =    -1823.36779529
 
 d Force = 0.1530575E-05[ 0.151E-05, 0.155E-05]  d Energy = 0.1584209E-05-0.536E-07
 d Force = 0.2781992E-03[ 0.278E-03, 0.278E-03]  d Ewald  = 0.2781987E-03 0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004711    0.001892
  FORCE total and by dimension    0.032771    0.004511
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000008
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367787 eV

  maximum distance moved by ions :      0.57E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.000
 mean temperature <T/S>/<1/S>  :     0.000

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
    WAVPRE:  cpu time      0.4362: real time      0.5014
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135684.48 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6341: real time      0.6395
     LOOP+:  cpu time     21.2011: real time     21.4347


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0157: real time      1.0202
     EDDAV:  cpu time      5.3237: real time      5.3693
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6382: real time      6.6908

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.3561536E-02  (-0.1304868E-03)
 number of electron    1199.9999727 magnetization      -0.0004403
 augmentation part      -31.6716498 magnetization       0.0000982

  free energy =  -0.182336413857E+04  energy without entropy=  -0.182336413857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2459: real time      0.2487
    SETDIJ:  cpu time      1.0149: real time      1.0192
    EDDIAG:  cpu time      0.6563: real time      0.6618
  RMM-DIIS:  cpu time      2.9176: real time      2.9425
    ORTHCH:  cpu time      0.1375: real time      0.1414
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1223: real time      5.1647

 eigenvalue-minimisations  :  2909
 total energy-change (2. order) :-0.2807539E-02  (-0.2807716E-02)
 number of electron    1199.9999727 magnetization      -0.0003843
 augmentation part      -31.6714733 magnetization       0.0000402

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5194
  0.5194

  free energy =  -0.182336694611E+04  energy without entropy=  -0.182336694611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1530: real time      0.1808
    SETDIJ:  cpu time      1.0127: real time      1.0186
    EDDIAG:  cpu time      0.6472: real time      0.6535
  RMM-DIIS:  cpu time      2.8122: real time      2.8412
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9110: real time      4.9820

 eigenvalue-minimisations  :  2677
 total energy-change (2. order) :-0.7845167E-03  (-0.7716890E-03)
 number of electron    1199.9999727 magnetization      -0.0003515
 augmentation part      -31.6713251 magnetization      -0.0001882

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5161
  0.5161  0.5161

  free energy =  -0.182336773063E+04  energy without entropy=  -0.182336773063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0159: real time      1.0214
    EDDIAG:  cpu time      0.6452: real time      0.6506
  RMM-DIIS:  cpu time      2.2424: real time      2.2617
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1892: real time      4.2216

 eigenvalue-minimisations  :  1998
 total energy-change (2. order) :-0.6180867E-04  (-0.5919389E-04)
 number of electron    1199.9999727 magnetization      -0.0003515
 augmentation part      -31.6713251 magnetization      -0.0001882

  free energy =  -0.182336779243E+04  energy without entropy=  -0.182336779243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1440
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7427: real time      1.7560
    FORCOR:  cpu time      1.2002: real time      1.2068
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779243 eV

  energy  without entropy=    -1823.36779243  energy(sigma->0) =    -1823.36779243
 
 d Force = 0.1652953E-05[ 0.164E-05, 0.167E-05]  d Energy =-0.2856614E-05 0.451E-05
 d Force = 0.2956285E-03[ 0.296E-03, 0.296E-03]  d Ewald  = 0.2956285E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004604    0.001855
  FORCE total and by dimension    0.032136    0.004391
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000010
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.62E-06

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.026
    WAVPRE:  cpu time     12.6055: real time     13.0883
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6355: real time      0.6412
     LOOP+:  cpu time     38.5619: real time     39.3008


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0180: real time      1.0227
     EDDAV:  cpu time      6.6388: real time      6.6935
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1484: real time      0.1494
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.9561: real time      8.0181

 eigenvalue-minimisations  :  4380
 total energy-change (2. order) : 0.2783643E-01  (-0.1734238E-02)
 number of electron    1199.9999727 magnetization      -0.0004319
 augmentation part      -31.6694052 magnetization      -0.0026287

  free energy =  -0.182333989420E+04  energy without entropy=  -0.182333989420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1865
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6514: real time      0.6569
  RMM-DIIS:  cpu time      3.2289: real time      3.2568
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3386: real time      5.4101

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.2226274E-01  (-0.2226173E-01)
 number of electron    1199.9999727 magnetization      -0.0003759
 augmentation part      -31.6705265 magnetization      -0.0004451

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5221
  0.5221

  free energy =  -0.182336215694E+04  energy without entropy=  -0.182336215694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1725: real time      0.1738
    SETDIJ:  cpu time      1.0155: real time      1.0210
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      3.1011: real time      3.1284
    ORTHCH:  cpu time      0.1393: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2182: real time      5.2597

 eigenvalue-minimisations  :  3118
 total energy-change (2. order) :-0.4899593E-02  (-0.4687606E-02)
 number of electron    1199.9999727 magnetization      -0.0003405
 augmentation part      -31.6708902 magnetization       0.0000045

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5353
  0.5353  0.5353

  free energy =  -0.182336705654E+04  energy without entropy=  -0.182336705654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      2.6655: real time      2.6887
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7533: real time      4.7901

 eigenvalue-minimisations  :  2578
 total energy-change (2. order) :-0.6608811E-03  (-0.6417548E-03)
 number of electron    1199.9999727 magnetization      -0.0003097
 augmentation part      -31.6710694 magnetization      -0.0000989

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.6668  0.6668  0.4461

  free energy =  -0.182336771742E+04  energy without entropy=  -0.182336771742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1670: real time      0.1688
    SETDIJ:  cpu time      1.0153: real time      1.0198
    EDDIAG:  cpu time      0.6533: real time      0.6587
  RMM-DIIS:  cpu time      2.3651: real time      2.4117
    ORTHCH:  cpu time      0.1799: real time      0.2010
       DOS:  cpu time      0.0116: real time      0.0118
    --------------------------------------------
      LOOP:  cpu time      4.3923: real time      4.4718

 eigenvalue-minimisations  :  2163
 total energy-change (2. order) :-0.7541752E-04  (-0.7384750E-04)
 number of electron    1199.9999727 magnetization      -0.0003097
 augmentation part      -31.6710694 magnetization      -0.0000989

  free energy =  -0.182336779283E+04  energy without entropy=  -0.182336779283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1841: real time      0.2245
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7344: real time      1.7486
    FORCOR:  cpu time      1.2021: real time      1.2075
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779283 eV

  energy  without entropy=    -1823.36779283  energy(sigma->0) =    -1823.36779283
 
 d Force = 0.1766047E-05[ 0.174E-05, 0.179E-05]  d Energy = 0.3995519E-06 0.137E-05
 d Force = 0.3123289E-03[ 0.312E-03, 0.312E-03]  d Ewald  = 0.3123293E-03-0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2092: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004483    0.001814
  FORCE total and by dimension    0.031415    0.004252
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000012
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.67E-06

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.963
    WAVPRE:  cpu time      0.4358: real time      0.5174
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6344: real time      0.6396
     LOOP+:  cpu time     33.2452: real time     33.6939


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      1.0187: real time      1.0232
     EDDAV:  cpu time      8.7255: real time      8.8175
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1847: real time      0.1856
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time     10.0845: real time     10.1836

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2928058E+00  (-0.5244213E+01)
 number of electron    1199.9999724 magnetization       0.0000499
 augmentation part      -31.6704303 magnetization       0.0014623

  free energy =  -0.182307491160E+04  energy without entropy=  -0.182307491160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1732: real time      0.1745
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6533: real time      0.6586
  RMM-DIIS:  cpu time      3.2932: real time      3.3227
    ORTHCH:  cpu time      0.1307: real time      0.8211
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4136: real time      6.1464

 eigenvalue-minimisations  :  3389
 total energy-change (2. order) :-0.2222389E+00  (-0.2222638E+00)
 number of electron    1199.9999727 magnetization       0.0000437
 augmentation part      -31.6693880 magnetization      -0.0041961

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4932
  0.4932

  free energy =  -0.182329715048E+04  energy without entropy=  -0.182329715048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0193: real time      1.0239
    EDDIAG:  cpu time      0.6427: real time      0.6483
  RMM-DIIS:  cpu time      3.2856: real time      3.3163
    ORTHCH:  cpu time      0.1392: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3849: real time      5.4291

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.6530867E-01  (-0.5990669E-01)
 number of electron    1199.9999727 magnetization       0.0000399
 augmentation part      -31.6687091 magnetization      -0.0045334

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5080
  0.5080  0.5080

  free energy =  -0.182336245915E+04  energy without entropy=  -0.182336245915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1506
    SETDIJ:  cpu time      1.0178: real time      1.0225
    EDDIAG:  cpu time      0.6451: real time      0.6508
  RMM-DIIS:  cpu time      2.9469: real time      2.9809
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0450: real time      5.0928

 eigenvalue-minimisations  :  2932
 total energy-change (2. order) :-0.4350761E-02  (-0.4154393E-02)
 number of electron    1199.9999727 magnetization       0.0000363
 augmentation part      -31.6685480 magnetization      -0.0029429

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5648
  0.6345  0.6345  0.4255

  free energy =  -0.182336680991E+04  energy without entropy=  -0.182336680991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0148: real time      1.0194
    EDDIAG:  cpu time      0.6439: real time      0.6494
  RMM-DIIS:  cpu time      2.9185: real time      2.9449
    ORTHCH:  cpu time      0.1469: real time      0.1481
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0221: real time      5.0619

 eigenvalue-minimisations  :  2913
 total energy-change (2. order) :-0.8512079E-03  (-0.8370453E-03)
 number of electron    1199.9999727 magnetization       0.0000327
 augmentation part      -31.6694171 magnetization      -0.0021240

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.8090  0.8090  0.4585  0.4585

  free energy =  -0.182336766112E+04  energy without entropy=  -0.182336766112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0143: real time      1.0188
    EDDIAG:  cpu time      0.6441: real time      0.6498
  RMM-DIIS:  cpu time      2.5591: real time      2.5824
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5043: real time      4.5400

 eigenvalue-minimisations  :  2497
 total energy-change (2. order) :-0.1115874E-03  (-0.1061862E-03)
 number of electron    1199.9999727 magnetization       0.0000327
 augmentation part      -31.6694171 magnetization      -0.0021240

  free energy =  -0.182336777271E+04  energy without entropy=  -0.182336777271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.003   0.000  -0.002
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0489: real time      0.0490
    FORNL :  cpu time      1.7316: real time      1.7461
    FORCOR:  cpu time      1.3013: real time      1.3094
    FORHAR:  cpu time      0.0651: real time      0.0654
    MIXING:  cpu time      0.0096: real time      0.0097
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777271 eV

  energy  without entropy=    -1823.36777271  energy(sigma->0) =    -1823.36777271
 
 d Force = 0.1847977E-05[ 0.181E-05, 0.189E-05]  d Energy =-0.2012727E-04 0.220E-04
 d Force = 0.3271741E-03[ 0.327E-03, 0.327E-03]  d Ewald  = 0.3271745E-03-0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2239: real time      1.2314


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004551    0.001793
  FORCE total and by dimension    0.031060    0.004184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367773  see above
  kinetic energy EKIN   =         0.000014
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.72E-06

 Prediction of Wavefunctions ALPHA= 1.880 BETA=-0.878
    WAVPRE:  cpu time      0.4311: real time      0.4857
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6350: real time      0.6406
     LOOP+:  cpu time     41.1182: real time     42.2157


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1485
    SETDIJ:  cpu time      1.0164: real time      1.0213
     EDDAV:  cpu time      7.0398: real time      7.1003
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1501: real time      0.1511
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      8.3581: real time      8.4263

 eigenvalue-minimisations  :  4716
 total energy-change (2. order) : 0.3046687E-01  (-0.6131690E-02)
 number of electron    1199.9999727 magnetization       0.0004230
 augmentation part      -31.6637405 magnetization       0.0039121

  free energy =  -0.182333719425E+04  energy without entropy=  -0.182333719425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1520: real time      0.1755
    SETDIJ:  cpu time      1.0150: real time      1.0198
    EDDIAG:  cpu time      0.7202: real time      0.7308
  RMM-DIIS:  cpu time      3.4639: real time      3.5116
    ORTHCH:  cpu time      0.1390: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6402: real time      5.7287

 eigenvalue-minimisations  :  3518
 total energy-change (2. order) :-0.2464359E-01  (-0.2463147E-01)
 number of electron    1199.9999727 magnetization       0.0003558
 augmentation part      -31.6691913 magnetization       0.0012739

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512

  free energy =  -0.182336183784E+04  energy without entropy=  -0.182336183784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1728: real time      0.1741
    SETDIJ:  cpu time      1.0141: real time      1.0188
    EDDIAG:  cpu time      0.6431: real time      0.6484
  RMM-DIIS:  cpu time      3.4862: real time      3.5168
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6047: real time      5.6487

 eigenvalue-minimisations  :  3563
 total energy-change (2. order) :-0.5244665E-02  (-0.4662768E-02)
 number of electron    1199.9999727 magnetization       0.0002875
 augmentation part      -31.6713157 magnetization       0.0000657

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126  0.7126

  free energy =  -0.182336708251E+04  energy without entropy=  -0.182336708251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1777: real time      0.1805
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6445: real time      0.6501
  RMM-DIIS:  cpu time      2.7168: real time      2.7406
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8402: real time      4.8792

 eigenvalue-minimisations  :  2683
 total energy-change (2. order) :-0.5986842E-03  (-0.5059174E-03)
 number of electron    1199.9999727 magnetization       0.0002049
 augmentation part      -31.6715818 magnetization       0.0000416

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8938
  1.2867  0.7640  0.6308

  free energy =  -0.182336768119E+04  energy without entropy=  -0.182336768119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1497
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6420: real time      0.6476
  RMM-DIIS:  cpu time      2.4957: real time      2.5167
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.4380: real time      4.4720

 eigenvalue-minimisations  :  2356
 total energy-change (2. order) :-0.1049737E-03  (-0.9630798E-04)
 number of electron    1199.9999727 magnetization       0.0002049
 augmentation part      -31.6715818 magnetization       0.0000416

  free energy =  -0.182336778617E+04  energy without entropy=  -0.182336778617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000   0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0491: real time      0.0494
    FORNL :  cpu time      1.7293: real time      1.7431
    FORCOR:  cpu time      1.2005: real time      1.2065
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778617 eV

  energy  without entropy=    -1823.36778617  energy(sigma->0) =    -1823.36778617
 
 d Force = 0.1918862E-05[ 0.188E-05, 0.196E-05]  d Energy = 0.1345928E-04-0.115E-04
 d Force = 0.3356289E-03[ 0.335E-03, 0.336E-03]  d Ewald  = 0.3356282E-03 0.662E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004249    0.001725
  FORCE total and by dimension    0.029884    0.003940
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367786  see above
  kinetic energy EKIN   =         0.000016
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.76E-06

 Prediction of Wavefunctions ALPHA= 1.539 BETA=-0.513
    WAVPRE:  cpu time      0.4343: real time      0.4920
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6352: real time      0.6403
     LOOP+:  cpu time     34.3981: real time     34.7852


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1471
    SETDIJ:  cpu time      1.0159: real time      1.0206
     EDDAV:  cpu time      5.9799: real time      6.0604
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1651: real time      0.1663
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.3122: real time      7.4002

 eigenvalue-minimisations  :  3714
 total energy-change (2. order) : 0.1522865E-01  (-0.7499294E-03)
 number of electron    1199.9999727 magnetization       0.0001187
 augmentation part      -31.6705565 magnetization       0.0037075

  free energy =  -0.182335245255E+04  energy without entropy=  -0.182335245255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1987: real time      0.2007
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6520: real time      0.6581
  RMM-DIIS:  cpu time      3.2977: real time      3.3260
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4497: real time      5.4929

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1253252E-01  (-0.1253027E-01)
 number of electron    1199.9999727 magnetization       0.0001002
 augmentation part      -31.6703890 magnetization       0.0010365

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6437
  0.6437

  free energy =  -0.182336498506E+04  energy without entropy=  -0.182336498506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6430: real time      0.6484
  RMM-DIIS:  cpu time      3.1681: real time      3.1961
    ORTHCH:  cpu time      0.1542: real time      0.1553
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.1581: real time      0.1590
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2908: real time      5.3326

 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.2419766E-02  (-0.2129293E-02)
 number of electron    1199.9999727 magnetization       0.0000809
 augmentation part      -31.6709630 magnetization       0.0002582

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7441
  0.7441  0.7441

  free energy =  -0.182336740483E+04  energy without entropy=  -0.182336740483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1762: real time      0.1775
    SETDIJ:  cpu time      1.0139: real time      1.0187
    EDDIAG:  cpu time      0.6415: real time      0.6468
  RMM-DIIS:  cpu time      2.5364: real time      2.5582
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1911: real time      0.1922
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7014: real time      4.7370

 eigenvalue-minimisations  :  2439
 total energy-change (2. order) :-0.3322444E-03  (-0.2642586E-03)
 number of electron    1199.9999727 magnetization       0.0000577
 augmentation part      -31.6714067 magnetization       0.0001164

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8962
  1.0206  1.0206  0.6473

  free energy =  -0.182336773707E+04  energy without entropy=  -0.182336773707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1683: real time      0.1826
    SETDIJ:  cpu time      1.0233: real time      1.0282
    EDDIAG:  cpu time      0.6443: real time      0.6497
  RMM-DIIS:  cpu time      2.2879: real time      2.3076
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2619: real time      4.3074

 eigenvalue-minimisations  :  2108
 total energy-change (2. order) :-0.6194195E-04  (-0.5625228E-04)
 number of electron    1199.9999727 magnetization       0.0000577
 augmentation part      -31.6714067 magnetization       0.0001164

  free energy =  -0.182336779902E+04  energy without entropy=  -0.182336779902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0495: real time      0.0496
    FORNL :  cpu time      1.7440: real time      1.7574
    FORCOR:  cpu time      1.2030: real time      1.2092
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779902 eV

  energy  without entropy=    -1823.36779902  energy(sigma->0) =    -1823.36779902
 
 d Force = 0.1965170E-05[ 0.192E-05, 0.201E-05]  d Energy = 0.1285055E-04-0.109E-04
 d Force = 0.3413506E-03[ 0.341E-03, 0.342E-03]  d Ewald  = 0.3413505E-03 0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004059    0.001674
  FORCE total and by dimension    0.028994    0.003730
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.81E-06

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.977
    WAVPRE:  cpu time      0.4392: real time      0.4929
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135683.98 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6345: real time      0.6396
     LOOP+:  cpu time     32.5528: real time     32.8981


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1519
    SETDIJ:  cpu time      1.0183: real time      1.0232
     EDDAV:  cpu time      5.2598: real time      5.3435
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1527: real time      0.1537
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5867: real time      6.6780

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.5737612E-02  (-0.1359175E-03)
 number of electron    1199.9999727 magnetization      -0.0002094
 augmentation part      -31.6699278 magnetization      -0.0011655

  free energy =  -0.182336199946E+04  energy without entropy=  -0.182336199946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1685: real time      0.1706
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6534: real time      0.6589
  RMM-DIIS:  cpu time      3.1138: real time      3.1409
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1509: real time      0.1520
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2437: real time      5.2855

 eigenvalue-minimisations  :  3170
 total energy-change (2. order) :-0.4784944E-02  (-0.4782821E-02)
 number of electron    1199.9999727 magnetization      -0.0001784
 augmentation part      -31.6707004 magnetization      -0.0004194

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.182336678441E+04  energy without entropy=  -0.182336678441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6453: real time      0.6508
  RMM-DIIS:  cpu time      4.0316: real time      4.0613
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.1249: real time      6.1682

 eigenvalue-minimisations  :  2822
 total energy-change (2. order) :-0.8604460E-03  (-0.7504466E-03)
 number of electron    1199.9999727 magnetization      -0.0001509
 augmentation part      -31.6711252 magnetization      -0.0001805

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524  0.6524

  free energy =  -0.182336764485E+04  energy without entropy=  -0.182336764485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1606
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6674: real time      0.6730
  RMM-DIIS:  cpu time      3.7383: real time      3.7630
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.7110: real time      5.7547

 eigenvalue-minimisations  :  2269
 total energy-change (2. order) :-0.1364444E-03  (-0.1120325E-03)
 number of electron    1199.9999727 magnetization      -0.0001509
 augmentation part      -31.6711252 magnetization      -0.0001805

  free energy =  -0.182336778130E+04  energy without entropy=  -0.182336778130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1437
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7401: real time      1.7537
    FORCOR:  cpu time      1.2044: real time      1.2105
    FORHAR:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778130 eV

  energy  without entropy=    -1823.36778130  energy(sigma->0) =    -1823.36778130
 
 d Force = 0.2001241E-05[ 0.195E-05, 0.205E-05]  d Energy =-0.1771867E-04 0.197E-04
 d Force = 0.3449768E-03[ 0.345E-03, 0.345E-03]  d Ewald  = 0.3449767E-03 0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2120: real time      1.2183


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003895    0.001622
  FORCE total and by dimension    0.028093    0.003535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367781  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.85E-06

 Prediction of Wavefunctions ALPHA= 1.736 BETA=-0.726
    WAVPRE:  cpu time      0.4287: real time      0.5246
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135684.73 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6365: real time      0.6423
     LOOP+:  cpu time     29.1992: real time     29.5790


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0178: real time      1.0226
     EDDAV:  cpu time      5.2148: real time      5.2933
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.5353: real time      6.6213

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.2510869E-02  (-0.4923528E-04)
 number of electron    1199.9999727 magnetization      -0.0002373
 augmentation part      -31.6710176 magnetization       0.0000300

  free energy =  -0.182336513398E+04  energy without entropy=  -0.182336513398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6493: real time      0.6546
  RMM-DIIS:  cpu time      2.8823: real time      2.9066
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.9789: real time      5.0166

 eigenvalue-minimisations  :  2876
 total energy-change (2. order) :-0.2145572E-02  (-0.2145579E-02)
 number of electron    1199.9999727 magnetization      -0.0002040
 augmentation part      -31.6713682 magnetization      -0.0001217

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5589
  0.5589

  free energy =  -0.182336727956E+04  energy without entropy=  -0.182336727956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1483
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6490: real time      0.6545
  RMM-DIIS:  cpu time      2.6993: real time      2.7217
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1473: real time      0.1481
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7973: real time      4.8336

 eigenvalue-minimisations  :  2517
 total energy-change (2. order) :-0.4511579E-03  (-0.4083568E-03)
 number of electron    1199.9999727 magnetization      -0.0001744
 augmentation part      -31.6715730 magnetization      -0.0001463

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418  0.6418

  free energy =  -0.182336773071E+04  energy without entropy=  -0.182336773071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.6429: real time      0.6487
  RMM-DIIS:  cpu time      2.3024: real time      2.3216
    ORTHCH:  cpu time      0.2187: real time      0.2201
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.3264: real time      4.3588

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.6982200E-04  (-0.5792058E-04)
 number of electron    1199.9999727 magnetization      -0.0001744
 augmentation part      -31.6715730 magnetization      -0.0001463

  free energy =  -0.182336780054E+04  energy without entropy=  -0.182336780054E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000  -0.000
  176        0.000  -0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1425
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7326: real time      1.7462
    FORCOR:  cpu time      1.2025: real time      1.2089
    FORHAR:  cpu time      0.0631: real time      0.0634
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780054 eV

  energy  without entropy=    -1823.36780054  energy(sigma->0) =    -1823.36780054
 
 d Force = 0.2024800E-05[ 0.197E-05, 0.208E-05]  d Energy = 0.1923872E-04-0.172E-04
 d Force = 0.3429933E-03[ 0.343E-03, 0.343E-03]  d Ewald  = 0.3429933E-03-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2109: real time      1.2179


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003710    0.001575
  FORCE total and by dimension    0.027285    0.003402
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 2.062 BETA=-1.070
    WAVPRE:  cpu time      0.4333: real time      0.4938
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135685.92 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6459: real time      0.6511
     LOOP+:  cpu time     26.2080: real time     26.4990


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0179: real time      1.0230
     EDDAV:  cpu time      6.1799: real time      6.2615
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1560: real time      0.1570
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      7.5072: real time      7.5964

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) : 0.2899188E-01  (-0.5497280E-03)
 number of electron    1199.9999727 magnetization      -0.0000036
 augmentation part      -31.6675875 magnetization       0.0045821

  free energy =  -0.182333873883E+04  energy without entropy=  -0.182333873883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1507
    SETDIJ:  cpu time      1.0317: real time      1.0404
    EDDIAG:  cpu time      0.6553: real time      0.6609
  RMM-DIIS:  cpu time      3.0451: real time      3.0721
    ORTHCH:  cpu time      0.1387: real time      0.1399
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1698: real time      5.2144

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.2422783E-01  (-0.2422934E-01)
 number of electron    1199.9999727 magnetization      -0.0000031
 augmentation part      -31.6698191 magnetization       0.0016986

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5032
  0.5032

  free energy =  -0.182336296666E+04  energy without entropy=  -0.182336296666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1730: real time      0.1747
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6440: real time      0.6495
  RMM-DIIS:  cpu time      2.9319: real time      2.9563
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0492: real time      5.0878

 eigenvalue-minimisations  :  2875
 total energy-change (2. order) :-0.4238433E-02  (-0.3754662E-02)
 number of electron    1199.9999727 magnetization      -0.0000028
 augmentation part      -31.6709080 magnetization       0.0003726

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5622
  0.5622  0.5622

  free energy =  -0.182336720509E+04  energy without entropy=  -0.182336720509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.7133: real time      0.7190
  RMM-DIIS:  cpu time      2.4669: real time      2.4910
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6274: real time      4.6652

 eigenvalue-minimisations  :  2354
 total energy-change (2. order) :-0.5211489E-03  (-0.4464504E-03)
 number of electron    1199.9999727 magnetization      -0.0000025
 augmentation part      -31.6713408 magnetization       0.0001226

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6968  0.6968  0.4623

  free energy =  -0.182336772624E+04  energy without entropy=  -0.182336772624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1702: real time      0.1733
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.8068: real time      0.8129
  RMM-DIIS:  cpu time      2.2173: real time      2.2364
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3477: real time      4.3820

 eigenvalue-minimisations  :  1981
 total energy-change (2. order) :-0.7604535E-04  (-0.6981686E-04)
 number of electron    1199.9999727 magnetization      -0.0000025
 augmentation part      -31.6713408 magnetization       0.0001226

  free energy =  -0.182336780229E+04  energy without entropy=  -0.182336780229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1432: real time      0.1440
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7339: real time      1.7479
    FORCOR:  cpu time      1.1974: real time      1.2080
    FORHAR:  cpu time      0.0631: real time      0.0634
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780229 eV

  energy  without entropy=    -1823.36780229  energy(sigma->0) =    -1823.36780229
 
 d Force = 0.2053567E-05[ 0.201E-05, 0.209E-05]  d Energy = 0.1749795E-05 0.304E-06
 d Force = 0.3369871E-03[ 0.337E-03, 0.337E-03]  d Ewald  = 0.3369872E-03-0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003601    0.001533
  FORCE total and by dimension    0.026548    0.003387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 2.038 BETA=-1.041
    WAVPRE:  cpu time      0.4360: real time      0.4910
    FEWALD:  cpu time      0.0066: real time      0.0066

 real space projection operators:
  total allocation   :     135685.67 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6353: real time      0.6407
     LOOP+:  cpu time     32.2221: real time     32.5674


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1497
    SETDIJ:  cpu time      1.0154: real time      1.0204
     EDDAV:  cpu time      5.2991: real time      5.3756
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.1509: real time      0.1518
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.6203: real time      6.7044

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3530014E-02  (-0.1283060E-03)
 number of electron    1199.9999727 magnetization       0.0002178
 augmentation part      -31.6709721 magnetization       0.0007429

  free energy =  -0.182336419623E+04  energy without entropy=  -0.182336419623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1511
    SETDIJ:  cpu time      1.0131: real time      1.0188
    EDDIAG:  cpu time      0.6507: real time      0.6561
  RMM-DIIS:  cpu time      3.0448: real time      3.0710
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1478: real time      0.1488
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1479: real time      5.1888

 eigenvalue-minimisations  :  3073
 total energy-change (2. order) :-0.2831753E-02  (-0.2829647E-02)
 number of electron    1199.9999727 magnetization       0.0001834
 augmentation part      -31.6712222 magnetization       0.0003241

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479

  free energy =  -0.182336702798E+04  energy without entropy=  -0.182336702798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1507
    SETDIJ:  cpu time      1.0134: real time      1.0181
    EDDIAG:  cpu time      0.6445: real time      0.6500
  RMM-DIIS:  cpu time      2.8901: real time      2.9147
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9849: real time      5.0232

 eigenvalue-minimisations  :  2741
 total energy-change (2. order) :-0.6496964E-03  (-0.5889192E-03)
 number of electron    1199.9999727 magnetization       0.0001403
 augmentation part      -31.6714085 magnetization       0.0002227

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  0.8367  0.7302

  free energy =  -0.182336767768E+04  energy without entropy=  -0.182336767768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1501
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6433: real time      0.6488
  RMM-DIIS:  cpu time      2.3762: real time      2.3967
    ORTHCH:  cpu time      0.1466: real time      0.1476
       DOS:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.3311: real time      4.3642

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.1103030E-03  (-0.9360253E-04)
 number of electron    1199.9999727 magnetization       0.0001403
 augmentation part      -31.6714085 magnetization       0.0002227

  free energy =  -0.182336778798E+04  energy without entropy=  -0.182336778798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7593: real time      1.7731
    FORCOR:  cpu time      1.2010: real time      1.2070
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778798 eV

  energy  without entropy=    -1823.36778798  energy(sigma->0) =    -1823.36778798
 
 d Force = 0.2084236E-05[ 0.203E-05, 0.213E-05]  d Energy =-0.1430710E-04 0.164E-04
 d Force = 0.3299726E-03[ 0.330E-03, 0.330E-03]  d Ewald  = 0.3299726E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003450    0.001494
  FORCE total and by dimension    0.025878    0.003412
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 2.038 BETA=-1.043
    WAVPRE:  cpu time      0.4301: real time      0.4872
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135684.92 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6357: real time      0.6410
     LOOP+:  cpu time     26.6246: real time     26.9462


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1484
    SETDIJ:  cpu time      1.0171: real time      1.0221
     EDDAV:  cpu time      5.2908: real time      5.3362
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1484: real time      0.1493
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.6070: real time      6.6600

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) : 0.1535193E-01  (-0.3110916E-03)
 number of electron    1199.9999727 magnetization       0.0001224
 augmentation part      -31.6703078 magnetization       0.0007923

  free energy =  -0.182335232575E+04  energy without entropy=  -0.182335232575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2059: real time      0.2076
    SETDIJ:  cpu time      1.0055: real time      1.0362
    EDDIAG:  cpu time      0.6626: real time      0.6681
  RMM-DIIS:  cpu time      3.3171: real time      3.3489
    ORTHCH:  cpu time      0.1419: real time      0.1433
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4838: real time      5.5557

 eigenvalue-minimisations  :  3322
 total energy-change (2. order) :-0.1198974E-01  (-0.1199017E-01)
 number of electron    1199.9999727 magnetization       0.0001053
 augmentation part      -31.6708009 magnetization       0.0003600

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5703
  0.5703

  free energy =  -0.182336431549E+04  energy without entropy=  -0.182336431549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0157: real time      1.0206
    EDDIAG:  cpu time      0.6418: real time      0.6475
  RMM-DIIS:  cpu time      3.5162: real time      3.5490
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6077: real time      5.6544

 eigenvalue-minimisations  :  3575
 total energy-change (2. order) :-0.3081298E-02  (-0.2894894E-02)
 number of electron    1199.9999727 magnetization       0.0000932
 augmentation part      -31.6708042 magnetization       0.0001271

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5772
  0.5772  0.5772

  free energy =  -0.182336739679E+04  energy without entropy=  -0.182336739679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1790: real time      0.1823
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6871: real time      0.6928
  RMM-DIIS:  cpu time      2.7696: real time      2.7930
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9378: real time      4.9770

 eigenvalue-minimisations  :  2726
 total energy-change (2. order) :-0.3316772E-03  (-0.2950285E-03)
 number of electron    1199.9999727 magnetization       0.0000773
 augmentation part      -31.6712049 magnetization       0.0000920

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  0.8224  0.8224  0.5385

  free energy =  -0.182336772846E+04  energy without entropy=  -0.182336772846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0138: real time      1.0186
    EDDIAG:  cpu time      0.8337: real time      0.8402
  RMM-DIIS:  cpu time      2.6620: real time      2.6834
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7965: real time      4.8314

 eigenvalue-minimisations  :  2318
 total energy-change (2. order) :-0.7651106E-04  (-0.7292820E-04)
 number of electron    1199.9999727 magnetization       0.0000773
 augmentation part      -31.6712049 magnetization       0.0000920

  free energy =  -0.182336780497E+04  energy without entropy=  -0.182336780497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      1.7289: real time      1.7429
    FORCOR:  cpu time      1.2021: real time      1.2078
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780497 eV

  energy  without entropy=    -1823.36780497  energy(sigma->0) =    -1823.36780497
 
 d Force = 0.2110155E-05[ 0.207E-05, 0.215E-05]  d Energy = 0.1699480E-04-0.149E-04
 d Force = 0.3178444E-03[ 0.318E-03, 0.318E-03]  d Ewald  = 0.3178441E-03 0.306E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003450    0.001455
  FORCE total and by dimension    0.025203    0.003448
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.10E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.000
 mean temperature <T/S>/<1/S>  :     0.000

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.982
    WAVPRE:  cpu time      0.4401: real time      0.5044
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135684.36 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6325: real time      0.6378
     LOOP+:  cpu time     32.9614: real time     33.3199


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1496
    SETDIJ:  cpu time      1.0163: real time      1.0209
     EDDAV:  cpu time      7.6941: real time      7.8210
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1541: real time      0.1550
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      9.0195: real time      9.1536

 eigenvalue-minimisations  :  4854
 total energy-change (2. order) : 0.1830963E+00  (-0.2325474E-01)
 number of electron    1199.9999727 magnetization      -0.0000860
 augmentation part      -31.6485976 magnetization       0.0228160

  free energy =  -0.182318463220E+04  energy without entropy=  -0.182318463220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1504
    SETDIJ:  cpu time      1.0150: real time      1.0195
    EDDIAG:  cpu time      0.6488: real time      0.6542
  RMM-DIIS:  cpu time      3.3369: real time      3.3648
    ORTHCH:  cpu time      0.1366: real time      0.1375
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.1420: real time      0.1630
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4331: real time      5.4944

 eigenvalue-minimisations  :  3422
 total energy-change (2. order) :-0.1545653E+00  (-0.1545806E+00)
 number of electron    1199.9999727 magnetization      -0.0000758
 augmentation part      -31.6626761 magnetization       0.0074448

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4760
  0.4760

  free energy =  -0.182333919755E+04  energy without entropy=  -0.182333919755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0144: real time      1.0190
    EDDIAG:  cpu time      0.7376: real time      0.7433
  RMM-DIIS:  cpu time      3.4982: real time      3.5282
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6859: real time      5.7295

 eigenvalue-minimisations  :  3511
 total energy-change (2. order) :-0.2692504E-01  (-0.2235468E-01)
 number of electron    1199.9999727 magnetization      -0.0000666
 augmentation part      -31.6689828 magnetization       0.0008973

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261  0.6261

  free energy =  -0.182336612258E+04  energy without entropy=  -0.182336612258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0151: real time      1.0197
    EDDIAG:  cpu time      0.6770: real time      0.6824
  RMM-DIIS:  cpu time      2.8660: real time      2.8912
    ORTHCH:  cpu time      0.1419: real time      0.1434
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9968: real time      5.0355

 eigenvalue-minimisations  :  2833
 total energy-change (2. order) :-0.1469390E-02  (-0.1188685E-02)
 number of electron    1199.9999727 magnetization      -0.0000611
 augmentation part      -31.6705313 magnetization       0.0000908

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6943  0.6943  0.4639

  free energy =  -0.182336759197E+04  energy without entropy=  -0.182336759197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0148: real time      1.0192
    EDDIAG:  cpu time      0.6555: real time      0.6610
  RMM-DIIS:  cpu time      2.5082: real time      2.5292
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4656: real time      4.4989

 eigenvalue-minimisations  :  2411
 total energy-change (2. order) :-0.1850531E-03  (-0.1784292E-03)
 number of electron    1199.9999727 magnetization      -0.0000611
 augmentation part      -31.6705313 magnetization       0.0000908

  free energy =  -0.182336777703E+04  energy without entropy=  -0.182336777703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.450   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0482: real time      0.0485
    FORNL :  cpu time      1.7293: real time      1.7436
    FORCOR:  cpu time      1.2018: real time      1.2079
    FORHAR:  cpu time      0.0730: real time      0.0757
    MIXING:  cpu time      0.0035: real time      0.0035
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777703 eV

  energy  without entropy=    -1823.36777703  energy(sigma->0) =    -1823.36777703
 
 d Force = 0.2130947E-05[ 0.208E-05, 0.219E-05]  d Energy =-0.2794794E-04 0.301E-04
 d Force = 0.3022583E-03[ 0.302E-03, 0.303E-03]  d Ewald  = 0.3022586E-03-0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2537: real time      1.2687


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003522    0.001419
  FORCE total and by dimension    0.024579    0.003520
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367777  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.021
    WAVPRE:  cpu time     13.8021: real time     14.2866
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.7015: real time      0.7069
     LOOP+:  cpu time     48.6257: real time     49.4730


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1658: real time      0.1678
    SETDIJ:  cpu time      1.0210: real time      1.0266
     EDDAV:  cpu time      5.6135: real time      5.6594
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1558: real time      0.1568
    MIXING:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      6.9637: real time      7.0182

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.7068612E-02  (-0.1317242E-03)
 number of electron    1199.9999727 magnetization      -0.0001901
 augmentation part      -31.6699558 magnetization       0.0010087

  free energy =  -0.182336052336E+04  energy without entropy=  -0.182336052336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      1.0460
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.6520: real time      0.6575
  RMM-DIIS:  cpu time      3.1465: real time      3.1735
    ORTHCH:  cpu time      0.1399: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2531: real time      6.1891

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.5780676E-02  (-0.5765620E-02)
 number of electron    1199.9999727 magnetization      -0.0001590
 augmentation part      -31.6706822 magnetization       0.0002276

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635

  free energy =  -0.182336630404E+04  energy without entropy=  -0.182336630404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1475
    SETDIJ:  cpu time      1.0134: real time      1.0204
    EDDIAG:  cpu time      0.6788: real time      0.6845
  RMM-DIIS:  cpu time      3.1849: real time      3.2134
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3100: real time      5.3546

 eigenvalue-minimisations  :  3175
 total energy-change (2. order) :-0.1318413E-02  (-0.1209810E-02)
 number of electron    1199.9999727 magnetization      -0.0000814
 augmentation part      -31.6711117 magnetization       0.0000474

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3704
  2.1113  0.6295

  free energy =  -0.182336762245E+04  energy without entropy=  -0.182336762245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6419: real time      0.6473
  RMM-DIIS:  cpu time      2.5519: real time      2.5745
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4922: real time      4.5274

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) :-0.1622612E-03  (-0.1349612E-03)
 number of electron    1199.9999727 magnetization      -0.0000814
 augmentation part      -31.6711117 magnetization       0.0000474

  free energy =  -0.182336778471E+04  energy without entropy=  -0.182336778471E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000  -0.000
  268        0.000  -0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7318: real time      1.7494
    FORCOR:  cpu time      1.2010: real time      1.2070
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778471 eV

  energy  without entropy=    -1823.36778471  energy(sigma->0) =    -1823.36778471
 
 d Force = 0.2142791E-05[ 0.209E-05, 0.219E-05]  d Energy = 0.7685361E-05-0.554E-05
 d Force = 0.2835362E-03[ 0.283E-03, 0.284E-03]  d Ewald  = 0.2835360E-03 0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2140: real time      1.2205


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003506    0.001381
  FORCE total and by dimension    0.023912    0.003506
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.926 BETA=-0.926
    WAVPRE:  cpu time      0.4339: real time      0.4865
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6343: real time      0.6393
     LOOP+:  cpu time     27.5406: real time     28.7123


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0179: real time      1.0228
     EDDAV:  cpu time      5.9470: real time      5.9976
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1525: real time      0.1536
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.2692: real time      7.3274

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.3136845E-01  (-0.5558485E-03)
 number of electron    1199.9999727 magnetization       0.0000171
 augmentation part      -31.6694391 magnetization       0.0040245

  free energy =  -0.182333625401E+04  energy without entropy=  -0.182333625401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6549: real time      0.6604
  RMM-DIIS:  cpu time      3.3267: real time      3.3550
    ORTHCH:  cpu time      0.1366: real time      0.1406
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1460: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4325: real time      5.4774

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.2560729E-01  (-0.2561234E-01)
 number of electron    1199.9999727 magnetization       0.0000144
 augmentation part      -31.6700939 magnetization       0.0012665

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6407
  0.6407

  free energy =  -0.182336186130E+04  energy without entropy=  -0.182336186130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1621: real time      0.1643
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6439: real time      0.6494
  RMM-DIIS:  cpu time      3.5475: real time      3.5964
    ORTHCH:  cpu time      0.1413: real time      0.1423
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6595: real time      5.7230

 eigenvalue-minimisations  :  3444
 total energy-change (2. order) :-0.5070127E-02  (-0.4529195E-02)
 number of electron    1199.9999727 magnetization       0.0000088
 augmentation part      -31.6707891 magnetization       0.0000368

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1218
  1.6029  0.6406

  free energy =  -0.182336693143E+04  energy without entropy=  -0.182336693143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0147: real time      1.0201
    EDDIAG:  cpu time      0.6455: real time      0.6510
  RMM-DIIS:  cpu time      2.8811: real time      2.9050
    ORTHCH:  cpu time      0.1434: real time      0.1446
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9838: real time      5.0219

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.7166579E-03  (-0.6062733E-03)
 number of electron    1199.9999727 magnetization       0.0000063
 augmentation part      -31.6717335 magnetization      -0.0001365

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1068
  2.0569  0.6317  0.6317

  free energy =  -0.182336764808E+04  energy without entropy=  -0.182336764808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1486
    SETDIJ:  cpu time      1.0116: real time      1.0180
    EDDIAG:  cpu time      0.6398: real time      0.6455
  RMM-DIIS:  cpu time      2.4715: real time      2.4924
    ORTHCH:  cpu time      0.1368: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4077: real time      4.4430

 eigenvalue-minimisations  :  2362
 total energy-change (2. order) :-0.1459512E-03  (-0.1346986E-03)
 number of electron    1199.9999727 magnetization       0.0000063
 augmentation part      -31.6717335 magnetization      -0.0001365

  free energy =  -0.182336779404E+04  energy without entropy=  -0.182336779404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1693: real time      0.1703
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7660: real time      1.7800
    FORCOR:  cpu time      1.2041: real time      1.2101
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779404 eV

  energy  without entropy=    -1823.36779404  energy(sigma->0) =    -1823.36779404
 
 d Force = 0.2137952E-05[ 0.207E-05, 0.220E-05]  d Energy = 0.9324023E-05-0.719E-05
 d Force = 0.2607553E-03[ 0.260E-03, 0.261E-03]  d Ewald  = 0.2607552E-03 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003476    0.001336
  FORCE total and by dimension    0.023136    0.003475
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
    WAVPRE:  cpu time      0.5004: real time      0.5504
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6842: real time      0.6896
     LOOP+:  cpu time     33.4497: real time     33.7850


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1489
    SETDIJ:  cpu time      1.0167: real time      1.0235
     EDDAV:  cpu time      7.0816: real time      7.1407
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.1578: real time      0.1589
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.4094: real time      8.4780

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.3643270E-01  (-0.1380413E-02)
 number of electron    1199.9999727 magnetization       0.0001170
 augmentation part      -31.6667422 magnetization      -0.0020347

  free energy =  -0.182333121539E+04  energy without entropy=  -0.182333121539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1741
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6529: real time      0.6584
  RMM-DIIS:  cpu time      3.3693: real time      3.4039
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4748: real time      5.5458

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.2900662E-01  (-0.2900346E-01)
 number of electron    1199.9999727 magnetization       0.0001002
 augmentation part      -31.6693936 magnetization      -0.0003765

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.5904

  free energy =  -0.182336022201E+04  energy without entropy=  -0.182336022201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6446: real time      0.6507
  RMM-DIIS:  cpu time      3.5450: real time      3.5756
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6384: real time      5.6836

 eigenvalue-minimisations  :  3645
 total energy-change (2. order) :-0.6769760E-02  (-0.6370372E-02)
 number of electron    1199.9999727 magnetization       0.0000846
 augmentation part      -31.6700121 magnetization       0.0002100

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378  0.6378

  free energy =  -0.182336699177E+04  energy without entropy=  -0.182336699177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6437: real time      0.6493
  RMM-DIIS:  cpu time      3.0203: real time      3.0453
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1162: real time      5.1551

 eigenvalue-minimisations  :  2972
 total energy-change (2. order) :-0.6963372E-03  (-0.6486531E-03)
 number of electron    1199.9999727 magnetization       0.0000616
 augmentation part      -31.6709371 magnetization       0.0002139

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8296
  0.9417  0.9417  0.6054

  free energy =  -0.182336768811E+04  energy without entropy=  -0.182336768811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6424: real time      0.6480
  RMM-DIIS:  cpu time      2.6012: real time      2.6225
    ORTHCH:  cpu time      0.1786: real time      0.1798
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.5868: real time      4.6210

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.1179803E-03  (-0.1141001E-03)
 number of electron    1199.9999727 magnetization       0.0000616
 augmentation part      -31.6709371 magnetization       0.0002139

  free energy =  -0.182336780609E+04  energy without entropy=  -0.182336780609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0670: real time      0.0673
    FORNL :  cpu time      1.7335: real time      1.7482
    FORCOR:  cpu time      1.2009: real time      1.2070
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0051: real time      0.0052
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780609 eV

  energy  without entropy=    -1823.36780609  energy(sigma->0) =    -1823.36780609
 
 d Force = 0.2135521E-05[ 0.209E-05, 0.218E-05]  d Energy = 0.1204973E-04-0.991E-05
 d Force = 0.2354528E-03[ 0.235E-03, 0.236E-03]  d Ewald  = 0.2354526E-03 0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003463    0.001307
  FORCE total and by dimension    0.022637    0.003461
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.4321: real time      0.4857
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6448: real time      0.6502
     LOOP+:  cpu time     34.7736: real time     35.1332


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1514
    SETDIJ:  cpu time      1.0152: real time      1.0201
     EDDAV:  cpu time      5.1857: real time      5.2291
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.1869: real time      0.1881
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.5497: real time      6.6009

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.8753475E-02  (-0.2737449E-03)
 number of electron    1199.9999727 magnetization       0.0000377
 augmentation part      -31.6728788 magnetization       0.0000798

  free energy =  -0.182335893463E+04  energy without entropy=  -0.182335893463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1675: real time      0.1704
    SETDIJ:  cpu time      1.0157: real time      1.0206
    EDDIAG:  cpu time      0.6725: real time      0.6781
  RMM-DIIS:  cpu time      3.2434: real time      3.2705
    ORTHCH:  cpu time      0.1451: real time      0.1462
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3943: real time      5.4369

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) :-0.6630442E-02  (-0.6632481E-02)
 number of electron    1199.9999727 magnetization       0.0000323
 augmentation part      -31.6717084 magnetization      -0.0002141

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5550
  0.5550

  free energy =  -0.182336556507E+04  energy without entropy=  -0.182336556507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6468: real time      0.6523
  RMM-DIIS:  cpu time      3.4170: real time      3.4468
    ORTHCH:  cpu time      0.1436: real time      0.1450
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5167: real time      5.5605

 eigenvalue-minimisations  :  3481
 total energy-change (2. order) :-0.2053898E-02  (-0.1978418E-02)
 number of electron    1199.9999727 magnetization       0.0000291
 augmentation part      -31.6709293 magnetization      -0.0000058

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5576
  0.5576  0.5576

  free energy =  -0.182336761897E+04  energy without entropy=  -0.182336761897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2674: real time      0.2690
    SETDIJ:  cpu time      1.2624: real time      1.2682
    EDDIAG:  cpu time      0.6949: real time      0.7004
  RMM-DIIS:  cpu time      2.5839: real time      2.6058
    ORTHCH:  cpu time      0.1383: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.9480: real time      4.9842

 eigenvalue-minimisations  :  2486
 total energy-change (2. order) :-0.1685409E-03  (-0.1557957E-03)
 number of electron    1199.9999727 magnetization       0.0000291
 augmentation part      -31.6709293 magnetization      -0.0000058

  free energy =  -0.182336778751E+04  energy without entropy=  -0.182336778751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1433
    FORLOC:  cpu time      0.0486: real time      0.0489
    FORNL :  cpu time      2.1741: real time      2.1890
    FORCOR:  cpu time      1.2051: real time      1.2112
    FORHAR:  cpu time      0.0648: real time      0.0651
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778751 eV

  energy  without entropy=    -1823.36778751  energy(sigma->0) =    -1823.36778751
 
 d Force = 0.2147946E-05[ 0.210E-05, 0.220E-05]  d Energy =-0.1857388E-04 0.207E-04
 d Force = 0.2075970E-03[ 0.207E-03, 0.208E-03]  d Ewald  = 0.2075974E-03-0.393E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2119: real time      1.2186


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003459    0.001282
  FORCE total and by dimension    0.022197    0.003458
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.966
    WAVPRE:  cpu time      0.4431: real time      0.5376
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6340: real time      0.6393
     LOOP+:  cpu time     28.3890: real time     28.7116


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0150: real time      1.0199
     EDDAV:  cpu time      5.1106: real time      5.1527
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1553: real time      0.1563
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.4347: real time      6.4844

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.5833299E-02  (-0.1507134E-03)
 number of electron    1199.9999727 magnetization      -0.0000377
 augmentation part      -31.6705629 magnetization      -0.0009905

  free energy =  -0.182336178567E+04  energy without entropy=  -0.182336178567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1766: real time      0.1803
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.7398: real time      0.7457
  RMM-DIIS:  cpu time      3.2329: real time      3.2795
    ORTHCH:  cpu time      0.1473: real time      0.1486
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4619: real time      5.5254

 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4740040E-02  (-0.4740593E-02)
 number of electron    1199.9999727 magnetization      -0.0000326
 augmentation part      -31.6706681 magnetization      -0.0003529

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5569
  0.5569

  free energy =  -0.182336652571E+04  energy without entropy=  -0.182336652571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6467: real time      0.6521
  RMM-DIIS:  cpu time      3.2171: real time      3.2445
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1494: real time      0.1504
    MIXING:  cpu time      0.0024: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time      5.3140: real time      5.3696

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.1124938E-02  (-0.1043794E-02)
 number of electron    1199.9999727 magnetization      -0.0000291
 augmentation part      -31.6708729 magnetization      -0.0001151

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5654
  0.5654  0.5654

  free energy =  -0.182336765065E+04  energy without entropy=  -0.182336765065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1502
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6428: real time      0.6482
  RMM-DIIS:  cpu time      2.5227: real time      2.5442
    ORTHCH:  cpu time      0.1389: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4686: real time      4.5025

 eigenvalue-minimisations  :  2377
 total energy-change (2. order) :-0.1463381E-03  (-0.1284861E-03)
 number of electron    1199.9999727 magnetization      -0.0000291
 augmentation part      -31.6708729 magnetization      -0.0001151

  free energy =  -0.182336779699E+04  energy without entropy=  -0.182336779699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1439
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7300: real time      1.7437
    FORCOR:  cpu time      1.2039: real time      1.2097
    FORHAR:  cpu time      0.0619: real time      0.0621
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779699 eV

  energy  without entropy=    -1823.36779699  energy(sigma->0) =    -1823.36779699
 
 d Force = 0.2143918E-05[ 0.209E-05, 0.220E-05]  d Energy = 0.9475596E-05-0.733E-05
 d Force = 0.1773679E-03[ 0.177E-03, 0.178E-03]  d Ewald  = 0.1773679E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2358: real time      1.2421


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003451    0.001246
  FORCE total and by dimension    0.021580    0.003450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.980
    WAVPRE:  cpu time      0.4317: real time      0.4908
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6370: real time      0.6424
     LOOP+:  cpu time     27.2275: real time     27.5376


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0172: real time      1.0221
     EDDAV:  cpu time      5.1541: real time      5.1971
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1567: real time      0.1577
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.4796: real time      6.5302

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1029598E-01  (-0.1115304E-03)
 number of electron    1199.9999727 magnetization      -0.0000779
 augmentation part      -31.6701887 magnetization      -0.0011790

  free energy =  -0.182335735467E+04  energy without entropy=  -0.182335735467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0154: real time      1.0208
    EDDIAG:  cpu time      0.6498: real time      0.6554
  RMM-DIIS:  cpu time      3.0640: real time      3.0905
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1640: real time      5.2048

 eigenvalue-minimisations  :  3046
 total energy-change (2. order) :-0.8705943E-02  (-0.8705109E-02)
 number of electron    1199.9999727 magnetization      -0.0000676
 augmentation part      -31.6708791 magnetization      -0.0003330

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5386
  0.5386

  free energy =  -0.182336606062E+04  energy without entropy=  -0.182336606062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1700
    SETDIJ:  cpu time      1.0486: real time      1.0532
    EDDIAG:  cpu time      0.6467: real time      0.6522
  RMM-DIIS:  cpu time      2.8820: real time      2.9073
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0133: real time      5.0724

 eigenvalue-minimisations  :  2819
 total energy-change (2. order) :-0.1475431E-02  (-0.1355934E-02)
 number of electron    1199.9999727 magnetization      -0.0000582
 augmentation part      -31.6711623 magnetization      -0.0001089

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6273
  0.6273  0.6273

  free energy =  -0.182336753605E+04  energy without entropy=  -0.182336753605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0097: real time      1.0343
    EDDIAG:  cpu time      0.6453: real time      0.6508
  RMM-DIIS:  cpu time      2.4351: real time      2.4562
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1474: real time      0.1482
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.5246: real time      4.5790

 eigenvalue-minimisations  :  2275
 total energy-change (2. order) :-0.2434767E-03  (-0.2181917E-03)
 number of electron    1199.9999727 magnetization      -0.0000487
 augmentation part      -31.6714649 magnetization      -0.0000580

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7420
  0.8477  0.8477  0.5306

  free energy =  -0.182336777952E+04  energy without entropy=  -0.182336777952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0146: real time      1.0194
    EDDIAG:  cpu time      0.6813: real time      0.6869
  RMM-DIIS:  cpu time      2.2024: real time      2.2208
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.1838: real time      4.2148

 eigenvalue-minimisations  :  1909
 total energy-change (2. order) :-0.4952107E-04  (-0.4656073E-04)
 number of electron    1199.9999727 magnetization      -0.0000487
 augmentation part      -31.6714649 magnetization      -0.0000580

  free energy =  -0.182336782904E+04  energy without entropy=  -0.182336782904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1431
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7288: real time      1.7423
    FORCOR:  cpu time      1.2011: real time      1.2074
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782904 eV

  energy  without entropy=    -1823.36782904  energy(sigma->0) =    -1823.36782904
 
 d Force = 0.2114662E-05[ 0.204E-05, 0.219E-05]  d Energy = 0.3205688E-04-0.299E-04
 d Force = 0.1446223E-03[ 0.144E-03, 0.145E-03]  d Ewald  = 0.1446222E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003432    0.001206
  FORCE total and by dimension    0.020896    0.003432
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367786 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.919 BETA=-0.919
    WAVPRE:  cpu time      0.4338: real time      0.4854
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6381: real time      0.6433
     LOOP+:  cpu time     30.8820: real time     31.2222


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1518
    SETDIJ:  cpu time      1.0172: real time      1.0219
     EDDAV:  cpu time      7.3037: real time      7.3643
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1523: real time      0.1532
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.6275: real time      8.6954

 eigenvalue-minimisations  :  4926
 total energy-change (2. order) : 0.8290518E-01  (-0.9027771E-02)
 number of electron    1199.9999727 magnetization      -0.0000078
 augmentation part      -31.6644254 magnetization       0.0080510

  free energy =  -0.182328487435E+04  energy without entropy=  -0.182328487435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1645: real time      0.1819
    SETDIJ:  cpu time      1.0426: real time      1.0485
    EDDIAG:  cpu time      0.6538: real time      0.6592
  RMM-DIIS:  cpu time      3.2838: real time      3.3220
    ORTHCH:  cpu time      0.1280: real time      0.1690
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4236: real time      5.5325

 eigenvalue-minimisations  :  3331
 total energy-change (2. order) :-0.6966323E-01  (-0.6966447E-01)
 number of electron    1199.9999727 magnetization      -0.0000069
 augmentation part      -31.6689400 magnetization       0.0013449

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4746
  0.4746

  free energy =  -0.182335453758E+04  energy without entropy=  -0.182335453758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      3.3573: real time      3.3864
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4442: real time      5.4870

 eigenvalue-minimisations  :  3396
 total energy-change (2. order) :-0.1123201E-01  (-0.9919569E-02)
 number of electron    1199.9999727 magnetization      -0.0000061
 augmentation part      -31.6697353 magnetization      -0.0003467

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5652
  0.5652  0.5652

  free energy =  -0.182336576959E+04  energy without entropy=  -0.182336576959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1480
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6470: real time      0.6523
  RMM-DIIS:  cpu time      2.9737: real time      2.9989
    ORTHCH:  cpu time      0.1436: real time      0.1450
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0764: real time      5.1155

 eigenvalue-minimisations  :  2931
 total energy-change (2. order) :-0.1772350E-02  (-0.1656980E-02)
 number of electron    1199.9999727 magnetization      -0.0000055
 augmentation part      -31.6704899 magnetization      -0.0004630

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6795  0.6795  0.4430

  free energy =  -0.182336754194E+04  energy without entropy=  -0.182336754194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1494
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6996: real time      0.7052
  RMM-DIIS:  cpu time      2.6765: real time      2.6989
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8254: real time      4.8619

 eigenvalue-minimisations  :  2466
 total energy-change (2. order) :-0.2458510E-03  (-0.2374300E-03)
 number of electron    1199.9999727 magnetization      -0.0000050
 augmentation part      -31.6709143 magnetization      -0.0003485

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.8605  0.8605  0.4781  0.4781

  free energy =  -0.182336778779E+04  energy without entropy=  -0.182336778779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1533
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6463: real time      0.6516
  RMM-DIIS:  cpu time      2.2590: real time      2.2777
    ORTHCH:  cpu time      0.1382: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2076: real time      4.2419

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.4144583E-04  (-0.3909404E-04)
 number of electron    1199.9999727 magnetization      -0.0000050
 augmentation part      -31.6709143 magnetization      -0.0003485

  free energy =  -0.182336782923E+04  energy without entropy=  -0.182336782923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7282: real time      1.7416
    FORCOR:  cpu time      1.2004: real time      1.2063
    FORHAR:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782923 eV

  energy  without entropy=    -1823.36782923  energy(sigma->0) =    -1823.36782923
 
 d Force = 0.2081629E-05[ 0.203E-05, 0.214E-05]  d Energy = 0.1889712E-06 0.189E-05
 d Force = 0.1095147E-03[ 0.109E-03, 0.110E-03]  d Ewald  = 0.1095150E-03-0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2105: real time      1.2169


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003412    0.001189
  FORCE total and by dimension    0.020599    0.003406
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.925
    WAVPRE:  cpu time      0.4392: real time      0.4848
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6797: real time      0.6851
     LOOP+:  cpu time     39.1716: real time     39.5974


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1502
    SETDIJ:  cpu time      1.0171: real time      1.0220
     EDDAV:  cpu time      5.5234: real time      5.5690
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1592: real time      0.1602
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.8525: real time      6.9057

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3111043E-02  (-0.9778652E-04)
 number of electron    1199.9999727 magnetization       0.0000490
 augmentation part      -31.6720935 magnetization      -0.0006348

  free energy =  -0.182336467674E+04  energy without entropy=  -0.182336467674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1835
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6537: real time      0.6591
  RMM-DIIS:  cpu time      3.1724: real time      3.1998
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1480: real time      0.1491
    MIXING:  cpu time      0.0220: real time      0.0221
    --------------------------------------------
      LOOP:  cpu time      5.3000: real time      5.3726

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.2383985E-02  (-0.2380430E-02)
 number of electron    1199.9999727 magnetization       0.0000409
 augmentation part      -31.6715478 magnetization      -0.0004452

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6751
  0.6751

  free energy =  -0.182336706073E+04  energy without entropy=  -0.182336706073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1660: real time      0.1673
    SETDIJ:  cpu time      1.0386: real time      1.0433
    EDDIAG:  cpu time      0.6450: real time      0.6503
  RMM-DIIS:  cpu time      3.2832: real time      3.3121
    ORTHCH:  cpu time      0.1541: real time      0.1553
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1477
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4380: real time      5.4802

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.7104292E-03  (-0.6903264E-03)
 number of electron    1199.9999727 magnetization       0.0000311
 augmentation part      -31.6711918 magnetization      -0.0002061

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  0.9243  0.6622

  free energy =  -0.182336777116E+04  energy without entropy=  -0.182336777116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.6447: real time      0.6501
  RMM-DIIS:  cpu time      2.3954: real time      2.4153
    ORTHCH:  cpu time      0.1391: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3415: real time      4.3737

 eigenvalue-minimisations  :  2271
 total energy-change (2. order) :-0.5649158E-04  (-0.5351485E-04)
 number of electron    1199.9999727 magnetization       0.0000311
 augmentation part      -31.6711918 magnetization      -0.0002061

  free energy =  -0.182336782765E+04  energy without entropy=  -0.182336782765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7484: real time      1.7623
    FORCOR:  cpu time      1.2018: real time      1.2075
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782765 eV

  energy  without entropy=    -1823.36782765  energy(sigma->0) =    -1823.36782765
 
 d Force = 0.2071479E-05[ 0.202E-05, 0.212E-05]  d Energy =-0.1582979E-05 0.365E-05
 d Force = 0.7262684E-04[ 0.719E-04, 0.734E-04]  d Ewald  = 0.7262668E-04 0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003376    0.001157
  FORCE total and by dimension    0.020048    0.003375
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.893 BETA=-0.890
    WAVPRE:  cpu time      0.4360: real time      0.4860
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6364: real time      0.6415
     LOOP+:  cpu time     27.4724: real time     27.7835


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0173: real time      1.0220
     EDDAV:  cpu time      9.4967: real time      9.5825
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1521: real time      0.1530
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.8165: real time     10.9094

 eigenvalue-minimisations  :  6648
 total energy-change (2. order) : 0.4694980E+00  (-0.1590770E+00)
 number of electron    1199.9999727 magnetization       0.0000304
 augmentation part      -31.6290094 magnetization      -0.0104393

  free energy =  -0.182289827314E+04  energy without entropy=  -0.182289827314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1883
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6557: real time      0.6613
  RMM-DIIS:  cpu time      3.4576: real time      3.4865
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5693: real time      5.6467

 eigenvalue-minimisations  :  3497
 total energy-change (2. order) :-0.3757829E+00  (-0.3758411E+00)
 number of electron    1199.9999727 magnetization       0.0000266
 augmentation part      -31.6579999 magnetization      -0.0063689

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4926
  0.4926

  free energy =  -0.182327405601E+04  energy without entropy=  -0.182327405601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1504
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6438: real time      0.6493
  RMM-DIIS:  cpu time      3.7309: real time      3.7635
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8255: real time      5.8716

 eigenvalue-minimisations  :  3811
 total energy-change (2. order) :-0.8503643E-01  (-0.7373112E-01)
 number of electron    1199.9999727 magnetization       0.0000235
 augmentation part      -31.6685751 magnetization      -0.0014136

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5946
  0.5946  0.5946

  free energy =  -0.182335909244E+04  energy without entropy=  -0.182335909244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6424: real time      0.6479
  RMM-DIIS:  cpu time      3.5844: real time      3.6153
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6752: real time      5.7197

 eigenvalue-minimisations  :  3668
 total energy-change (2. order) :-0.7206202E-02  (-0.6394371E-02)
 number of electron    1199.9999727 magnetization       0.0000212
 augmentation part      -31.6704065 magnetization      -0.0007645

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.7242  0.7242  0.4743

  free energy =  -0.182336629865E+04  energy without entropy=  -0.182336629865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6432: real time      0.6488
  RMM-DIIS:  cpu time      3.3309: real time      3.3628
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4231: real time      5.4688

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.1278565E-02  (-0.1219296E-02)
 number of electron    1199.9999727 magnetization       0.0000191
 augmentation part      -31.6709723 magnetization      -0.0005707

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.8807  0.8807  0.4925  0.4925

  free energy =  -0.182336757721E+04  energy without entropy=  -0.182336757721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1767: real time      0.1845
    SETDIJ:  cpu time      1.0392: real time      1.0479
    EDDIAG:  cpu time      0.6490: real time      0.6548
  RMM-DIIS:  cpu time      2.7294: real time      2.7528
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.8818: real time      4.9294

 eigenvalue-minimisations  :  2695
 total energy-change (2. order) :-0.2014603E-03  (-0.1845503E-03)
 number of electron    1199.9999727 magnetization       0.0000158
 augmentation part      -31.6712827 magnetization      -0.0004701

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  1.1151  1.1151  0.5760  0.5760  0.4764

  free energy =  -0.182336777867E+04  energy without entropy=  -0.182336777867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1514: real time      0.1529
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6447: real time      0.6502
  RMM-DIIS:  cpu time      2.4185: real time      2.4388
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3671: real time      4.4005

 eigenvalue-minimisations  :  2351
 total energy-change (2. order) :-0.4749509E-04  (-0.4195688E-04)
 number of electron    1199.9999727 magnetization       0.0000158
 augmentation part      -31.6712827 magnetization      -0.0004701

  free energy =  -0.182336782617E+04  energy without entropy=  -0.182336782617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.450   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1476: real time      0.1486
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      1.7396: real time      1.7540
    FORCOR:  cpu time      1.7925: real time      1.8036
    FORHAR:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782617 eV

  energy  without entropy=    -1823.36782617  energy(sigma->0) =    -1823.36782617
 
 d Force = 0.2019123E-05[ 0.193E-05, 0.211E-05]  d Energy =-0.1483037E-05 0.350E-05
 d Force = 0.3495928E-04[ 0.342E-04, 0.357E-04]  d Ewald  = 0.3495877E-04 0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2137: real time      1.2225


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003340    0.001136
  FORCE total and by dimension    0.019672    0.003339
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.929 BETA=-0.930
    WAVPRE:  cpu time      0.4416: real time      0.4979
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6820: real time      0.6874
     LOOP+:  cpu time     48.7638: real time     49.2550


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1746: real time      0.1763
    SETDIJ:  cpu time      1.0347: real time      1.0399
     EDDAV:  cpu time      7.2363: real time      7.2973
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1502: real time      0.1511
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.6019: real time      8.6707

 eigenvalue-minimisations  :  4830
 total energy-change (2. order) : 0.5627981E-01  (-0.1953397E-02)
 number of electron    1199.9999727 magnetization      -0.0000208
 augmentation part      -31.6679215 magnetization      -0.0050139

  free energy =  -0.182331149886E+04  energy without entropy=  -0.182331149886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0148: real time      1.0195
    EDDIAG:  cpu time      0.6562: real time      0.6615
  RMM-DIIS:  cpu time      3.3285: real time      3.3575
    ORTHCH:  cpu time      0.1379: real time      0.1391
       DOS:  cpu time      0.0006: real time      0.0172
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4360: real time      5.4950

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) :-0.4422401E-01  (-0.4422219E-01)
 number of electron    1199.9999727 magnetization      -0.0000179
 augmentation part      -31.6688376 magnetization      -0.0020821

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5661
  0.5661

  free energy =  -0.182335572288E+04  energy without entropy=  -0.182335572288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0140: real time      1.0234
    EDDIAG:  cpu time      0.6437: real time      0.6492
  RMM-DIIS:  cpu time      3.5991: real time      3.6309
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6929: real time      5.7428

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.1072824E-01  (-0.1015234E-01)
 number of electron    1199.9999727 magnetization      -0.0000156
 augmentation part      -31.6689249 magnetization      -0.0005861

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  0.5958  0.5958

  free energy =  -0.182336645112E+04  energy without entropy=  -0.182336645112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1503
    SETDIJ:  cpu time      1.0151: real time      1.0196
    EDDIAG:  cpu time      0.6414: real time      0.6467
  RMM-DIIS:  cpu time      3.1780: real time      3.2059
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2718: real time      5.3127

 eigenvalue-minimisations  :  3193
 total energy-change (2. order) :-0.1148837E-02  (-0.1069633E-02)
 number of electron    1199.9999727 magnetization      -0.0000119
 augmentation part      -31.6701830 magnetization      -0.0002013

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  0.9060  0.9060  0.5700

  free energy =  -0.182336759996E+04  energy without entropy=  -0.182336759996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2081: real time      0.2111
    SETDIJ:  cpu time      1.0135: real time      1.0180
    EDDIAG:  cpu time      0.6471: real time      0.6526
  RMM-DIIS:  cpu time      2.8390: real time      2.8649
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.8460: real time      4.8859

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.1963791E-03  (-0.1904479E-03)
 number of electron    1199.9999727 magnetization      -0.0000119
 augmentation part      -31.6701830 magnetization      -0.0002013

  free energy =  -0.182336779634E+04  energy without entropy=  -0.182336779634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1824: real time      0.1836
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.7415: real time      1.7563
    FORCOR:  cpu time      1.2022: real time      1.2077
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779634 eV

  energy  without entropy=    -1823.36779634  energy(sigma->0) =    -1823.36779634
 
 d Force = 0.1944469E-05[ 0.187E-05, 0.202E-05]  d Energy =-0.2983170E-04 0.318E-04
 d Force =-0.3371853E-05[-0.420E-05,-0.254E-05]  d Ewald  =-0.3371395E-05-0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2100: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003360    0.001096
  FORCE total and by dimension    0.018992    0.003360
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.668 BETA=-0.663
    WAVPRE:  cpu time     12.5772: real time     13.0751
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6408: real time      0.6459
     LOOP+:  cpu time     47.5643: real time     48.3597


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1524
    SETDIJ:  cpu time      1.0191: real time      1.0238
     EDDAV:  cpu time      5.1421: real time      5.1852
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1556: real time      0.1566
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4710: real time      6.5215

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.7270748E-02  (-0.8714723E-04)
 number of electron    1199.9999727 magnetization      -0.0000281
 augmentation part      -31.6737549 magnetization      -0.0010672

  free energy =  -0.182336032921E+04  energy without entropy=  -0.182336032921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1694
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6516: real time      0.6573
  RMM-DIIS:  cpu time      3.3666: real time      3.3968
    ORTHCH:  cpu time      0.2047: real time      0.2060
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5374: real time      5.6009

 eigenvalue-minimisations  :  3348
 total energy-change (2. order) :-0.5689394E-02  (-0.5693011E-02)
 number of electron    1199.9999727 magnetization      -0.0000238
 augmentation part      -31.6715866 magnetization      -0.0011680

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6422
  0.6422

  free energy =  -0.182336601860E+04  energy without entropy=  -0.182336601860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1717: real time      0.1730
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6428: real time      0.6492
  RMM-DIIS:  cpu time      3.3815: real time      3.4099
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4995: real time      5.5426

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.1650078E-02  (-0.1605877E-02)
 number of electron    1199.9999727 magnetization      -0.0000202
 augmentation part      -31.6706195 magnetization      -0.0004179

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.6333  0.6333

  free energy =  -0.182336766868E+04  energy without entropy=  -0.182336766868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6480: real time      0.6534
  RMM-DIIS:  cpu time      2.6077: real time      2.6297
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.5559: real time      4.5906

 eigenvalue-minimisations  :  2514
 total energy-change (2. order) :-0.1442236E-03  (-0.1362787E-03)
 number of electron    1199.9999727 magnetization      -0.0000202
 augmentation part      -31.6706195 magnetization      -0.0004179

  free energy =  -0.182336781290E+04  energy without entropy=  -0.182336781290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1441
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      1.7730: real time      1.7898
    FORCOR:  cpu time      1.2031: real time      1.2090
    FORHAR:  cpu time      0.0623: real time      0.0626
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781290 eV

  energy  without entropy=    -1823.36781290  energy(sigma->0) =    -1823.36781290
 
 d Force = 0.1887381E-05[ 0.183E-05, 0.195E-05]  d Energy = 0.1656859E-04-0.147E-04
 d Force =-0.4101128E-04[-0.419E-04,-0.401E-04]  d Ewald  =-0.4101133E-04 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2170


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003328    0.001070
  FORCE total and by dimension    0.018539    0.003327
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.880 BETA=-0.878
    WAVPRE:  cpu time      0.4295: real time      0.4778
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6340: real time      0.6390
     LOOP+:  cpu time     27.6184: real time     27.9073


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0185: real time      1.0236
     EDDAV:  cpu time      6.2128: real time      6.2636
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1490: real time      0.1499
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      7.5332: real time      7.5916

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.3901653E-01  (-0.7340813E-03)
 number of electron    1199.9999727 magnetization      -0.0000044
 augmentation part      -31.6691024 magnetization       0.0006307

  free energy =  -0.182332865215E+04  energy without entropy=  -0.182332865215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0127: real time      1.0189
    EDDIAG:  cpu time      0.6955: real time      0.7011
  RMM-DIIS:  cpu time      3.2733: real time      3.3015
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4159: real time      5.4591

 eigenvalue-minimisations  :  3359
 total energy-change (2. order) :-0.3090090E-01  (-0.3090556E-01)
 number of electron    1199.9999727 magnetization      -0.0000038
 augmentation part      -31.6694346 magnetization      -0.0004464

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5158
  0.5158

  free energy =  -0.182335955305E+04  energy without entropy=  -0.182335955305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1596: real time      0.1741
    SETDIJ:  cpu time      1.0150: real time      1.0194
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      3.5661: real time      3.5986
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6714: real time      5.7301

 eigenvalue-minimisations  :  3677
 total energy-change (2. order) :-0.7329056E-02  (-0.6923595E-02)
 number of electron    1199.9999727 magnetization      -0.0000034
 augmentation part      -31.6692473 magnetization      -0.0004946

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5508
  0.5508  0.5508

  free energy =  -0.182336688210E+04  energy without entropy=  -0.182336688210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0130: real time      1.0175
    EDDIAG:  cpu time      0.6386: real time      0.6440
  RMM-DIIS:  cpu time      3.0702: real time      3.0968
    ORTHCH:  cpu time      0.1387: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1579: real time      5.1978

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.7961091E-03  (-0.7382597E-03)
 number of electron    1199.9999727 magnetization      -0.0000031
 augmentation part      -31.6701048 magnetization      -0.0003774

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.7012  0.7012  0.4686

  free energy =  -0.182336767821E+04  energy without entropy=  -0.182336767821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6419: real time      0.6473
  RMM-DIIS:  cpu time      2.6901: real time      2.7153
    ORTHCH:  cpu time      0.2009: real time      0.2025
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.6962: real time      4.7343

 eigenvalue-minimisations  :  2549
 total energy-change (2. order) :-0.1366565E-03  (-0.1323095E-03)
 number of electron    1199.9999727 magnetization      -0.0000031
 augmentation part      -31.6701048 magnetization      -0.0003774

  free energy =  -0.182336781487E+04  energy without entropy=  -0.182336781487E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.2114: real time      0.2175
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7303: real time      1.7440
    FORCOR:  cpu time      1.2033: real time      1.2090
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781487 eV

  energy  without entropy=    -1823.36781487  energy(sigma->0) =    -1823.36781487
 
 d Force = 0.1824208E-05[ 0.175E-05, 0.190E-05]  d Energy = 0.1964276E-05-0.140E-06
 d Force =-0.7899151E-04[-0.799E-04,-0.781E-04]  d Ewald  =-0.7899211E-04 0.604E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2120: real time      1.2181


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003362    0.001046
  FORCE total and by dimension    0.018121    0.003361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.874 BETA=-0.874
    WAVPRE:  cpu time      0.4488: real time      0.4856
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6355: real time      0.6405
     LOOP+:  cpu time     34.0784: real time     34.4032


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1513
    SETDIJ:  cpu time      1.0161: real time      1.0210
     EDDAV:  cpu time      8.8212: real time      8.8862
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1564: real time      0.1574
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.1489: real time     10.2212

 eigenvalue-minimisations  :  4722
 total energy-change (2. order) : 0.5820081E-01  (-0.3010762E-02)
 number of electron    1199.9999727 magnetization       0.0000172
 augmentation part      -31.6622402 magnetization       0.0080827

  free energy =  -0.182330947741E+04  energy without entropy=  -0.182330947741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1522: real time      0.1715
    SETDIJ:  cpu time      1.0144: real time      1.0200
    EDDIAG:  cpu time      0.6537: real time      0.6591
  RMM-DIIS:  cpu time      3.2995: real time      3.3269
    ORTHCH:  cpu time      0.1377: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.4070: real time      5.4671

 eigenvalue-minimisations  :  3383
 total energy-change (2. order) :-0.4802524E-01  (-0.4802666E-01)
 number of electron    1199.9999727 magnetization       0.0000151
 augmentation part      -31.6680280 magnetization       0.0034398

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4975
  0.4975

  free energy =  -0.182335750264E+04  energy without entropy=  -0.182335750264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6498: real time      0.6553
  RMM-DIIS:  cpu time      3.5446: real time      3.5750
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6423: real time      5.6863

 eigenvalue-minimisations  :  3649
 total energy-change (2. order) :-0.9121957E-02  (-0.8258054E-02)
 number of electron    1199.9999727 magnetization       0.0000135
 augmentation part      -31.6703947 magnetization       0.0007080

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5525
  0.5525  0.5525

  free energy =  -0.182336662460E+04  energy without entropy=  -0.182336662460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0136: real time      1.0204
    EDDIAG:  cpu time      0.6412: real time      0.6466
  RMM-DIIS:  cpu time      2.9942: real time      3.0484
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0839: real time      5.1536

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) :-0.1014334E-02  (-0.8905123E-03)
 number of electron    1199.9999727 magnetization       0.0000119
 augmentation part      -31.6710525 magnetization       0.0003238

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.7327  0.7327  0.4850

  free energy =  -0.182336763893E+04  energy without entropy=  -0.182336763893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6435: real time      0.6489
  RMM-DIIS:  cpu time      2.5966: real time      2.6185
    ORTHCH:  cpu time      0.1360: real time      0.1370
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5387: real time      4.5732

 eigenvalue-minimisations  :  2525
 total energy-change (2. order) :-0.1713326E-03  (-0.1611989E-03)
 number of electron    1199.9999727 magnetization       0.0000119
 augmentation part      -31.6710525 magnetization       0.0003238

  free energy =  -0.182336781027E+04  energy without entropy=  -0.182336781027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7292: real time      1.7430
    FORCOR:  cpu time      1.2005: real time      1.2065
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781027 eV

  energy  without entropy=    -1823.36781027  energy(sigma->0) =    -1823.36781027
 
 d Force = 0.1730671E-05[ 0.164E-05, 0.182E-05]  d Energy =-0.4602334E-05 0.633E-05
 d Force =-0.1160763E-03[-0.117E-03,-0.115E-03]  d Ewald  =-0.1160752E-03-0.112E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003164    0.001028
  FORCE total and by dimension    0.017798    0.003163
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.853 BETA=-0.853
    WAVPRE:  cpu time      0.4304: real time      0.4780
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6369: real time      0.6418
     LOOP+:  cpu time     36.3331: real time     36.6994


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0160: real time      1.0209
     EDDAV:  cpu time      5.6492: real time      5.6950
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1523: real time      0.1534
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.9693: real time      7.0227

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.1373141E-01  (-0.4549085E-03)
 number of electron    1199.9999727 magnetization       0.0000170
 augmentation part      -31.6724283 magnetization       0.0015906

  free energy =  -0.182335390752E+04  energy without entropy=  -0.182335390752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1511: real time      0.1865
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6465: real time      0.6520
  RMM-DIIS:  cpu time      3.1553: real time      3.1815
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2550: real time      5.3292

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.1146139E-01  (-0.1145894E-01)
 number of electron    1199.9999727 magnetization       0.0000146
 augmentation part      -31.6714658 magnetization       0.0002113

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5737
  0.5737

  free energy =  -0.182336536891E+04  energy without entropy=  -0.182336536891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6404: real time      0.6461
  RMM-DIIS:  cpu time      3.5079: real time      3.5433
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5966: real time      5.6460

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.2136684E-02  (-0.2017966E-02)
 number of electron    1199.9999727 magnetization       0.0000127
 augmentation part      -31.6707119 magnetization      -0.0001200

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233  0.6233

  free energy =  -0.182336750559E+04  energy without entropy=  -0.182336750559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6397: real time      0.6458
  RMM-DIIS:  cpu time      2.7292: real time      2.7519
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1499: real time      0.1512
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8210: real time      4.8583

 eigenvalue-minimisations  :  2631
 total energy-change (2. order) :-0.2832573E-03  (-0.2651851E-03)
 number of electron    1199.9999727 magnetization       0.0000099
 augmentation part      -31.6711100 magnetization      -0.0000743

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  0.9043  0.9043  0.5670

  free energy =  -0.182336778885E+04  energy without entropy=  -0.182336778885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6430: real time      0.6485
  RMM-DIIS:  cpu time      2.3213: real time      2.3408
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2656: real time      4.2979

 eigenvalue-minimisations  :  2198
 total energy-change (2. order) :-0.5108456E-04  (-0.4897477E-04)
 number of electron    1199.9999727 magnetization       0.0000099
 augmentation part      -31.6711100 magnetization      -0.0000743

  free energy =  -0.182336783994E+04  energy without entropy=  -0.182336783994E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7415: real time      1.7585
    FORCOR:  cpu time      1.2015: real time      1.2074
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783994 eV

  energy  without entropy=    -1823.36783994  energy(sigma->0) =    -1823.36783994
 
 d Force = 0.1617575E-05[ 0.153E-05, 0.171E-05]  d Energy = 0.2967002E-04-0.281E-04
 d Force =-0.1521079E-03[-0.153E-03,-0.151E-03]  d Ewald  =-0.1521083E-03 0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003100    0.001006
  FORCE total and by dimension    0.017429    0.003100
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.796 BETA=-0.796
    WAVPRE:  cpu time      0.4359: real time      0.5028
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.7658: real time      0.7714
     LOOP+:  cpu time     32.5663: real time     32.9295


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1476
    SETDIJ:  cpu time      1.0374: real time      1.0426
     EDDAV:  cpu time      6.0485: real time      6.0992
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1512: real time      0.1521
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      7.3886: real time      7.4471

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) : 0.3254776E-01  (-0.4000719E-03)
 number of electron    1199.9999727 magnetization      -0.0000051
 augmentation part      -31.6715232 magnetization       0.0011464

  free energy =  -0.182333524109E+04  energy without entropy=  -0.182333524109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1699
    SETDIJ:  cpu time      1.0153: real time      1.0198
    EDDIAG:  cpu time      0.6545: real time      0.6600
  RMM-DIIS:  cpu time      3.2550: real time      3.2852
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3627: real time      5.4239

 eigenvalue-minimisations  :  3329
 total energy-change (2. order) :-0.2691618E-01  (-0.2691930E-01)
 number of electron    1199.9999727 magnetization      -0.0000045
 augmentation part      -31.6703705 magnetization      -0.0008166

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  0.4943

  free energy =  -0.182336215726E+04  energy without entropy=  -0.182336215726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0142: real time      1.0187
    EDDIAG:  cpu time      0.7709: real time      0.7800
  RMM-DIIS:  cpu time      3.4277: real time      3.4577
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6450: real time      5.6917

 eigenvalue-minimisations  :  3441
 total energy-change (2. order) :-0.4922676E-02  (-0.4679262E-02)
 number of electron    1199.9999727 magnetization      -0.0000040
 augmentation part      -31.6697310 magnetization      -0.0008217

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5759
  0.5759  0.5759

  free energy =  -0.182336707994E+04  energy without entropy=  -0.182336707994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0137: real time      1.0182
    EDDIAG:  cpu time      0.6512: real time      0.6568
  RMM-DIIS:  cpu time      2.7887: real time      2.8117
    ORTHCH:  cpu time      0.1387: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8888: real time      4.9250

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.6590234E-03  (-0.6399438E-03)
 number of electron    1199.9999727 magnetization      -0.0000034
 augmentation part      -31.6704044 magnetization      -0.0005827

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.7370  0.7370  0.4858

  free energy =  -0.182336773896E+04  energy without entropy=  -0.182336773896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0150: real time      1.0196
    EDDIAG:  cpu time      0.6857: real time      0.6913
  RMM-DIIS:  cpu time      2.4511: real time      2.4715
    ORTHCH:  cpu time      0.1396: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4390: real time      4.4719

 eigenvalue-minimisations  :  2315
 total energy-change (2. order) :-0.9771668E-04  (-0.9662161E-04)
 number of electron    1199.9999727 magnetization      -0.0000034
 augmentation part      -31.6704044 magnetization      -0.0005827

  free energy =  -0.182336783668E+04  energy without entropy=  -0.182336783668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7909: real time      1.8053
    FORCOR:  cpu time      1.2019: real time      1.2074
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783668 eV

  energy  without entropy=    -1823.36783668  energy(sigma->0) =    -1823.36783668
 
 d Force = 0.1508647E-05[ 0.143E-05, 0.158E-05]  d Energy =-0.3258072E-05 0.477E-05
 d Force =-0.1867873E-03[-0.188E-03,-0.186E-03]  d Ewald  =-0.1867871E-03-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2106: real time      1.2169


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003036    0.000990
  FORCE total and by dimension    0.017145    0.003036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367837  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.899 BETA=-0.899
    WAVPRE:  cpu time      0.4433: real time      0.4893
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.11 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6355: real time      0.6404
     LOOP+:  cpu time     33.3134: real time     33.6404


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0176: real time      1.0224
     EDDAV:  cpu time      6.3490: real time      6.4035
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1494: real time      0.1504
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.6672: real time      7.7291

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) : 0.2998434E-01  (-0.7155146E-03)
 number of electron    1199.9999727 magnetization      -0.0000149
 augmentation part      -31.6703065 magnetization       0.0008348

  free energy =  -0.182333775463E+04  energy without entropy=  -0.182333775463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1768
    SETDIJ:  cpu time      1.0174: real time      1.0222
    EDDIAG:  cpu time      0.6544: real time      0.6599
  RMM-DIIS:  cpu time      3.2903: real time      3.3190
    ORTHCH:  cpu time      0.1408: real time      0.1419
       DOS:  cpu time      0.0006: real time      0.0275
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4016: real time      5.4973

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) :-0.2391196E-01  (-0.2391527E-01)
 number of electron    1199.9999727 magnetization      -0.0000130
 augmentation part      -31.6701317 magnetization      -0.0002693

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5103
  0.5103

  free energy =  -0.182336166659E+04  energy without entropy=  -0.182336166659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1489
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.6498: real time      0.6553
  RMM-DIIS:  cpu time      3.4877: real time      3.5186
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5875: real time      5.6322

 eigenvalue-minimisations  :  3583
 total energy-change (2. order) :-0.5479991E-02  (-0.5196240E-02)
 number of electron    1199.9999727 magnetization      -0.0000118
 augmentation part      -31.6695690 magnetization      -0.0003024

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5312
  0.5312  0.5312

  free energy =  -0.182336714658E+04  energy without entropy=  -0.182336714658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0142: real time      1.0188
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      2.8690: real time      2.8932
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9583: real time      4.9959

 eigenvalue-minimisations  :  2862
 total energy-change (2. order) :-0.5752244E-03  (-0.5378498E-03)
 number of electron    1199.9999727 magnetization      -0.0000103
 augmentation part      -31.6701834 magnetization      -0.0002114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.7179  0.7179  0.4691

  free energy =  -0.182336772180E+04  energy without entropy=  -0.182336772180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0157: real time      1.0203
    EDDIAG:  cpu time      0.6411: real time      0.6465
  RMM-DIIS:  cpu time      2.5799: real time      2.6017
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5234: real time      4.5575

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1069504E-03  (-0.1041487E-03)
 number of electron    1199.9999727 magnetization      -0.0000103
 augmentation part      -31.6701834 magnetization      -0.0002114

  free energy =  -0.182336782875E+04  energy without entropy=  -0.182336782875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1422
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7276: real time      1.7407
    FORCOR:  cpu time      1.2093: real time      1.2150
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0034: real time      0.0034
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782875 eV

  energy  without entropy=    -1823.36782875  energy(sigma->0) =    -1823.36782875
 
 d Force = 0.1398547E-05[ 0.131E-05, 0.149E-05]  d Energy =-0.7925162E-05 0.932E-05
 d Force =-0.2195663E-03[-0.221E-03,-0.219E-03]  d Ewald  =-0.2195668E-03 0.487E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2104: real time      1.2166


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002970    0.000986
  FORCE total and by dimension    0.017084    0.002967
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.875 BETA=-0.876
    WAVPRE:  cpu time      0.4402: real time      0.4904
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135684.48 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6362: real time      0.6412
     LOOP+:  cpu time     33.6669: real time     34.0347


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0181: real time      1.0228
     EDDAV:  cpu time      5.2535: real time      5.2961
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1539: real time      0.1547
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5784: real time      6.6281

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.6448643E-02  (-0.8591761E-04)
 number of electron    1199.9999727 magnetization      -0.0000081
 augmentation part      -31.6717762 magnetization       0.0005101

  free energy =  -0.182336127316E+04  energy without entropy=  -0.182336127316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1500
    SETDIJ:  cpu time      1.0171: real time      1.0257
    EDDIAG:  cpu time      0.6466: real time      0.6520
  RMM-DIIS:  cpu time      3.1621: real time      3.1889
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0084
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2611: real time      5.3131

 eigenvalue-minimisations  :  3227
 total energy-change (2. order) :-0.4822764E-02  (-0.4821556E-02)
 number of electron    1199.9999727 magnetization      -0.0000069
 augmentation part      -31.6713084 magnetization       0.0004778

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6088
  0.6088

  free energy =  -0.182336609592E+04  energy without entropy=  -0.182336609592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1509
    SETDIJ:  cpu time      1.0149: real time      1.0196
    EDDIAG:  cpu time      0.6419: real time      0.6474
  RMM-DIIS:  cpu time      3.2882: real time      3.3166
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3811: real time      5.4229

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.1611774E-02  (-0.1551340E-02)
 number of electron    1199.9999727 magnetization      -0.0000062
 augmentation part      -31.6708694 magnetization       0.0000966

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  0.5631  0.5631

  free energy =  -0.182336770770E+04  energy without entropy=  -0.182336770770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0150: real time      1.0196
    EDDIAG:  cpu time      0.6425: real time      0.6477
  RMM-DIIS:  cpu time      2.5252: real time      2.5464
    ORTHCH:  cpu time      0.1797: real time      0.1809
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.5133: real time      4.5468

 eigenvalue-minimisations  :  2422
 total energy-change (2. order) :-0.1151283E-03  (-0.1045663E-03)
 number of electron    1199.9999727 magnetization      -0.0000062
 augmentation part      -31.6708694 magnetization       0.0000966

  free energy =  -0.182336782283E+04  energy without entropy=  -0.182336782283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
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  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
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  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
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  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1439
    FORLOC:  cpu time      0.0759: real time      0.0762
    FORNL :  cpu time      1.7639: real time      1.7778
    FORCOR:  cpu time      1.2011: real time      1.2070
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782283 eV

  energy  without entropy=    -1823.36782283  energy(sigma->0) =    -1823.36782283
 
 d Force = 0.1290554E-05[ 0.122E-05, 0.136E-05]  d Energy =-0.5927461E-05 0.722E-05
 d Force =-0.2502164E-03[-0.251E-03,-0.249E-03]  d Ewald  =-0.2502158E-03-0.538E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2140: real time      1.2202


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002854    0.000978
  FORCE total and by dimension    0.016947    0.002853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.871 BETA=-0.872
    WAVPRE:  cpu time      0.4370: real time      0.4881
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135684.61 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6517: real time      0.6568
     LOOP+:  cpu time     27.3371: real time     27.6186


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1478
    SETDIJ:  cpu time      1.0175: real time      1.0222
     EDDAV:  cpu time      5.0832: real time      5.1248
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1511: real time      0.1520
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      6.4053: real time      6.4540

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2461421E-02  (-0.5220323E-04)
 number of electron    1199.9999727 magnetization       0.0000052
 augmentation part      -31.6719564 magnetization      -0.0002024

  free energy =  -0.182336524628E+04  energy without entropy=  -0.182336524628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1731: real time      0.1775
    SETDIJ:  cpu time      1.0197: real time      1.0247
    EDDIAG:  cpu time      0.6642: real time      0.6697
  RMM-DIIS:  cpu time      3.2324: real time      3.2613
    ORTHCH:  cpu time      0.1413: real time      0.1424
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1521: real time      0.1531
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3863: real time      5.4323

 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.2039837E-02  (-0.2037622E-02)
 number of electron    1199.9999727 magnetization       0.0000044
 augmentation part      -31.6715835 magnetization      -0.0001197

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.182336728611E+04  energy without entropy=  -0.182336728611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6474: real time      0.6530
  RMM-DIIS:  cpu time      3.1845: real time      3.2111
    ORTHCH:  cpu time      0.1409: real time      0.1423
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2829: real time      5.3234

 eigenvalue-minimisations  :  3154
 total energy-change (2. order) :-0.4970866E-03  (-0.4647616E-03)
 number of electron    1199.9999727 magnetization       0.0000038
 augmentation part      -31.6712916 magnetization      -0.0000298

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486  0.6486

  free energy =  -0.182336778320E+04  energy without entropy=  -0.182336778320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0149: real time      1.0197
    EDDIAG:  cpu time      0.6448: real time      0.6501
  RMM-DIIS:  cpu time      3.4456: real time      3.4717
    ORTHCH:  cpu time      0.1840: real time      0.1856
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.4409: real time      5.4798

 eigenvalue-minimisations  :  2295
 total energy-change (2. order) :-0.6052592E-04  (-0.5354073E-04)
 number of electron    1199.9999727 magnetization       0.0000038
 augmentation part      -31.6712916 magnetization      -0.0000298

  free energy =  -0.182336784372E+04  energy without entropy=  -0.182336784372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.8045: real time      1.8178
    FORCOR:  cpu time      1.2018: real time      1.2078
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784372 eV

  energy  without entropy=    -1823.36784372  energy(sigma->0) =    -1823.36784372
 
 d Force = 0.1180931E-05[ 0.109E-05, 0.127E-05]  d Energy = 0.2089958E-04-0.197E-04
 d Force =-0.2788674E-03[-0.280E-03,-0.278E-03]  d Ewald  =-0.2788679E-03 0.495E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2110: real time      1.2179


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002775    0.000977
  FORCE total and by dimension    0.016927    0.002775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.944
    WAVPRE:  cpu time      0.4284: real time      1.8514
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135684.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6333: real time      0.6384
     LOOP+:  cpu time     28.1008: real time     29.7413


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1581
    SETDIJ:  cpu time      1.0165: real time      1.0214
     EDDAV:  cpu time      5.1568: real time      5.1996
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1494: real time      0.1503
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.4854: real time      6.5355

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.2075039E-02  (-0.5229147E-04)
 number of electron    1199.9999727 magnetization       0.0000109
 augmentation part      -31.6719650 magnetization      -0.0004407

  free energy =  -0.182336570816E+04  energy without entropy=  -0.182336570816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1531
    SETDIJ:  cpu time      1.0451: real time      1.0518
    EDDIAG:  cpu time      0.6506: real time      0.6562
  RMM-DIIS:  cpu time      3.0755: real time      3.1021
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1482: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2111: real time      5.2548

 eigenvalue-minimisations  :  3076
 total energy-change (2. order) :-0.1644991E-02  (-0.1644678E-02)
 number of electron    1199.9999727 magnetization       0.0000093
 augmentation part      -31.6715141 magnetization      -0.0002520

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6097
  0.6097

  free energy =  -0.182336735315E+04  energy without entropy=  -0.182336735315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1488
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6405: real time      0.6461
  RMM-DIIS:  cpu time      3.1122: real time      3.1384
    ORTHCH:  cpu time      0.1378: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1482: real time      0.1500
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2037: real time      5.2445

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) :-0.4500724E-03  (-0.4275765E-03)
 number of electron    1199.9999727 magnetization       0.0000081
 augmentation part      -31.6711980 magnetization      -0.0000871

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6169
  0.6169  0.6169

  free energy =  -0.182336780322E+04  energy without entropy=  -0.182336780322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6393: real time      0.6449
  RMM-DIIS:  cpu time      2.3661: real time      2.3859
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3053: real time      4.3378

 eigenvalue-minimisations  :  2164
 total energy-change (2. order) :-0.4654191E-04  (-0.4188545E-04)
 number of electron    1199.9999727 magnetization       0.0000081
 augmentation part      -31.6711980 magnetization      -0.0000871

  free energy =  -0.182336784976E+04  energy without entropy=  -0.182336784976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7322: real time      1.7462
    FORCOR:  cpu time      1.2363: real time      1.2425
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784976 eV

  energy  without entropy=    -1823.36784976  energy(sigma->0) =    -1823.36784976
 
 d Force = 0.1041455E-05[ 0.940E-06, 0.114E-05]  d Energy = 0.6039554E-05-0.500E-05
 d Force =-0.3048692E-03[-0.306E-03,-0.304E-03]  d Ewald  =-0.3048690E-03-0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2495: real time      1.2561


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002677    0.000975
  FORCE total and by dimension    0.016895    0.002676
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367850  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367785 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.965
    WAVPRE:  cpu time      0.4448: real time      0.5031
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6358: real time      0.6410
     LOOP+:  cpu time     26.8100: real time     27.0804


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1520
    SETDIJ:  cpu time      1.0155: real time      1.0205
     EDDAV:  cpu time      6.0757: real time      6.1278
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.3936: real time      7.4534

 eigenvalue-minimisations  :  3906
 total energy-change (2. order) : 0.2705987E-01  (-0.5497183E-03)
 number of electron    1199.9999727 magnetization       0.0000044
 augmentation part      -31.6679903 magnetization      -0.0033831

  free energy =  -0.182334074336E+04  energy without entropy=  -0.182334074336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.6528: real time      0.6584
  RMM-DIIS:  cpu time      3.3253: real time      3.3549
    ORTHCH:  cpu time      0.1448: real time      0.1461
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1707: real time      0.1717
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4610: real time      5.5048

 eigenvalue-minimisations  :  3291
 total energy-change (2. order) :-0.2232924E-01  (-0.2232977E-01)
 number of electron    1199.9999727 magnetization       0.0000038
 augmentation part      -31.6703416 magnetization      -0.0007928

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4843
  0.4843

  free energy =  -0.182336307260E+04  energy without entropy=  -0.182336307260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1724: real time      0.1772
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6417: real time      0.6482
  RMM-DIIS:  cpu time      3.4120: real time      3.4422
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5289: real time      5.5773

 eigenvalue-minimisations  :  3413
 total energy-change (2. order) :-0.4085162E-02  (-0.3673814E-02)
 number of electron    1199.9999727 magnetization       0.0000034
 augmentation part      -31.6706640 magnetization      -0.0000936

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.5491  0.5491

  free energy =  -0.182336715776E+04  energy without entropy=  -0.182336715776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0160: real time      1.0210
    EDDIAG:  cpu time      0.6423: real time      0.6479
  RMM-DIIS:  cpu time      2.7803: real time      2.8037
    ORTHCH:  cpu time      0.1676: real time      0.1689
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9056: real time      4.9429

 eigenvalue-minimisations  :  2701
 total energy-change (2. order) :-0.5769437E-03  (-0.5210411E-03)
 number of electron    1199.9999727 magnetization       0.0000031
 augmentation part      -31.6710668 magnetization       0.0000194

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.6884  0.6884  0.4456

  free energy =  -0.182336773471E+04  energy without entropy=  -0.182336773471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1516
    SETDIJ:  cpu time      1.0136: real time      1.0189
    EDDIAG:  cpu time      0.6379: real time      0.6436
  RMM-DIIS:  cpu time      2.4423: real time      2.4638
    ORTHCH:  cpu time      0.1730: real time      0.1744
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4180: real time      4.4533

 eigenvalue-minimisations  :  2251
 total energy-change (2. order) :-0.1000960E-03  (-0.9523290E-04)
 number of electron    1199.9999727 magnetization       0.0000031
 augmentation part      -31.6710668 magnetization       0.0000194

  free energy =  -0.182336783480E+04  energy without entropy=  -0.182336783480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0679: real time      0.0681
    FORNL :  cpu time      1.7279: real time      1.7448
    FORCOR:  cpu time      1.2018: real time      1.2078
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783480 eV

  energy  without entropy=    -1823.36783480  energy(sigma->0) =    -1823.36783480
 
 d Force = 0.9186110E-06[ 0.848E-06, 0.989E-06]  d Energy =-0.1496178E-04 0.159E-04
 d Force =-0.3262662E-03[-0.327E-03,-0.325E-03]  d Ewald  =-0.3262665E-03 0.320E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002607    0.000985
  FORCE total and by dimension    0.017065    0.002607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.014
    WAVPRE:  cpu time     12.6593: real time     13.1322
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6361: real time      0.6413
     LOOP+:  cpu time     45.4655: real time     46.2124


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0204: real time      1.0253
     EDDAV:  cpu time      6.1186: real time      6.1690
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.1975: real time      0.1985
    MIXING:  cpu time      0.0039: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      7.4891: real time      7.5472

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.3805930E-01  (-0.5066556E-03)
 number of electron    1199.9999727 magnetization      -0.0000061
 augmentation part      -31.6730875 magnetization       0.0016406

  free energy =  -0.182332967541E+04  energy without entropy=  -0.182332967541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1595
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6561: real time      0.6617
  RMM-DIIS:  cpu time      3.1321: real time      3.1588
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2489: real time      5.2895

 eigenvalue-minimisations  :  3159
 total energy-change (2. order) :-0.3113965E-01  (-0.3114074E-01)
 number of electron    1199.9999727 magnetization      -0.0000053
 augmentation part      -31.6710736 magnetization       0.0025647

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4933
  0.4933

  free energy =  -0.182336081506E+04  energy without entropy=  -0.182336081506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0140: real time      1.0195
    EDDIAG:  cpu time      0.6369: real time      0.6426
  RMM-DIIS:  cpu time      3.1488: real time      3.1761
    ORTHCH:  cpu time      0.1371: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2343: real time      5.2760

 eigenvalue-minimisations  :  3161
 total energy-change (2. order) :-0.5974898E-02  (-0.5701326E-02)
 number of electron    1199.9999727 magnetization      -0.0000048
 augmentation part      -31.6696576 magnetization       0.0015863

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5541
  0.5541  0.5541

  free energy =  -0.182336678996E+04  energy without entropy=  -0.182336678996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6469: real time      0.6527
  RMM-DIIS:  cpu time      2.7247: real time      2.7485
    ORTHCH:  cpu time      0.1393: real time      0.1402
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.8225: real time      4.8600

 eigenvalue-minimisations  :  2639
 total energy-change (2. order) :-0.9456945E-03  (-0.9276896E-03)
 number of electron    1199.9999727 magnetization      -0.0000043
 augmentation part      -31.6699810 magnetization       0.0009439

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  0.6940  0.6940  0.4542

  free energy =  -0.182336773565E+04  energy without entropy=  -0.182336773565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0114: real time      1.0208
    EDDIAG:  cpu time      0.6415: real time      0.6472
  RMM-DIIS:  cpu time      2.4250: real time      2.4568
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3651: real time      4.4143

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.1048018E-03  (-0.1043139E-03)
 number of electron    1199.9999727 magnetization      -0.0000043
 augmentation part      -31.6699810 magnetization       0.0009439

  free energy =  -0.182336784045E+04  energy without entropy=  -0.182336784045E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7367: real time      1.7501
    FORCOR:  cpu time      1.2030: real time      1.2091
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784045 eV

  energy  without entropy=    -1823.36784045  energy(sigma->0) =    -1823.36784045
 
 d Force = 0.8239499E-06[ 0.748E-06, 0.900E-06]  d Energy = 0.5649468E-05-0.483E-05
 d Force =-0.3454497E-03[-0.346E-03,-0.345E-03]  d Ewald  =-0.3454493E-03-0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002414    0.001004
  FORCE total and by dimension    0.017388    0.002413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.045 BETA=-1.047
    WAVPRE:  cpu time      0.4416: real time      0.4893
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6355: real time      0.6411
     LOOP+:  cpu time     32.7387: real time     33.0523


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1483
    SETDIJ:  cpu time      1.0165: real time      1.0221
     EDDAV:  cpu time      6.5148: real time      6.6886
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1522: real time      0.1531
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.8337: real time      8.0156

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3486173E-02  (-0.1319546E-03)
 number of electron    1199.9999727 magnetization      -0.0000093
 augmentation part      -31.6718331 magnetization       0.0006101

  free energy =  -0.182336424948E+04  energy without entropy=  -0.182336424948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1808: real time      0.1821
    SETDIJ:  cpu time      1.0155: real time      1.0205
    EDDIAG:  cpu time      0.6596: real time      0.6651
  RMM-DIIS:  cpu time      3.2862: real time      3.3140
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4300: real time      5.4717

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2767588E-02  (-0.2764856E-02)
 number of electron    1199.9999727 magnetization      -0.0000079
 augmentation part      -31.6717554 magnetization       0.0004168

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440

  free energy =  -0.182336701707E+04  energy without entropy=  -0.182336701707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6426: real time      0.6481
  RMM-DIIS:  cpu time      3.3083: real time      3.3371
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4012: real time      5.4438

 eigenvalue-minimisations  :  3307
 total energy-change (2. order) :-0.7488966E-03  (-0.7214483E-03)
 number of electron    1199.9999727 magnetization      -0.0000067
 augmentation part      -31.6715346 magnetization       0.0002400

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591  0.6591

  free energy =  -0.182336776596E+04  energy without entropy=  -0.182336776596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0137: real time      1.0184
    EDDIAG:  cpu time      0.7050: real time      0.7150
  RMM-DIIS:  cpu time      2.4131: real time      2.4334
    ORTHCH:  cpu time      0.2199: real time      0.2213
       DOS:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.5031: real time      4.5406

 eigenvalue-minimisations  :  2314
 total energy-change (2. order) :-0.7437567E-04  (-0.6950560E-04)
 number of electron    1199.9999727 magnetization      -0.0000067
 augmentation part      -31.6715346 magnetization       0.0002400

  free energy =  -0.182336784034E+04  energy without entropy=  -0.182336784034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1664: real time      0.1675
    FORLOC:  cpu time      0.0493: real time      0.0519
    FORNL :  cpu time      1.7316: real time      1.7450
    FORCOR:  cpu time      1.1996: real time      1.2063
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784034 eV

  energy  without entropy=    -1823.36784034  energy(sigma->0) =    -1823.36784034
 
 d Force = 0.7041758E-06[ 0.604E-06, 0.805E-06]  d Energy =-0.1142835E-06 0.818E-06
 d Force =-0.3627217E-03[-0.364E-03,-0.362E-03]  d Ewald  =-0.3627219E-03 0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002283    0.001015
  FORCE total and by dimension    0.017580    0.002282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.924 BETA=-0.927
    WAVPRE:  cpu time      0.4327: real time      0.4866
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6351: real time      0.6404
     LOOP+:  cpu time     28.7085: real time     29.1190


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0175: real time      1.0224
     EDDAV:  cpu time      5.6056: real time      5.6539
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1485: real time      0.1494
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.9244: real time      6.9802

 eigenvalue-minimisations  :  3468
 total energy-change (2. order) : 0.3081842E-01  (-0.4291508E-03)
 number of electron    1199.9999727 magnetization      -0.0000011
 augmentation part      -31.6703885 magnetization      -0.0044419

  free energy =  -0.182333694754E+04  energy without entropy=  -0.182333694754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0149: real time      1.0201
    EDDIAG:  cpu time      0.6514: real time      0.6569
  RMM-DIIS:  cpu time      3.2775: real time      3.3059
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3784: real time      5.4208

 eigenvalue-minimisations  :  3301
 total energy-change (2. order) :-0.2479921E-01  (-0.2480449E-01)
 number of electron    1199.9999727 magnetization      -0.0000010
 augmentation part      -31.6695106 magnetization      -0.0024653

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5248
  0.5248

  free energy =  -0.182336174676E+04  energy without entropy=  -0.182336174676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1482
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6446: real time      0.6502
  RMM-DIIS:  cpu time      3.3725: real time      3.4014
    ORTHCH:  cpu time      0.1297: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4569: real time      5.5092

 eigenvalue-minimisations  :  3444
 total energy-change (2. order) :-0.5384965E-02  (-0.5059512E-02)
 number of electron    1199.9999727 magnetization      -0.0000009
 augmentation part      -31.6690367 magnetization      -0.0007311

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5434
  0.5434  0.5434

  free energy =  -0.182336713172E+04  energy without entropy=  -0.182336713172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      0.6424: real time      0.6479
  RMM-DIIS:  cpu time      2.8811: real time      2.9063
    ORTHCH:  cpu time      0.1415: real time      0.1481
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9761: real time      5.0206

 eigenvalue-minimisations  :  2829
 total energy-change (2. order) :-0.5932708E-03  (-0.5384526E-03)
 number of electron    1199.9999727 magnetization      -0.0000008
 augmentation part      -31.6699305 magnetization      -0.0004518

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.7453  0.7453  0.4920

  free energy =  -0.182336772499E+04  energy without entropy=  -0.182336772499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.9196: real time      0.9272
  RMM-DIIS:  cpu time      2.4707: real time      2.4919
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6912: real time      4.7273

 eigenvalue-minimisations  :  2362
 total energy-change (2. order) :-0.1127179E-03  (-0.1085167E-03)
 number of electron    1199.9999727 magnetization      -0.0000008
 augmentation part      -31.6699305 magnetization      -0.0004518

  free energy =  -0.182336783771E+04  energy without entropy=  -0.182336783771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1445
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7300: real time      1.7450
    FORCOR:  cpu time      1.2020: real time      1.2089
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783771 eV

  energy  without entropy=    -1823.36783771  energy(sigma->0) =    -1823.36783771
 
 d Force = 0.5957096E-06[ 0.529E-06, 0.662E-06]  d Energy =-0.2626017E-05 0.322E-05
 d Force =-0.3746259E-03[-0.375E-03,-0.374E-03]  d Ewald  =-0.3746260E-03 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002212    0.001035
  FORCE total and by dimension    0.017929    0.002210
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.047 BETA=-1.049
    WAVPRE:  cpu time      0.4397: real time      0.4969
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6348: real time      0.6404
     LOOP+:  cpu time     32.9873: real time     33.3190


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1506
    SETDIJ:  cpu time      1.0177: real time      1.0223
     EDDAV:  cpu time      5.5176: real time      5.5633
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1533: real time      0.1543
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.8436: real time      6.8962

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.1171461E-01  (-0.3753290E-03)
 number of electron    1199.9999727 magnetization       0.0000068
 augmentation part      -31.6702002 magnetization       0.0003720

  free energy =  -0.182335601038E+04  energy without entropy=  -0.182335601038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1512
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.6527: real time      0.6581
  RMM-DIIS:  cpu time      3.1025: real time      3.1291
    ORTHCH:  cpu time      0.1448: real time      0.1461
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1478: real time      0.1488
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2169: real time      5.2570

 eigenvalue-minimisations  :  3159
 total energy-change (2. order) :-0.9368818E-02  (-0.9368595E-02)
 number of electron    1199.9999727 magnetization       0.0000059
 augmentation part      -31.6706629 magnetization      -0.0003000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5473
  0.5473

  free energy =  -0.182336537920E+04  energy without entropy=  -0.182336537920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0154: real time      1.0199
    EDDIAG:  cpu time      0.6465: real time      0.6519
  RMM-DIIS:  cpu time      3.2052: real time      3.2331
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3023: real time      5.3434

 eigenvalue-minimisations  :  3223
 total energy-change (2. order) :-0.2199679E-02  (-0.2029178E-02)
 number of electron    1199.9999727 magnetization       0.0000053
 augmentation part      -31.6707094 magnetization      -0.0002512

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5603
  0.5603  0.5603

  free energy =  -0.182336757888E+04  energy without entropy=  -0.182336757888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0368: real time      1.0419
    EDDIAG:  cpu time      0.6389: real time      0.6444
  RMM-DIIS:  cpu time      2.5993: real time      2.6207
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7090: real time      4.7443

 eigenvalue-minimisations  :  2451
 total energy-change (2. order) :-0.2251575E-03  (-0.1938144E-03)
 number of electron    1199.9999727 magnetization       0.0000044
 augmentation part      -31.6711039 magnetization      -0.0001856

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7253
  0.8235  0.8235  0.5287

  free energy =  -0.182336780404E+04  energy without entropy=  -0.182336780404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0137: real time      1.0185
    EDDIAG:  cpu time      0.6431: real time      0.6485
  RMM-DIIS:  cpu time      2.2895: real time      2.3091
    ORTHCH:  cpu time      0.1398: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2346: real time      4.2667

 eigenvalue-minimisations  :  2101
 total energy-change (2. order) :-0.4918363E-04  (-0.4632196E-04)
 number of electron    1199.9999727 magnetization       0.0000044
 augmentation part      -31.6711039 magnetization      -0.0001856

  free energy =  -0.182336785322E+04  energy without entropy=  -0.182336785322E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7416: real time      1.7545
    FORCOR:  cpu time      1.2018: real time      1.2079
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36785322 eV

  energy  without entropy=    -1823.36785322  energy(sigma->0) =    -1823.36785322
 
 d Force = 0.5165827E-06[ 0.439E-06, 0.594E-06]  d Energy = 0.1550919E-04-0.150E-04
 d Force =-0.3841029E-03[-0.385E-03,-0.383E-03]  d Ewald  =-0.3841028E-03-0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2116: real time      1.2180


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002064    0.001046
  FORCE total and by dimension    0.018125    0.002063
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367853  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367785 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.976
    WAVPRE:  cpu time      0.4370: real time      0.4857
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6871: real time      0.6922
     LOOP+:  cpu time     31.9167: real time     32.2031


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1499
    SETDIJ:  cpu time      1.0199: real time      1.0246
     EDDAV:  cpu time      5.4331: real time      5.4756
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.7541: real time      6.8038

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.1290262E-01  (-0.1202826E-03)
 number of electron    1199.9999727 magnetization       0.0000052
 augmentation part      -31.6726531 magnetization       0.0005106

  free energy =  -0.182335490142E+04  energy without entropy=  -0.182335490142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0156: real time      1.0207
    EDDIAG:  cpu time      0.6513: real time      0.6566
  RMM-DIIS:  cpu time      3.1924: real time      3.2193
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1493: real time      0.1504
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2960: real time      5.3368

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) :-0.9796383E-02  (-0.9797847E-02)
 number of electron    1199.9999727 magnetization       0.0000045
 augmentation part      -31.6713386 magnetization      -0.0001462

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5429
  0.5429

  free energy =  -0.182336469780E+04  energy without entropy=  -0.182336469780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0139: real time      1.0183
    EDDIAG:  cpu time      0.6423: real time      0.6477
  RMM-DIIS:  cpu time      3.3861: real time      3.4192
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1493: real time      0.1502
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4793: real time      5.5256

 eigenvalue-minimisations  :  3418
 total energy-change (2. order) :-0.2915679E-02  (-0.2841334E-02)
 number of electron    1199.9999727 magnetization       0.0000041
 augmentation part      -31.6705013 magnetization      -0.0000624

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5416
  0.5416  0.5416

  free energy =  -0.182336761348E+04  energy without entropy=  -0.182336761348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      0.9936: real time      1.0205
    EDDIAG:  cpu time      0.6433: real time      0.6487
  RMM-DIIS:  cpu time      2.5479: real time      2.5694
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4698: real time      4.5258

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1902765E-03  (-0.1789396E-03)
 number of electron    1199.9999727 magnetization       0.0000041
 augmentation part      -31.6705013 magnetization      -0.0000624

  free energy =  -0.182336780376E+04  energy without entropy=  -0.182336780376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1444: real time      0.1454
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7367: real time      1.7508
    FORCOR:  cpu time      1.2026: real time      1.2086
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780376 eV

  energy  without entropy=    -1823.36780376  energy(sigma->0) =    -1823.36780376
 
 d Force = 0.4279949E-06[ 0.350E-06, 0.506E-06]  d Energy =-0.4946385E-04 0.499E-04
 d Force =-0.3898979E-03[-0.391E-03,-0.389E-03]  d Ewald  =-0.3898979E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2164


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.001950    0.001068
  FORCE total and by dimension    0.018499    0.001950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367735 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.932
    WAVPRE:  cpu time      0.4402: real time      0.4908
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6365: real time      0.6415
     LOOP+:  cpu time     27.5531: real time     27.8376


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1504
    SETDIJ:  cpu time      1.0184: real time      1.0234
     EDDAV:  cpu time      5.3703: real time      5.4144
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1531: real time      0.1540
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6947: real time      6.7463

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2496701E-02  (-0.2169334E-03)
 number of electron    1199.9999727 magnetization       0.0000005
 augmentation part      -31.6712334 magnetization      -0.0000711

  free energy =  -0.182336511678E+04  energy without entropy=  -0.182336511678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.6585: real time      0.6642
  RMM-DIIS:  cpu time      3.1724: real time      3.2008
    ORTHCH:  cpu time      0.1402: real time      0.1429
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2836: real time      5.3282

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.2132358E-02  (-0.2132415E-02)
 number of electron    1199.9999727 magnetization       0.0000005
 augmentation part      -31.6712969 magnetization      -0.0000640

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.182336724914E+04  energy without entropy=  -0.182336724914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0142: real time      1.0194
    EDDIAG:  cpu time      0.6490: real time      0.6547
  RMM-DIIS:  cpu time      3.1672: real time      3.1959
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2647: real time      5.3075

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.5293656E-03  (-0.4962941E-03)
 number of electron    1199.9999727 magnetization       0.0000004
 augmentation part      -31.6712513 magnetization      -0.0000535

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7018
  0.7018  0.7018

  free energy =  -0.182336777850E+04  energy without entropy=  -0.182336777850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0203: real time      1.0257
    EDDIAG:  cpu time      0.6440: real time      0.6498
  RMM-DIIS:  cpu time      2.4838: real time      2.5174
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4356: real time      4.4826

 eigenvalue-minimisations  :  2308
 total energy-change (2. order) :-0.6773116E-04  (-0.6181529E-04)
 number of electron    1199.9999727 magnetization       0.0000004
 augmentation part      -31.6712513 magnetization      -0.0000535

  free energy =  -0.182336784623E+04  energy without entropy=  -0.182336784623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1440
    FORLOC:  cpu time      0.0493: real time      0.0496
    FORNL :  cpu time      1.7321: real time      1.7454
    FORCOR:  cpu time      1.2002: real time      1.2063
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784623 eV

  energy  without entropy=    -1823.36784623  energy(sigma->0) =    -1823.36784623
 
 d Force = 0.3481124E-06[ 0.277E-06, 0.420E-06]  d Energy = 0.4247679E-04-0.421E-04
 d Force =-0.3906824E-03[-0.391E-03,-0.390E-03]  d Ewald  =-0.3906824E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2115: real time      1.2182


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.001839    0.001086
  FORCE total and by dimension    0.018812    0.001757
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367846  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.4377: real time      0.4834
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135684.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6342: real time      0.6392
     LOOP+:  cpu time     27.2010: real time     27.4771


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1524
    SETDIJ:  cpu time      1.0166: real time      1.0215
     EDDAV:  cpu time      5.2267: real time      5.2694
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1487: real time      0.1496
    MIXING:  cpu time      0.0043: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.5478: real time      6.5980

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4196101E-02  (-0.7972156E-04)
 number of electron    1199.9999727 magnetization      -0.0000051
 augmentation part      -31.6739452 magnetization       0.0008649

  free energy =  -0.182336358240E+04  energy without entropy=  -0.182336358240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1515
    SETDIJ:  cpu time      1.0155: real time      1.0204
    EDDIAG:  cpu time      0.7169: real time      0.7226
  RMM-DIIS:  cpu time      3.1305: real time      3.1569
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1476: real time      0.1486
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3021: real time      5.3423

 eigenvalue-minimisations  :  3145
 total energy-change (2. order) :-0.3140174E-02  (-0.3140288E-02)
 number of electron    1199.9999727 magnetization      -0.0000043
 augmentation part      -31.6720829 magnetization       0.0007444

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6159

  free energy =  -0.182336672257E+04  energy without entropy=  -0.182336672257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      3.3864: real time      3.4153
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1470: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4752: real time      5.5177

 eigenvalue-minimisations  :  3397
 total energy-change (2. order) :-0.1049955E-02  (-0.1029372E-02)
 number of electron    1199.9999727 magnetization      -0.0000039
 augmentation part      -31.6706547 magnetization       0.0002441

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.5904  0.5904

  free energy =  -0.182336777253E+04  energy without entropy=  -0.182336777253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0156: real time      1.0204
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      2.5069: real time      2.5320
    ORTHCH:  cpu time      0.1386: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4493: real time      4.4869

 eigenvalue-minimisations  :  2329
 total energy-change (2. order) :-0.7144624E-04  (-0.6884444E-04)
 number of electron    1199.9999727 magnetization      -0.0000039
 augmentation part      -31.6706547 magnetization       0.0002441

  free energy =  -0.182336784398E+04  energy without entropy=  -0.182336784398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7809: real time      1.8045
    FORCOR:  cpu time      1.1990: real time      1.2051
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784398 eV

  energy  without entropy=    -1823.36784398  energy(sigma->0) =    -1823.36784398
 
 d Force = 0.2736210E-06[ 0.199E-06, 0.348E-06]  d Energy =-0.2258203E-05 0.253E-05
 d Force =-0.3884286E-03[-0.389E-03,-0.388E-03]  d Ewald  =-0.3884285E-03-0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2106: real time      1.2172


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.001979    0.001112
  FORCE total and by dimension    0.019260    0.001849
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.024
    WAVPRE:  cpu time      0.4410: real time      0.4970
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135684.48 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6370: real time      0.6423
     LOOP+:  cpu time     27.3497: real time     27.6400


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0169: real time      1.0219
     EDDAV:  cpu time      7.7639: real time      7.8294
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      0.1701: real time      0.1714
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      9.1056: real time      9.1791

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.3084811E-01  (-0.7224137E-03)
 number of electron    1199.9999727 magnetization      -0.0000048
 augmentation part      -31.6707632 magnetization      -0.0000373

  free energy =  -0.182333692442E+04  energy without entropy=  -0.182333692442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1733: real time      0.1746
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.8303: real time      0.8364
  RMM-DIIS:  cpu time      3.2367: real time      3.2644
    ORTHCH:  cpu time      0.1341: real time      0.3805
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5382: real time      5.8256

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.2461922E-01  (-0.2462219E-01)
 number of electron    1199.9999727 magnetization      -0.0000042
 augmentation part      -31.6702951 magnetization      -0.0012325

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5049
  0.5049

  free energy =  -0.182336154365E+04  energy without entropy=  -0.182336154365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6399: real time      0.6454
  RMM-DIIS:  cpu time      3.3555: real time      3.3850
    ORTHCH:  cpu time      0.1391: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4473: real time      5.4905

 eigenvalue-minimisations  :  3396
 total energy-change (2. order) :-0.5338313E-02  (-0.5038583E-02)
 number of electron    1199.9999727 magnetization      -0.0000038
 augmentation part      -31.6697613 magnetization      -0.0010182

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5440
  0.5440  0.5440

  free energy =  -0.182336688196E+04  energy without entropy=  -0.182336688196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0168: real time      1.0216
    EDDIAG:  cpu time      0.6452: real time      0.6510
  RMM-DIIS:  cpu time      2.8529: real time      2.8777
    ORTHCH:  cpu time      0.1433: real time      0.1447
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9567: real time      4.9956

 eigenvalue-minimisations  :  2783
 total energy-change (2. order) :-0.8540134E-03  (-0.8215241E-03)
 number of electron    1199.9999727 magnetization      -0.0000034
 augmentation part      -31.6702231 magnetization      -0.0006771

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5869
  0.6607  0.6607  0.4394

  free energy =  -0.182336773597E+04  energy without entropy=  -0.182336773597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0287: real time      1.0402
    EDDIAG:  cpu time      0.6384: real time      0.6439
  RMM-DIIS:  cpu time      2.3873: real time      2.4078
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3399: real time      4.3798

 eigenvalue-minimisations  :  2278
 total energy-change (2. order) :-0.1025925E-03  (-0.1003549E-03)
 number of electron    1199.9999727 magnetization      -0.0000034
 augmentation part      -31.6702231 magnetization      -0.0006771

  free energy =  -0.182336783856E+04  energy without entropy=  -0.182336783856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1416: real time      0.1427
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7279: real time      1.7448
    FORCOR:  cpu time      1.2049: real time      1.2109
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783856 eV

  energy  without entropy=    -1823.36783856  energy(sigma->0) =    -1823.36783856
 
 d Force = 0.1966778E-06[ 0.116E-06, 0.278E-06]  d Energy =-0.5410511E-05 0.561E-05
 d Force =-0.3823349E-03[-0.383E-03,-0.382E-03]  d Ewald  =-0.3823345E-03-0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002118    0.001128
  FORCE total and by dimension    0.019531    0.002050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367839  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.920 BETA=-0.922
    WAVPRE:  cpu time      0.4413: real time      0.4898
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135685.92 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6354: real time      0.6407
     LOOP+:  cpu time     34.9127: real time     35.4933


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1515
    SETDIJ:  cpu time      1.0180: real time      1.0230
     EDDAV:  cpu time      5.7716: real time      5.8215
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.0939: real time      7.1513

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) : 0.4212238E-02  (-0.4324052E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6718299 magnetization      -0.0010967

  free energy =  -0.182336352373E+04  energy without entropy=  -0.182336352373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6541: real time      0.6597
  RMM-DIIS:  cpu time      3.1244: real time      3.1510
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1482: real time      0.1493
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2306: real time      5.2712

 eigenvalue-minimisations  :  3157
 total energy-change (2. order) :-0.3136605E-02  (-0.3135938E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6712810 magnetization      -0.0006799

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6425
  0.6425

  free energy =  -0.182336666034E+04  energy without entropy=  -0.182336666034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6373: real time      0.6428
  RMM-DIIS:  cpu time      3.2787: real time      3.3100
    ORTHCH:  cpu time      0.1786: real time      0.1799
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1518: real time      0.1528
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4125: real time      5.4578

 eigenvalue-minimisations  :  3281
 total energy-change (2. order) :-0.1095259E-02  (-0.1077734E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6708835 magnetization      -0.0002813

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295  0.6295

  free energy =  -0.182336775560E+04  energy without entropy=  -0.182336775560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1667: real time      0.1680
    SETDIJ:  cpu time      1.0131: real time      1.0183
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      2.5243: real time      2.5542
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4829: real time      4.5257

 eigenvalue-minimisations  :  2262
 total energy-change (2. order) :-0.8547673E-04  (-0.8380333E-04)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6708835 magnetization      -0.0002813

  free energy =  -0.182336784107E+04  energy without entropy=  -0.182336784107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000  -0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1430
    FORLOC:  cpu time      0.0469: real time      0.0471
    FORNL :  cpu time      1.7298: real time      1.7431
    FORCOR:  cpu time      1.2020: real time      1.2080
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784107 eV

  energy  without entropy=    -1823.36784107  energy(sigma->0) =    -1823.36784107
 
 d Force = 0.1443152E-06[ 0.940E-07, 0.195E-06]  d Energy = 0.2509914E-05-0.237E-05
 d Force =-0.3730014E-03[-0.374E-03,-0.372E-03]  d Ewald  =-0.3730018E-03 0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002206    0.001155
  FORCE total and by dimension    0.020003    0.002181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367841  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.979
    WAVPRE:  cpu time      0.4397: real time      0.5029
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6350: real time      0.6410
     LOOP+:  cpu time     27.7365: real time     28.0475


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0171: real time      1.0221
     EDDAV:  cpu time      5.4627: real time      5.5073
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.7781: real time      6.8302

 eigenvalue-minimisations  :  3306
 total energy-change (2. order) : 0.1369601E-01  (-0.2965707E-03)
 number of electron    1199.9999727 magnetization       0.0000046
 augmentation part      -31.6714676 magnetization       0.0019568

  free energy =  -0.182335405959E+04  energy without entropy=  -0.182335405959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1964: real time      0.1978
    SETDIJ:  cpu time      1.0306: real time      1.0358
    EDDIAG:  cpu time      0.6547: real time      0.6601
  RMM-DIIS:  cpu time      3.1188: real time      3.1457
    ORTHCH:  cpu time      0.1389: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2882: real time      5.3294

 eigenvalue-minimisations  :  3122
 total energy-change (2. order) :-0.1115854E-01  (-0.1115727E-01)
 number of electron    1199.9999727 magnetization       0.0000039
 augmentation part      -31.6712311 magnetization       0.0001138

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.5742

  free energy =  -0.182336521813E+04  energy without entropy=  -0.182336521813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6418: real time      0.6472
  RMM-DIIS:  cpu time      3.1074: real time      3.1345
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1957: real time      5.2365

 eigenvalue-minimisations  :  3116
 total energy-change (2. order) :-0.2277088E-02  (-0.2088620E-02)
 number of electron    1199.9999727 magnetization       0.0000035
 augmentation part      -31.6710042 magnetization      -0.0002113

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5992
  0.5992  0.5992

  free energy =  -0.182336749521E+04  energy without entropy=  -0.182336749521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0146: real time      1.0195
    EDDIAG:  cpu time      0.6524: real time      0.6579
  RMM-DIIS:  cpu time      2.5489: real time      2.5735
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6482: real time      4.6865

 eigenvalue-minimisations  :  2387
 total energy-change (2. order) :-0.2929840E-03  (-0.2608529E-03)
 number of electron    1199.9999727 magnetization       0.0000029
 augmentation part      -31.6712894 magnetization      -0.0001839

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7197
  0.8150  0.8150  0.5291

  free energy =  -0.182336778820E+04  energy without entropy=  -0.182336778820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1508
    SETDIJ:  cpu time      1.0267: real time      1.0345
    EDDIAG:  cpu time      0.6424: real time      0.6478
  RMM-DIIS:  cpu time      2.3036: real time      2.3229
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2608: real time      4.2957

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.6032195E-04  (-0.5740435E-04)
 number of electron    1199.9999727 magnetization       0.0000029
 augmentation part      -31.6712894 magnetization      -0.0001839

  free energy =  -0.182336784852E+04  energy without entropy=  -0.182336784852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7287: real time      1.7424
    FORCOR:  cpu time      1.2007: real time      1.2067
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784852 eV

  energy  without entropy=    -1823.36784852  energy(sigma->0) =    -1823.36784852
 
 d Force = 0.6958332E-07[-0.365E-07, 0.176E-06]  d Energy = 0.7445269E-05-0.738E-05
 d Force =-0.3604226E-03[-0.361E-03,-0.360E-03]  d Ewald  =-0.3604230E-03 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2108: real time      1.2174


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002360    0.001189
  FORCE total and by dimension    0.020588    0.002346
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367849  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
    WAVPRE:  cpu time     12.5676: real time     13.0391
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6356: real time      0.6407
     LOOP+:  cpu time     43.8192: real time     44.5338


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1522
    SETDIJ:  cpu time      1.0176: real time      1.0226
     EDDAV:  cpu time      5.2797: real time      5.3233
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.1545: real time      0.1555
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      6.6095: real time      6.6608

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3222853E-02  (-0.1065177E-03)
 number of electron    1199.9999727 magnetization       0.0000027
 augmentation part      -31.6713714 magnetization      -0.0005900

  free energy =  -0.182336456534E+04  energy without entropy=  -0.182336456534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.7675: real time      0.7811
  RMM-DIIS:  cpu time      3.1302: real time      3.1570
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3467: real time      5.3953

 eigenvalue-minimisations  :  3193
 total energy-change (2. order) :-0.2499230E-02  (-0.2498554E-02)
 number of electron    1199.9999727 magnetization       0.0000023
 augmentation part      -31.6710853 magnetization      -0.0003517

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  0.6012

  free energy =  -0.182336706458E+04  energy without entropy=  -0.182336706458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6433: real time      0.6488
  RMM-DIIS:  cpu time      3.8720: real time      3.9021
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.9653: real time      6.0091

 eigenvalue-minimisations  :  3203
 total energy-change (2. order) :-0.7070930E-03  (-0.6708753E-03)
 number of electron    1199.9999727 magnetization       0.0000020
 augmentation part      -31.6709231 magnetization      -0.0001397

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5824
  0.5824  0.5824

  free energy =  -0.182336777167E+04  energy without entropy=  -0.182336777167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1771
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      2.3953: real time      2.4160
    ORTHCH:  cpu time      0.1677: real time      0.1689
       DOS:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      4.3780: real time      4.4364

 eigenvalue-minimisations  :  2283
 total energy-change (2. order) :-0.7289589E-04  (-0.6581187E-04)
 number of electron    1199.9999727 magnetization       0.0000020
 augmentation part      -31.6709231 magnetization      -0.0001397

  free energy =  -0.182336784456E+04  energy without entropy=  -0.182336784456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1638: real time      0.1648
    FORLOC:  cpu time      0.0489: real time      0.0490
    FORNL :  cpu time      1.7854: real time      1.7989
    FORCOR:  cpu time      1.1997: real time      1.2053
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784456 eV

  energy  without entropy=    -1823.36784456  energy(sigma->0) =    -1823.36784456
 
 d Force = 0.6763436E-08[-0.390E-07, 0.525E-07]  d Energy =-0.3956222E-05 0.396E-05
 d Force =-0.3422764E-03[-0.343E-03,-0.342E-03]  d Ewald  =-0.3422765E-03 0.131E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002499    0.001204
  FORCE total and by dimension    0.020851    0.002466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367845  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.908 BETA=-0.909
    WAVPRE:  cpu time      0.4297: real time      0.5099
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6488: real time      0.6544
     LOOP+:  cpu time     27.9305: real time     28.2612


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1493
    SETDIJ:  cpu time      1.0160: real time      1.0205
     EDDAV:  cpu time      5.1129: real time      5.1556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4264: real time      6.4762

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.4580437E-02  (-0.5642672E-04)
 number of electron    1199.9999727 magnetization      -0.0000011
 augmentation part      -31.6723420 magnetization       0.0005857

  free energy =  -0.182336319123E+04  energy without entropy=  -0.182336319123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0257: real time      1.0306
    EDDIAG:  cpu time      0.6558: real time      0.6614
  RMM-DIIS:  cpu time      3.1996: real time      3.2323
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1492: real time      0.1502
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3187: real time      5.3652

 eigenvalue-minimisations  :  3133
 total energy-change (2. order) :-0.3289473E-02  (-0.3289927E-02)
 number of electron    1199.9999727 magnetization      -0.0000010
 augmentation part      -31.6714875 magnetization       0.0006042

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5516
  0.5516

  free energy =  -0.182336648070E+04  energy without entropy=  -0.182336648070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0137: real time      1.0184
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      3.0955: real time      3.1217
    ORTHCH:  cpu time      0.1404: real time      0.1414
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1871: real time      5.2267

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) :-0.1278146E-02  (-0.1256003E-02)
 number of electron    1199.9999727 magnetization      -0.0000009
 augmentation part      -31.6708819 magnetization       0.0001946

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5203
  0.5203  0.5203

  free energy =  -0.182336775885E+04  energy without entropy=  -0.182336775885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6453: real time      0.6510
  RMM-DIIS:  cpu time      2.4564: real time      2.4774
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4013: real time      4.4348

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.8025350E-04  (-0.7737319E-04)
 number of electron    1199.9999727 magnetization      -0.0000009
 augmentation part      -31.6708819 magnetization       0.0001946

  free energy =  -0.182336783910E+04  energy without entropy=  -0.182336783910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7296: real time      1.7433
    FORCOR:  cpu time      1.2320: real time      1.2380
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783910 eV

  energy  without entropy=    -1823.36783910  energy(sigma->0) =    -1823.36783910
 
 d Force =-0.8200205E-08[-0.633E-07, 0.469E-07]  d Energy =-0.5461174E-05 0.545E-05
 d Force =-0.3225938E-03[-0.323E-03,-0.322E-03]  d Ewald  =-0.3225934E-03-0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2327: real time      1.2394


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002668    0.001221
  FORCE total and by dimension    0.021154    0.002657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367839  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.974
    WAVPRE:  cpu time      0.4419: real time      0.4928
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135682.74 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6391: real time      0.6441
     LOOP+:  cpu time     26.9330: real time     27.2331


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1513
    SETDIJ:  cpu time      1.0161: real time      1.0211
     EDDAV:  cpu time      5.5542: real time      5.5995
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1489: real time      0.1499
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.8723: real time      6.9252

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) : 0.1983663E-01  (-0.2422819E-03)
 number of electron    1199.9999727 magnetization      -0.0000038
 augmentation part      -31.6699375 magnetization      -0.0016142

  free energy =  -0.182334792222E+04  energy without entropy=  -0.182334792222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6514: real time      0.6569
  RMM-DIIS:  cpu time      3.2599: real time      3.2877
    ORTHCH:  cpu time      0.1368: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3634: real time      5.4052

 eigenvalue-minimisations  :  3243
 total energy-change (2. order) :-0.1582098E-01  (-0.1582033E-01)
 number of electron    1199.9999727 magnetization      -0.0000033
 augmentation part      -31.6706376 magnetization      -0.0001670

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5072
  0.5072

  free energy =  -0.182336374320E+04  energy without entropy=  -0.182336374320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2094: real time      0.2110
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      3.4074: real time      3.4368
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5603: real time      5.6035

 eigenvalue-minimisations  :  3409
 total energy-change (2. order) :-0.3563097E-02  (-0.3347284E-02)
 number of electron    1199.9999727 magnetization      -0.0000030
 augmentation part      -31.6704502 magnetization       0.0001711

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5436
  0.5436  0.5436

  free energy =  -0.182336730629E+04  energy without entropy=  -0.182336730629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6482: real time      0.6536
  RMM-DIIS:  cpu time      2.7122: real time      2.7348
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8095: real time      4.8458

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.4508878E-03  (-0.4193420E-03)
 number of electron    1199.9999727 magnetization      -0.0000027
 augmentation part      -31.6708579 magnetization       0.0001227

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6234
  0.7024  0.7024  0.4654

  free energy =  -0.182336775718E+04  energy without entropy=  -0.182336775718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1800
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6414: real time      0.6470
  RMM-DIIS:  cpu time      2.4157: real time      2.4360
    ORTHCH:  cpu time      0.1661: real time      0.1673
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3899: real time      4.4486

 eigenvalue-minimisations  :  2238
 total energy-change (2. order) :-0.8567671E-04  (-0.8287898E-04)
 number of electron    1199.9999727 magnetization      -0.0000027
 augmentation part      -31.6708579 magnetization       0.0001227

  free energy =  -0.182336784286E+04  energy without entropy=  -0.182336784286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.2002: real time      0.2013
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7450: real time      1.7585
    FORCOR:  cpu time      1.2014: real time      1.2073
    FORHAR:  cpu time      0.0622: real time      0.0625
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784286 eV

  energy  without entropy=    -1823.36784286  energy(sigma->0) =    -1823.36784286
 
 d Force =-0.7159258E-07[-0.167E-06, 0.240E-07]  d Energy = 0.3753579E-05-0.383E-05
 d Force =-0.3004705E-03[-0.301E-03,-0.300E-03]  d Ewald  =-0.3004710E-03 0.524E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2092: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002825    0.001214
  FORCE total and by dimension    0.021023    0.002796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367843  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.949
    WAVPRE:  cpu time      0.4359: real time      0.4999
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135682.64 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6449: real time      0.6502
     LOOP+:  cpu time     32.6221: real time     32.9630


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1501
    SETDIJ:  cpu time      1.0160: real time      1.0211
     EDDAV:  cpu time      5.2810: real time      5.3256
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1842: real time      0.1855
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.6356: real time      6.6881

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.9750057E-02  (-0.4050120E-03)
 number of electron    1199.9999727 magnetization      -0.0000021
 augmentation part      -31.6722572 magnetization      -0.0002799

  free energy =  -0.182335800712E+04  energy without entropy=  -0.182335800712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1691: real time      0.1704
    SETDIJ:  cpu time      1.0146: real time      1.0201
    EDDIAG:  cpu time      0.6486: real time      0.6541
  RMM-DIIS:  cpu time      3.1275: real time      3.1544
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2463: real time      5.2875

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.7338482E-02  (-0.7337644E-02)
 number of electron    1199.9999727 magnetization      -0.0000018
 augmentation part      -31.6712639 magnetization      -0.0001820

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5710
  0.5710

  free energy =  -0.182336534560E+04  energy without entropy=  -0.182336534560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6429: real time      0.6485
  RMM-DIIS:  cpu time      3.3135: real time      3.3430
    ORTHCH:  cpu time      0.1402: real time      0.1422
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1467: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4096: real time      5.4543

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.2269193E-02  (-0.2215340E-02)
 number of electron    1199.9999727 magnetization      -0.0000016
 augmentation part      -31.6705862 magnetization      -0.0001999

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5517
  0.5517  0.5517

  free energy =  -0.182336761480E+04  energy without entropy=  -0.182336761480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0134: real time      1.0186
    EDDIAG:  cpu time      0.6426: real time      0.6481
  RMM-DIIS:  cpu time      2.5444: real time      2.5664
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4857: real time      4.5204

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1949903E-03  (-0.1867962E-03)
 number of electron    1199.9999727 magnetization      -0.0000016
 augmentation part      -31.6705862 magnetization      -0.0001999

  free energy =  -0.182336780979E+04  energy without entropy=  -0.182336780979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7316: real time      1.7464
    FORCOR:  cpu time      1.2020: real time      1.2079
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780979 eV

  energy  without entropy=    -1823.36780979  energy(sigma->0) =    -1823.36780979
 
 d Force =-0.1576735E-06[-0.234E-06,-0.813E-07]  d Energy =-0.3306913E-04 0.329E-04
 d Force =-0.2762528E-03[-0.277E-03,-0.276E-03]  d Ewald  =-0.2762521E-03-0.698E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002936    0.001238
  FORCE total and by dimension    0.021437    0.002936
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.982
    WAVPRE:  cpu time      0.4458: real time      0.4937
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135678.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6361: real time      0.6414
     LOOP+:  cpu time     27.3197: real time     27.5796


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1507
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      5.1225: real time      5.1651
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1486: real time      0.1496
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4424: real time      6.4925

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.7986923E-02  (-0.3121646E-03)
 number of electron    1199.9999727 magnetization       0.0000013
 augmentation part      -31.6717949 magnetization      -0.0000891

  free energy =  -0.182335962787E+04  energy without entropy=  -0.182335962787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6496: real time      0.6550
  RMM-DIIS:  cpu time      3.2193: real time      3.2470
    ORTHCH:  cpu time      0.1412: real time      0.1425
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3229: real time      5.3647

 eigenvalue-minimisations  :  3238
 total energy-change (2. order) :-0.6104311E-02  (-0.6102409E-02)
 number of electron    1199.9999727 magnetization       0.0000011
 augmentation part      -31.6713333 magnetization      -0.0000060

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  0.5849

  free energy =  -0.182336573218E+04  energy without entropy=  -0.182336573218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2095: real time      0.2117
    SETDIJ:  cpu time      1.0401: real time      1.0459
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      3.3080: real time      3.3369
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4836: real time      5.5278

 eigenvalue-minimisations  :  3315
 total energy-change (2. order) :-0.1836554E-02  (-0.1756137E-02)
 number of electron    1199.9999727 magnetization       0.0000010
 augmentation part      -31.6709920 magnetization       0.0000039

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  0.5744  0.5744

  free energy =  -0.182336756874E+04  energy without entropy=  -0.182336756874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6492: real time      0.6548
  RMM-DIIS:  cpu time      2.6169: real time      2.6393
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7160: real time      4.7520

 eigenvalue-minimisations  :  2543
 total energy-change (2. order) :-0.2393552E-03  (-0.2244501E-03)
 number of electron    1199.9999727 magnetization       0.0000009
 augmentation part      -31.6712271 magnetization      -0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7034
  0.7928  0.7928  0.5246

  free energy =  -0.182336780809E+04  energy without entropy=  -0.182336780809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6391: real time      0.6447
  RMM-DIIS:  cpu time      2.2681: real time      2.2874
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2066: real time      4.2388

 eigenvalue-minimisations  :  2087
 total energy-change (2. order) :-0.4598335E-04  (-0.4437019E-04)
 number of electron    1199.9999727 magnetization       0.0000009
 augmentation part      -31.6712271 magnetization      -0.0000006

  free energy =  -0.182336785408E+04  energy without entropy=  -0.182336785408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1737: real time      0.1747
    FORLOC:  cpu time      0.0681: real time      0.0683
    FORNL :  cpu time      1.7751: real time      1.7884
    FORCOR:  cpu time      1.2008: real time      1.2072
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36785408 eV

  energy  without entropy=    -1823.36785408  energy(sigma->0) =    -1823.36785408
 
 d Force =-0.2854394E-06[-0.427E-06,-0.144E-06]  d Energy = 0.4429014E-04-0.446E-04
 d Force =-0.2491498E-03[-0.250E-03,-0.249E-03]  d Ewald  =-0.2491501E-03 0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003374    0.001307
  FORCE total and by dimension    0.022640    0.003368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367854  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367785 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.932 BETA=-0.934
    WAVPRE:  cpu time      0.4373: real time      0.4872
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135678.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6501: real time      0.6552
     LOOP+:  cpu time     31.8169: real time     32.1126


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0159: real time      1.0212
     EDDAV:  cpu time      5.1976: real time      5.2414
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.5135: real time      6.5651

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.4271617E-02  (-0.7422554E-04)
 number of electron    1199.9999727 magnetization       0.0000029
 augmentation part      -31.6716140 magnetization       0.0005763

  free energy =  -0.182336353648E+04  energy without entropy=  -0.182336353648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1731: real time      0.1745
    SETDIJ:  cpu time      1.0135: real time      1.0211
    EDDIAG:  cpu time      0.6574: real time      0.6629
  RMM-DIIS:  cpu time      3.1929: real time      3.2197
    ORTHCH:  cpu time      0.1414: real time      0.1428
       DOS:  cpu time      0.0006: real time      0.0080
    CHARGE:  cpu time      0.1478: real time      0.1488
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3294: real time      5.3805

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) :-0.3368553E-02  (-0.3367468E-02)
 number of electron    1199.9999727 magnetization       0.0000024
 augmentation part      -31.6713145 magnetization       0.0002272

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  0.5993

  free energy =  -0.182336690503E+04  energy without entropy=  -0.182336690503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6383: real time      0.6439
  RMM-DIIS:  cpu time      3.2282: real time      3.2558
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3154: real time      5.3568

 eigenvalue-minimisations  :  3170
 total energy-change (2. order) :-0.8381169E-03  (-0.7845734E-03)
 number of electron    1199.9999727 magnetization       0.0000021
 augmentation part      -31.6711562 magnetization       0.0001458

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6026
  0.6026  0.6026

  free energy =  -0.182336774315E+04  energy without entropy=  -0.182336774315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6463: real time      0.6521
  RMM-DIIS:  cpu time      2.5143: real time      2.5347
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4612: real time      4.4948

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.9425879E-04  (-0.8363046E-04)
 number of electron    1199.9999727 magnetization       0.0000021
 augmentation part      -31.6711562 magnetization       0.0001458

  free energy =  -0.182336783741E+04  energy without entropy=  -0.182336783741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7321: real time      1.7464
    FORCOR:  cpu time      1.2011: real time      1.2071
    FORHAR:  cpu time      0.0836: real time      0.0839
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783741 eV

  energy  without entropy=    -1823.36783741  energy(sigma->0) =    -1823.36783741
 
 d Force =-0.3937883E-06[-0.455E-06,-0.333E-06]  d Energy =-0.1667148E-04 0.163E-04
 d Force =-0.2184266E-03[-0.219E-03,-0.218E-03]  d Ewald  =-0.2184270E-03 0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003584    0.001331
  FORCE total and by dimension    0.023056    0.003575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367837  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.900 BETA=-0.901
    WAVPRE:  cpu time      0.4377: real time      0.4907
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6381: real time      0.6430
     LOOP+:  cpu time     27.1668: real time     27.4415


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1507
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      6.8854: real time      6.9417
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1513: real time      0.1523
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.2080: real time      8.2721

 eigenvalue-minimisations  :  4596
 total energy-change (2. order) : 0.8042767E-01  (-0.2883240E-02)
 number of electron    1199.9999727 magnetization       0.0000015
 augmentation part      -31.6643621 magnetization       0.0053842

  free energy =  -0.182328731548E+04  energy without entropy=  -0.182328731548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1513
    SETDIJ:  cpu time      1.0155: real time      1.0218
    EDDIAG:  cpu time      0.6817: real time      0.6874
  RMM-DIIS:  cpu time      3.3198: real time      3.3491
    ORTHCH:  cpu time      0.1413: real time      0.1425
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4578: real time      5.5025

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.6524930E-01  (-0.6525575E-01)
 number of electron    1199.9999727 magnetization       0.0000013
 augmentation part      -31.6678441 magnetization       0.0014360

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4816
  0.4816

  free energy =  -0.182335256478E+04  energy without entropy=  -0.182335256478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6400: real time      0.6463
  RMM-DIIS:  cpu time      3.4873: real time      3.5171
    ORTHCH:  cpu time      0.1434: real time      0.1446
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5818: real time      5.6263

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1322923E-01  (-0.1224247E-01)
 number of electron    1199.9999727 magnetization       0.0000012
 augmentation part      -31.6689643 magnetization       0.0000114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5728
  0.5728  0.5728

  free energy =  -0.182336579401E+04  energy without entropy=  -0.182336579401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0154: real time      1.0204
    EDDIAG:  cpu time      0.6511: real time      0.6564
  RMM-DIIS:  cpu time      4.0139: real time      4.0459
    ORTHCH:  cpu time      0.1396: real time      0.1406
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1542: real time      0.1552
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.1274: real time      6.1730

 eigenvalue-minimisations  :  3023
 total energy-change (2. order) :-0.1785506E-02  (-0.1711452E-02)
 number of electron    1199.9999727 magnetization       0.0000011
 augmentation part      -31.6701538 magnetization      -0.0003198

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.6779  0.6779  0.4425

  free energy =  -0.182336757951E+04  energy without entropy=  -0.182336757951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1512
    SETDIJ:  cpu time      1.0179: real time      1.0246
    EDDIAG:  cpu time      0.7981: real time      0.8041
  RMM-DIIS:  cpu time      2.6499: real time      2.6718
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1470: real time      0.1480
    MIXING:  cpu time      0.0025: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      4.9028: real time      5.0991

 eigenvalue-minimisations  :  2564
 total energy-change (2. order) :-0.2301449E-03  (-0.2251080E-03)
 number of electron    1199.9999727 magnetization       0.0000010
 augmentation part      -31.6707199 magnetization      -0.0002784

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.8616  0.8616  0.4814  0.4814

  free energy =  -0.182336780966E+04  energy without entropy=  -0.182336780966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7129: real time      0.7204
    SETDIJ:  cpu time      1.0142: real time      1.0195
    EDDIAG:  cpu time      0.6536: real time      0.6591
  RMM-DIIS:  cpu time      2.2791: real time      2.2983
    ORTHCH:  cpu time      0.1417: real time      0.1427
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.8022: real time      4.8407

 eigenvalue-minimisations  :  2113
 total energy-change (2. order) :-0.4158456E-04  (-0.3919983E-04)
 number of electron    1199.9999727 magnetization       0.0000010
 augmentation part      -31.6707199 magnetization      -0.0002784

  free energy =  -0.182336785124E+04  energy without entropy=  -0.182336785124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7385: real time      1.7520
    FORCOR:  cpu time      1.1997: real time      1.2056
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36785124 eV

  energy  without entropy=    -1823.36785124  energy(sigma->0) =    -1823.36785124
 
 d Force =-0.4117206E-06[-0.461E-06,-0.363E-06]  d Energy = 0.1383669E-04-0.142E-04
 d Force =-0.1861834E-03[-0.187E-03,-0.186E-03]  d Ewald  =-0.1861830E-03-0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2196: real time      1.2282


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003795    0.001363
  FORCE total and by dimension    0.023609    0.003658
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367851  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.958
    WAVPRE:  cpu time      0.4285: real time      0.4943
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135680.41 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6376: real time      0.6425
     LOOP+:  cpu time     40.6082: real time     41.1497


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1497
    SETDIJ:  cpu time      1.0185: real time      1.0235
     EDDAV:  cpu time      6.8644: real time      6.9220
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1485: real time      0.1495
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      8.1844: real time      8.2495

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.4205227E-01  (-0.2134261E-02)
 number of electron    1199.9999727 magnetization      -0.0000015
 augmentation part      -31.6658587 magnetization       0.0054955

  free energy =  -0.182332575739E+04  energy without entropy=  -0.182332575739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1856: real time      0.1870
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6513: real time      0.6569
  RMM-DIIS:  cpu time      3.3011: real time      3.3309
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4406: real time      5.4841

 eigenvalue-minimisations  :  3314
 total energy-change (2. order) :-0.3509631E-01  (-0.3509528E-01)
 number of electron    1199.9999727 magnetization      -0.0000013
 augmentation part      -31.6690513 magnetization       0.0018823

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5364
  0.5364

  free energy =  -0.182336085371E+04  energy without entropy=  -0.182336085371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0136: real time      1.0189
    EDDIAG:  cpu time      0.6410: real time      0.6467
  RMM-DIIS:  cpu time      3.4666: real time      3.4971
    ORTHCH:  cpu time      0.1389: real time      0.1402
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5565: real time      5.6016

 eigenvalue-minimisations  :  3437
 total energy-change (2. order) :-0.6187756E-02  (-0.5469949E-02)
 number of electron    1199.9999727 magnetization      -0.0000011
 augmentation part      -31.6704583 magnetization       0.0002777

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110  0.6110

  free energy =  -0.182336704146E+04  energy without entropy=  -0.182336704146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1615: real time      0.1637
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      2.7514: real time      2.7745
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8589: real time      4.8967

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.6904382E-03  (-0.5957902E-03)
 number of electron    1199.9999727 magnetization      -0.0000009
 augmentation part      -31.6711634 magnetization       0.0000162

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  0.8674  0.8674  0.5692

  free energy =  -0.182336773190E+04  energy without entropy=  -0.182336773190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      2.4161: real time      2.4369
    ORTHCH:  cpu time      0.1566: real time      0.1578
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.3762: real time      4.4099

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1021965E-03  (-0.9566563E-04)
 number of electron    1199.9999727 magnetization      -0.0000009
 augmentation part      -31.6711634 magnetization       0.0000162

  free energy =  -0.182336783410E+04  energy without entropy=  -0.182336783410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7367: real time      1.7539
    FORCOR:  cpu time      1.2446: real time      1.2508
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783410 eV

  energy  without entropy=    -1823.36783410  energy(sigma->0) =    -1823.36783410
 
 d Force =-0.4279251E-06[-0.492E-06,-0.364E-06]  d Energy =-0.1714629E-04 0.167E-04
 d Force =-0.1529099E-03[-0.153E-03,-0.152E-03]  d Ewald  =-0.1529099E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2138: real time      1.2203


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003855    0.001382
  FORCE total and by dimension    0.023941    0.003783
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.903 BETA=-0.904
    WAVPRE:  cpu time      0.4338: real time      0.4911
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135682.64 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6354: real time      0.6419
     LOOP+:  cpu time     33.9872: real time     34.3363


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1483
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      6.7922: real time      6.8504
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1516: real time      0.1526
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.1109: real time      8.1769

 eigenvalue-minimisations  :  4470
 total energy-change (2. order) : 0.4069214E-01  (-0.3719329E-02)
 number of electron    1199.9999727 magnetization      -0.0000019
 augmentation part      -31.6688267 magnetization       0.0043483

  free energy =  -0.182332703976E+04  energy without entropy=  -0.182332703976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6519: real time      0.6574
  RMM-DIIS:  cpu time      3.2720: real time      3.3003
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3733: real time      5.4151

 eigenvalue-minimisations  :  3274
 total energy-change (2. order) :-0.3242508E-01  (-0.3242686E-01)
 number of electron    1199.9999727 magnetization      -0.0000016
 augmentation part      -31.6695555 magnetization       0.0012061

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5623
  0.5623

  free energy =  -0.182335946483E+04  energy without entropy=  -0.182335946483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      3.2737: real time      3.3025
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3638: real time      5.4063

 eigenvalue-minimisations  :  3321
 total energy-change (2. order) :-0.7297315E-02  (-0.6825163E-02)
 number of electron    1199.9999727 magnetization      -0.0000014
 augmentation part      -31.6703459 magnetization      -0.0001329

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6003  0.6003

  free energy =  -0.182336676215E+04  energy without entropy=  -0.182336676215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1662: real time      0.1701
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.6941: real time      2.7174
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.8008: real time      4.8405

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.9649541E-03  (-0.9135197E-03)
 number of electron    1199.9999727 magnetization      -0.0000012
 augmentation part      -31.6709102 magnetization      -0.0002760

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7370
  0.8298  0.8298  0.5514

  free energy =  -0.182336772710E+04  energy without entropy=  -0.182336772710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1408: real time      0.1881
    SETDIJ:  cpu time      1.0208: real time      1.0263
    EDDIAG:  cpu time      0.6501: real time      0.6554
  RMM-DIIS:  cpu time      2.4580: real time      2.4840
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4084: real time      4.4935

 eigenvalue-minimisations  :  2289
 total energy-change (2. order) :-0.1140750E-03  (-0.1109664E-03)
 number of electron    1199.9999727 magnetization      -0.0000012
 augmentation part      -31.6709102 magnetization      -0.0002760

  free energy =  -0.182336784118E+04  energy without entropy=  -0.182336784118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7375: real time      1.7514
    FORCOR:  cpu time      1.2005: real time      1.2064
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784118 eV

  energy  without entropy=    -1823.36784118  energy(sigma->0) =    -1823.36784118
 
 d Force =-0.4980130E-06[-0.599E-06,-0.397E-06]  d Energy = 0.7080751E-05-0.758E-05
 d Force =-0.1186175E-03[-0.119E-03,-0.118E-03]  d Ewald  =-0.1186177E-03 0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003996    0.001402
  FORCE total and by dimension    0.024283    0.003885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367841  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.904 BETA=-0.907
    WAVPRE:  cpu time      0.4449: real time      0.5003
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135678.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6344: real time      0.6397
     LOOP+:  cpu time     33.5884: real time     33.9720


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1511
    SETDIJ:  cpu time      1.0147: real time      1.0196
     EDDAV:  cpu time      7.4327: real time      7.4945
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1513: real time      0.1524
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.7523: real time      8.8216

 eigenvalue-minimisations  :  4854
 total energy-change (2. order) : 0.2108659E+00  (-0.7197992E-01)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6548602 magnetization       0.0166042

  free energy =  -0.182315686116E+04  energy without entropy=  -0.182315686116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1720: real time      0.1733
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6579: real time      0.6634
  RMM-DIIS:  cpu time      3.3204: real time      3.3487
    ORTHCH:  cpu time      0.1454: real time      0.1469
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4597: real time      5.5021

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1703812E+00  (-0.1703964E+00)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6644059 magnetization       0.0046479

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4794
  0.4794

  free energy =  -0.182332724231E+04  energy without entropy=  -0.182332724231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1594: real time      0.1617
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6445: real time      0.6501
  RMM-DIIS:  cpu time      3.5035: real time      3.5347
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1849: real time      0.1880
    MIXING:  cpu time      0.0056: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      5.6507: real time      5.7002

 eigenvalue-minimisations  :  3593
 total energy-change (2. order) :-0.3667952E-01  (-0.3198158E-01)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6683474 magnetization       0.0006254

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  0.5717  0.5717

  free energy =  -0.182336392183E+04  energy without entropy=  -0.182336392183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0184: real time      1.0252
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      3.1137: real time      3.1427
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2062: real time      5.2506

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.3404078E-02  (-0.3049924E-02)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6701830 magnetization      -0.0002984

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6874  0.6874  0.4571

  free energy =  -0.182336732591E+04  energy without entropy=  -0.182336732591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6389: real time      0.6446
  RMM-DIIS:  cpu time      2.7452: real time      2.7692
    ORTHCH:  cpu time      0.1617: real time      0.1636
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1591: real time      0.1602
    MIXING:  cpu time      0.0070: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time      4.8766: real time      4.9157

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4413545E-03  (-0.4176555E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6707216 magnetization      -0.0003234

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.8486  0.8486  0.4861  0.4861

  free energy =  -0.182336776726E+04  energy without entropy=  -0.182336776726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5647: real time      0.5675
    SETDIJ:  cpu time      1.2396: real time      1.2458
    EDDIAG:  cpu time      0.7690: real time      0.7750
  RMM-DIIS:  cpu time      2.4244: real time      2.4476
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.1371: real time      5.1763

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.7158323E-04  (-0.6610583E-04)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6707216 magnetization      -0.0003234

  free energy =  -0.182336783884E+04  energy without entropy=  -0.182336783884E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1431: real time      0.1440
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      1.7280: real time      1.7414
    FORCOR:  cpu time      1.2011: real time      1.2071
    FORHAR:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783884 eV

  energy  without entropy=    -1823.36783884  energy(sigma->0) =    -1823.36783884
 
 d Force =-0.6296571E-06[-0.757E-06,-0.503E-06]  d Energy =-0.2332221E-05 0.170E-05
 d Force =-0.8378666E-04[-0.843E-04,-0.833E-04]  d Ewald  =-0.8378695E-04 0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2105: real time      1.2170


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004594    0.001522
  FORCE total and by dimension    0.026368    0.004358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367839  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.939
    WAVPRE:  cpu time     12.5831: real time     13.0077
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7208: real time      0.7264
     LOOP+:  cpu time     52.8321: real time     53.5980


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1511: real time      0.1526
    SETDIJ:  cpu time      1.0186: real time      1.0237
     EDDAV:  cpu time      6.2044: real time      6.2568
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1580: real time      0.1590
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.5369: real time      7.5969

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) : 0.3689913E-01  (-0.6498931E-03)
 number of electron    1199.9999728 magnetization       0.0000013
 augmentation part      -31.6723619 magnetization      -0.0000482

  free energy =  -0.182333086813E+04  energy without entropy=  -0.182333086813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6508: real time      0.6563
  RMM-DIIS:  cpu time      3.3327: real time      3.3614
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4339: real time      5.4759

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.2930655E-01  (-0.2929742E-01)
 number of electron    1199.9999728 magnetization       0.0000011
 augmentation part      -31.6702136 magnetization       0.0007923

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6045
  0.6045

  free energy =  -0.182336017468E+04  energy without entropy=  -0.182336017468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6720: real time      0.6774
  RMM-DIIS:  cpu time      3.4999: real time      3.5303
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6229: real time      5.6668

 eigenvalue-minimisations  :  3566
 total energy-change (2. order) :-0.6772211E-02  (-0.6519731E-02)
 number of electron    1199.9999728 magnetization       0.0000009
 augmentation part      -31.6691163 magnetization       0.0005247

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6764
  0.6764  0.6764

  free energy =  -0.182336694689E+04  energy without entropy=  -0.182336694689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2364: real time      0.2379
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6452: real time      0.6506
  RMM-DIIS:  cpu time      3.0085: real time      3.0340
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1474: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1927: real time      5.2320

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) :-0.7807021E-03  (-0.7578149E-03)
 number of electron    1199.9999728 magnetization       0.0000006
 augmentation part      -31.6704544 magnetization       0.0003324

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8840
  1.1750  0.8484  0.6285

  free energy =  -0.182336772760E+04  energy without entropy=  -0.182336772760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1829
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      2.5519: real time      2.5772
    ORTHCH:  cpu time      0.1391: real time      0.1401
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4951: real time      4.5661

 eigenvalue-minimisations  :  2481
 total energy-change (2. order) :-0.1067955E-03  (-0.1051918E-03)
 number of electron    1199.9999728 magnetization       0.0000006
 augmentation part      -31.6704544 magnetization       0.0003324

  free energy =  -0.182336783439E+04  energy without entropy=  -0.182336783439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1422
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7880: real time      1.8076
    FORCOR:  cpu time      1.2027: real time      1.2086
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783439 eV

  energy  without entropy=    -1823.36783439  energy(sigma->0) =    -1823.36783439
 
 d Force =-0.7190925E-06[-0.795E-06,-0.643E-06]  d Energy =-0.4452479E-05 0.373E-05
 d Force =-0.4649319E-04[-0.470E-04,-0.460E-04]  d Ewald  =-0.4649269E-04-0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004664    0.001529
  FORCE total and by dimension    0.026484    0.004475
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.838 BETA=-0.841
    WAVPRE:  cpu time      0.4271: real time      0.5283
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.48 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6351: real time      0.6407
     LOOP+:  cpu time     33.8464: real time     34.2482


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1483
    SETDIJ:  cpu time      1.0188: real time      1.0238
     EDDAV:  cpu time      6.1109: real time      6.1632
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1536: real time      0.1545
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      7.4356: real time      7.4954

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1565771E-01  (-0.4326396E-03)
 number of electron    1199.9999728 magnetization       0.0000006
 augmentation part      -31.6735792 magnetization       0.0007544

  free energy =  -0.182335206989E+04  energy without entropy=  -0.182335206989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0137: real time      1.0189
    EDDIAG:  cpu time      0.6510: real time      0.6566
  RMM-DIIS:  cpu time      3.1753: real time      3.2024
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1460: real time      0.1471
    MIXING:  cpu time      0.0025: real time      0.0134
    --------------------------------------------
      LOOP:  cpu time      5.2740: real time      5.3261

 eigenvalue-minimisations  :  3226
 total energy-change (2. order) :-0.1200030E-01  (-0.1200552E-01)
 number of electron    1199.9999728 magnetization       0.0000005
 augmentation part      -31.6716811 magnetization       0.0012080

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305

  free energy =  -0.182336407019E+04  energy without entropy=  -0.182336407019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1489
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6426: real time      0.6482
  RMM-DIIS:  cpu time      3.2466: real time      3.2759
    ORTHCH:  cpu time      0.1405: real time      0.1420
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3414: real time      5.3852

 eigenvalue-minimisations  :  3266
 total energy-change (2. order) :-0.3431116E-02  (-0.3292744E-02)
 number of electron    1199.9999728 magnetization       0.0000004
 augmentation part      -31.6706493 magnetization       0.0005756

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886  0.6886

  free energy =  -0.182336750131E+04  energy without entropy=  -0.182336750131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0129: real time      1.0181
    EDDIAG:  cpu time      0.6437: real time      0.6493
  RMM-DIIS:  cpu time      2.6542: real time      2.6787
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7446: real time      4.7833

 eigenvalue-minimisations  :  2581
 total energy-change (2. order) :-0.2820397E-03  (-0.2646762E-03)
 number of electron    1199.9999728 magnetization       0.0000003
 augmentation part      -31.6711667 magnetization       0.0002964

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9240
  1.4201  0.7210  0.6308

  free energy =  -0.182336778335E+04  energy without entropy=  -0.182336778335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6483: real time      0.6539
  RMM-DIIS:  cpu time      2.3932: real time      2.4408
    ORTHCH:  cpu time      0.1378: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3435: real time      4.4038

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.6607257E-04  (-0.6545586E-04)
 number of electron    1199.9999728 magnetization       0.0000003
 augmentation part      -31.6711667 magnetization       0.0002964

  free energy =  -0.182336784942E+04  energy without entropy=  -0.182336784942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7266: real time      1.7400
    FORCOR:  cpu time      1.2006: real time      1.2064
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784942 eV

  energy  without entropy=    -1823.36784942  energy(sigma->0) =    -1823.36784942
 
 d Force =-0.7578865E-06[-0.829E-06,-0.687E-06]  d Energy = 0.1502839E-04-0.158E-04
 d Force =-0.9588517E-05[-0.101E-04,-0.906E-05]  d Ewald  =-0.9588031E-05-0.487E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004712    0.001551
  FORCE total and by dimension    0.026864    0.004536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367849  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.908 BETA=-0.910
    WAVPRE:  cpu time      0.4395: real time      0.4905
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.92 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6336: real time      0.6386
     LOOP+:  cpu time     32.6654: real time     33.0080


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1486
    SETDIJ:  cpu time      1.0164: real time      1.0214
     EDDAV:  cpu time      5.2186: real time      5.2606
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1605: real time      0.1615
    MIXING:  cpu time      0.0080: real time      0.0081
    --------------------------------------------
      LOOP:  cpu time      6.5516: real time      6.6013

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1987381E-02  (-0.4851000E-04)
 number of electron    1199.9999728 magnetization      -0.0000006
 augmentation part      -31.6714923 magnetization       0.0003256

  free energy =  -0.182336579597E+04  energy without entropy=  -0.182336579597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1841: real time      0.1854
    SETDIJ:  cpu time      1.0155: real time      1.0208
    EDDIAG:  cpu time      0.6515: real time      0.6571
  RMM-DIIS:  cpu time      3.1433: real time      3.1702
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2825: real time      5.3236

 eigenvalue-minimisations  :  3177
 total energy-change (2. order) :-0.1622273E-02  (-0.1621420E-02)
 number of electron    1199.9999728 magnetization      -0.0000005
 augmentation part      -31.6709897 magnetization       0.0002532

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343

  free energy =  -0.182336741824E+04  energy without entropy=  -0.182336741824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1783: real time      0.1796
    SETDIJ:  cpu time      1.0261: real time      1.0310
    EDDIAG:  cpu time      0.6463: real time      0.6517
  RMM-DIIS:  cpu time      3.0708: real time      3.0972
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2095: real time      5.2495

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.3853907E-03  (-0.3648995E-03)
 number of electron    1199.9999728 magnetization      -0.0000004
 augmentation part      -31.6709174 magnetization       0.0002026

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373  0.6373

  free energy =  -0.182336780363E+04  energy without entropy=  -0.182336780363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1825: real time      0.1849
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6583: real time      0.6639
  RMM-DIIS:  cpu time      2.3750: real time      2.3951
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3674: real time      4.4015

 eigenvalue-minimisations  :  2172
 total energy-change (2. order) :-0.4474836E-04  (-0.4103398E-04)
 number of electron    1199.9999728 magnetization      -0.0000004
 augmentation part      -31.6709174 magnetization       0.0002026

  free energy =  -0.182336784838E+04  energy without entropy=  -0.182336784838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7701: real time      1.7842
    FORCOR:  cpu time      1.1998: real time      1.2057
    FORHAR:  cpu time      0.0622: real time      0.0625
    MIXING:  cpu time      0.0032: real time      0.0032
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784838 eV

  energy  without entropy=    -1823.36784838  energy(sigma->0) =    -1823.36784838
 
 d Force =-0.7611008E-06[-0.803E-06,-0.719E-06]  d Energy =-0.1041597E-05 0.280E-06
 d Force = 0.2660642E-04[ 0.261E-04, 0.271E-04]  d Ewald  = 0.2660614E-04 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004854    0.001566
  FORCE total and by dimension    0.027122    0.004587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367848  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.934
    WAVPRE:  cpu time      0.4367: real time      0.4861
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6366: real time      0.6417
     LOOP+:  cpu time     26.9709: real time     27.2230


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0156: real time      1.0207
     EDDAV:  cpu time      5.1271: real time      5.1698
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1550: real time      0.1562
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.4534: real time      6.5039

 eigenvalue-minimisations  :  3054
 total energy-change (2. order) : 0.1233599E-01  (-0.8234559E-04)
 number of electron    1199.9999728 magnetization      -0.0000008
 augmentation part      -31.6725935 magnetization      -0.0001292

  free energy =  -0.182335546764E+04  energy without entropy=  -0.182335546764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6505: real time      0.6561
  RMM-DIIS:  cpu time      3.1098: real time      3.1360
    ORTHCH:  cpu time      0.1363: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2078: real time      5.2511

 eigenvalue-minimisations  :  3122
 total energy-change (2. order) :-0.9713873E-02  (-0.9715005E-02)
 number of electron    1199.9999728 magnetization      -0.0000007
 augmentation part      -31.6714860 magnetization      -0.0006275

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5129
  0.5129

  free energy =  -0.182336518151E+04  energy without entropy=  -0.182336518151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6533: real time      0.6589
  RMM-DIIS:  cpu time      3.2356: real time      3.2632
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3363: real time      5.3775

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) :-0.2333532E-02  (-0.2282846E-02)
 number of electron    1199.9999728 magnetization      -0.0000006
 augmentation part      -31.6706095 magnetization      -0.0003770

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5266
  0.5266  0.5266

  free energy =  -0.182336751505E+04  energy without entropy=  -0.182336751505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6381: real time      0.6436
  RMM-DIIS:  cpu time      2.5325: real time      2.5536
    ORTHCH:  cpu time      0.1384: real time      0.1393
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.6194: real time      4.6541

 eigenvalue-minimisations  :  2393
 total energy-change (2. order) :-0.2825983E-03  (-0.2776326E-03)
 number of electron    1199.9999728 magnetization      -0.0000006
 augmentation part      -31.6709608 magnetization      -0.0002765

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6832  0.6832  0.4446

  free energy =  -0.182336779764E+04  energy without entropy=  -0.182336779764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1834: real time      0.1877
    SETDIJ:  cpu time      1.0167: real time      1.0233
    EDDIAG:  cpu time      0.6740: real time      0.6795
  RMM-DIIS:  cpu time      2.2618: real time      2.2815
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.2753: real time      4.3124

 eigenvalue-minimisations  :  2002
 total energy-change (2. order) :-0.4861441E-04  (-0.4808956E-04)
 number of electron    1199.9999728 magnetization      -0.0000006
 augmentation part      -31.6709608 magnetization      -0.0002765

  free energy =  -0.182336784626E+04  energy without entropy=  -0.182336784626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7305: real time      1.7441
    FORCOR:  cpu time      1.2006: real time      1.2075
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784626 eV

  energy  without entropy=    -1823.36784626  energy(sigma->0) =    -1823.36784626
 
 d Force =-0.7579363E-06[-0.824E-06,-0.692E-06]  d Energy =-0.2121138E-05 0.136E-05
 d Force = 0.6266068E-04[ 0.621E-04, 0.632E-04]  d Ewald  = 0.6266064E-04 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004920    0.001580
  FORCE total and by dimension    0.027366    0.004645
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367846  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.951
    WAVPRE:  cpu time      0.4290: real time      0.4822
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135676.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6366: real time      0.6418
     LOOP+:  cpu time     31.4023: real time     31.7122


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1508
    SETDIJ:  cpu time      1.0163: real time      1.0213
     EDDAV:  cpu time      5.2856: real time      5.3299
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6001: real time      6.6519

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.2350286E-02  (-0.8861711E-04)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6718493 magnetization      -0.0003216

  free energy =  -0.182336544736E+04  energy without entropy=  -0.182336544736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1490
    SETDIJ:  cpu time      1.0146: real time      1.0198
    EDDIAG:  cpu time      0.7374: real time      0.7433
  RMM-DIIS:  cpu time      3.0005: real time      3.0264
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1884: real time      5.2283

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1769729E-02  (-0.1769718E-02)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6716055 magnetization      -0.0003400

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5809
  0.5809

  free energy =  -0.182336721709E+04  energy without entropy=  -0.182336721709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1577
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6555: real time      0.6610
  RMM-DIIS:  cpu time      3.0018: real time      3.0273
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1144: real time      5.1539

 eigenvalue-minimisations  :  2934
 total energy-change (2. order) :-0.5655816E-03  (-0.5445015E-03)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6712649 magnetization      -0.0001295

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5716
  0.5716  0.5716

  free energy =  -0.182336778267E+04  energy without entropy=  -0.182336778267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1864: real time      0.1877
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6429: real time      0.6486
  RMM-DIIS:  cpu time      2.3582: real time      2.3798
    ORTHCH:  cpu time      0.1392: real time      0.1402
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3428: real time      4.3774

 eigenvalue-minimisations  :  2115
 total energy-change (2. order) :-0.6008078E-04  (-0.5575867E-04)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6712649 magnetization      -0.0001295

  free energy =  -0.182336784275E+04  energy without entropy=  -0.182336784275E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1424
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7246: real time      1.7387
    FORCOR:  cpu time      1.2265: real time      1.2352
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784275 eV

  energy  without entropy=    -1823.36784275  energy(sigma->0) =    -1823.36784275
 
 d Force =-0.7706541E-06[-0.830E-06,-0.712E-06]  d Energy =-0.3509260E-05 0.274E-05
 d Force = 0.9696322E-04[ 0.964E-04, 0.975E-04]  d Ewald  = 0.9696298E-04 0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004904    0.001590
  FORCE total and by dimension    0.027544    0.004694
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367843  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.968
    WAVPRE:  cpu time      0.4379: real time      0.4934
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135676.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6334: real time      0.6384
     LOOP+:  cpu time     26.7950: real time     27.0588


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1501
    SETDIJ:  cpu time      1.0182: real time      1.0232
     EDDAV:  cpu time      6.6597: real time      6.7326
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1507: real time      0.1517
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      7.9823: real time      8.0628

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1715293E-01  (-0.5205007E-03)
 number of electron    1199.9999728 magnetization       0.0000005
 augmentation part      -31.6706266 magnetization       0.0018353

  free energy =  -0.182335062974E+04  energy without entropy=  -0.182335062974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1492
    SETDIJ:  cpu time      1.0125: real time      1.0196
    EDDIAG:  cpu time      0.6512: real time      0.6567
  RMM-DIIS:  cpu time      3.1895: real time      3.2171
    ORTHCH:  cpu time      0.1354: real time      0.1446
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2862: real time      5.3379

 eigenvalue-minimisations  :  3178
 total energy-change (2. order) :-0.1374975E-01  (-0.1374969E-01)
 number of electron    1199.9999728 magnetization       0.0000005
 augmentation part      -31.6708860 magnetization       0.0003504

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5148
  0.5148

  free energy =  -0.182336437949E+04  energy without entropy=  -0.182336437949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1509
    SETDIJ:  cpu time      1.0147: real time      1.0199
    EDDIAG:  cpu time      0.6490: real time      0.6546
  RMM-DIIS:  cpu time      3.2507: real time      3.2794
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.3523: real time      5.3951

 eigenvalue-minimisations  :  3267
 total energy-change (2. order) :-0.3005805E-02  (-0.2777524E-02)
 number of electron    1199.9999728 magnetization       0.0000004
 augmentation part      -31.6707304 magnetization       0.0000242

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5554
  0.5554  0.5554

  free energy =  -0.182336738530E+04  energy without entropy=  -0.182336738530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6429: real time      0.6484
  RMM-DIIS:  cpu time      2.5294: real time      2.5512
    ORTHCH:  cpu time      0.1445: real time      0.1457
       DOS:  cpu time      0.0165: real time      0.0165
    CHARGE:  cpu time      0.1456: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6422: real time      4.6786

 eigenvalue-minimisations  :  2390
 total energy-change (2. order) :-0.3799049E-03  (-0.3401297E-03)
 number of electron    1199.9999728 magnetization       0.0000004
 augmentation part      -31.6711131 magnetization      -0.0000238

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.7110  0.7110  0.4694

  free energy =  -0.182336776520E+04  energy without entropy=  -0.182336776520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0142: real time      1.0195
    EDDIAG:  cpu time      0.6437: real time      0.6491
  RMM-DIIS:  cpu time      2.3064: real time      2.3328
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2503: real time      4.2897

 eigenvalue-minimisations  :  2036
 total energy-change (2. order) :-0.7446216E-04  (-0.7072407E-04)
 number of electron    1199.9999728 magnetization       0.0000004
 augmentation part      -31.6711131 magnetization      -0.0000238

  free energy =  -0.182336783967E+04  energy without entropy=  -0.182336783967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7256: real time      1.7389
    FORCOR:  cpu time      1.2011: real time      1.2075
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783967 eV

  energy  without entropy=    -1823.36783967  energy(sigma->0) =    -1823.36783967
 
 d Force =-0.7843479E-06[-0.852E-06,-0.716E-06]  d Energy =-0.3083158E-05 0.230E-05
 d Force = 0.1302447E-03[ 0.130E-03, 0.131E-03]  d Ewald  = 0.1302448E-03-0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2165


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004991    0.001609
  FORCE total and by dimension    0.027868    0.004742
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.980
    WAVPRE:  cpu time      0.4342: real time      0.4888
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135676.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6340: real time      0.6391
     LOOP+:  cpu time     33.0239: real time     33.3789


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0185: real time      1.0234
     EDDAV:  cpu time      5.1925: real time      5.2347
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1559: real time      0.1568
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.5187: real time      6.5684

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.1407621E-02  (-0.1007183E-03)
 number of electron    1199.9999728 magnetization       0.0000007
 augmentation part      -31.6718175 magnetization      -0.0000549

  free energy =  -0.182336635758E+04  energy without entropy=  -0.182336635758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1573
    SETDIJ:  cpu time      1.0278: real time      1.0328
    EDDIAG:  cpu time      0.6815: real time      0.6870
  RMM-DIIS:  cpu time      3.0463: real time      3.0726
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1991: real time      5.2394

 eigenvalue-minimisations  :  3101
 total energy-change (2. order) :-0.1117527E-02  (-0.1116372E-02)
 number of electron    1199.9999728 magnetization       0.0000006
 augmentation part      -31.6714957 magnetization      -0.0001455

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.182336747511E+04  energy without entropy=  -0.182336747511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6443: real time      0.6498
  RMM-DIIS:  cpu time      3.0119: real time      3.0396
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1045: real time      5.1458

 eigenvalue-minimisations  :  2899
 total energy-change (2. order) :-0.3371848E-03  (-0.3252111E-03)
 number of electron    1199.9999728 magnetization       0.0000005
 augmentation part      -31.6713018 magnetization      -0.0000471

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126  0.7126

  free energy =  -0.182336781229E+04  energy without entropy=  -0.182336781229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1693: real time      0.1705
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6382: real time      0.6438
  RMM-DIIS:  cpu time      2.3019: real time      2.3217
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2624: real time      4.2950

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.3502879E-04  (-0.3289569E-04)
 number of electron    1199.9999728 magnetization       0.0000005
 augmentation part      -31.6713018 magnetization      -0.0000471

  free energy =  -0.182336784732E+04  energy without entropy=  -0.182336784732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0493: real time      0.0496
    FORNL :  cpu time      1.7506: real time      1.7873
    FORCOR:  cpu time      1.1995: real time      1.2054
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784732 eV

  energy  without entropy=    -1823.36784732  energy(sigma->0) =    -1823.36784732
 
 d Force =-0.7904894E-06[-0.846E-06,-0.735E-06]  d Energy = 0.7656694E-05-0.845E-05
 d Force = 0.1617496E-03[ 0.161E-03, 0.162E-03]  d Ewald  = 0.1617496E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2109: real time      1.2175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004990    0.001605
  FORCE total and by dimension    0.027795    0.004729
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367847  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367786 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.958
    WAVPRE:  cpu time      0.4407: real time      0.4961
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135676.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6331: real time      0.6385
     LOOP+:  cpu time     26.6382: real time     26.9210


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1488
    SETDIJ:  cpu time      1.0171: real time      1.0220
     EDDAV:  cpu time      5.1479: real time      5.1908
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1549: real time      0.1559
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4713: real time      6.5215

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.1149515E-01  (-0.7057325E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6723454 magnetization      -0.0000930

  free energy =  -0.182335631714E+04  energy without entropy=  -0.182335631714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6537: real time      0.6592
  RMM-DIIS:  cpu time      3.1329: real time      3.1596
    ORTHCH:  cpu time      0.1408: real time      0.1418
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2404: real time      5.2810

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) :-0.8948679E-02  (-0.8948007E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6716046 magnetization      -0.0003421

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5551
  0.5551

  free energy =  -0.182336526582E+04  energy without entropy=  -0.182336526582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0144: real time      1.0192
    EDDIAG:  cpu time      0.6406: real time      0.6462
  RMM-DIIS:  cpu time      3.2781: real time      3.3065
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3687: real time      5.4109

 eigenvalue-minimisations  :  3227
 total energy-change (2. order) :-0.2272843E-02  (-0.2200640E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6707877 magnetization      -0.0002954

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5609
  0.5609  0.5609

  free energy =  -0.182336753866E+04  energy without entropy=  -0.182336753866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1525
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6426: real time      0.6485
  RMM-DIIS:  cpu time      2.6274: real time      2.6499
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7212: real time      4.7580

 eigenvalue-minimisations  :  2462
 total energy-change (2. order) :-0.2485016E-03  (-0.2373925E-03)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6710779 magnetization      -0.0001774

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.7476  0.7476  0.4982

  free energy =  -0.182336778717E+04  energy without entropy=  -0.182336778717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0146: real time      1.0202
    EDDIAG:  cpu time      0.6429: real time      0.6485
  RMM-DIIS:  cpu time      2.2721: real time      2.2915
    ORTHCH:  cpu time      0.1417: real time      0.1428
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2187: real time      4.2516

 eigenvalue-minimisations  :  2047
 total energy-change (2. order) :-0.5395708E-04  (-0.5307761E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6710779 magnetization      -0.0001774

  free energy =  -0.182336784112E+04  energy without entropy=  -0.182336784112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1807: real time      0.1818
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7865: real time      1.8003
    FORCOR:  cpu time      1.2004: real time      1.2068
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784112 eV

  energy  without entropy=    -1823.36784112  energy(sigma->0) =    -1823.36784112
 
 d Force =-0.7987793E-06[-0.867E-06,-0.731E-06]  d Energy =-0.6199909E-05 0.540E-05
 d Force = 0.1906569E-03[ 0.190E-03, 0.191E-03]  d Ewald  = 0.1906569E-03 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004984    0.001603
  FORCE total and by dimension    0.027763    0.004702
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367841  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.949
    WAVPRE:  cpu time      0.4269: real time      0.4887
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135676.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6364: real time      0.6416
     LOOP+:  cpu time     31.6224: real time     31.9320


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0160: real time      1.0210
     EDDAV:  cpu time      7.4099: real time      7.4716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2004: real time      0.2016
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      8.7789: real time      8.8483

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.6228297E-01  (-0.3904011E-02)
 number of electron    1199.9999728 magnetization      -0.0000006
 augmentation part      -31.6689698 magnetization       0.0027588

  free energy =  -0.182330550420E+04  energy without entropy=  -0.182330550420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0160: real time      1.0209
    EDDIAG:  cpu time      0.6494: real time      0.6550
  RMM-DIIS:  cpu time      3.2967: real time      3.3245
    ORTHCH:  cpu time      0.1439: real time      0.1451
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4046: real time      5.4461

 eigenvalue-minimisations  :  3322
 total energy-change (2. order) :-0.5176622E-01  (-0.5177221E-01)
 number of electron    1199.9999728 magnetization      -0.0000005
 augmentation part      -31.6695679 magnetization      -0.0006489

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4689
  0.4689

  free energy =  -0.182335727041E+04  energy without entropy=  -0.182335727041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0156: real time      1.0205
    EDDIAG:  cpu time      0.6426: real time      0.6480
  RMM-DIIS:  cpu time      3.4211: real time      3.4514
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5143: real time      5.5582

 eigenvalue-minimisations  :  3475
 total energy-change (2. order) :-0.8927512E-02  (-0.8157938E-02)
 number of electron    1199.9999728 magnetization      -0.0000005
 augmentation part      -31.6692591 magnetization      -0.0011856

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  0.5566  0.5566

  free energy =  -0.182336619793E+04  energy without entropy=  -0.182336619793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1757: real time      0.1770
    SETDIJ:  cpu time      1.0274: real time      1.0330
    EDDIAG:  cpu time      0.6662: real time      0.6717
  RMM-DIIS:  cpu time      2.9873: real time      3.0129
    ORTHCH:  cpu time      0.1403: real time      0.1415
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1471: real time      5.1875

 eigenvalue-minimisations  :  2869
 total energy-change (2. order) :-0.1480463E-02  (-0.1418433E-02)
 number of electron    1199.9999728 magnetization      -0.0000004
 augmentation part      -31.6699128 magnetization      -0.0008073

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5870
  0.6639  0.6639  0.4331

  free energy =  -0.182336767839E+04  energy without entropy=  -0.182336767839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1609
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6466: real time      0.6522
  RMM-DIIS:  cpu time      2.4970: real time      2.5181
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4538: real time      4.4898

 eigenvalue-minimisations  :  2334
 total energy-change (2. order) :-0.1396997E-03  (-0.1353350E-03)
 number of electron    1199.9999728 magnetization      -0.0000004
 augmentation part      -31.6699128 magnetization      -0.0008073

  free energy =  -0.182336781809E+04  energy without entropy=  -0.182336781809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1430
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7323: real time      1.7459
    FORCOR:  cpu time      1.3050: real time      1.3114
    FORHAR:  cpu time      0.0632: real time      0.0635
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781809 eV

  energy  without entropy=    -1823.36781809  energy(sigma->0) =    -1823.36781809
 
 d Force =-0.7742502E-06[-0.797E-06,-0.752E-06]  d Energy =-0.2303433E-04 0.223E-04
 d Force = 0.2174329E-03[ 0.217E-03, 0.218E-03]  d Ewald  = 0.2174331E-03-0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.9774: real time      1.9869


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005044    0.001611
  FORCE total and by dimension    0.027904    0.004758
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.971
    WAVPRE:  cpu time      0.4799: real time      0.5436
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6359: real time      0.6410
     LOOP+:  cpu time     35.7360: real time     36.0732


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0172: real time      1.0226
     EDDAV:  cpu time      9.0959: real time      9.1623
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1519: real time      0.1529
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time     10.4182: real time     10.4925

 eigenvalue-minimisations  :  4854
 total energy-change (2. order) : 0.1258691E+00  (-0.2857559E-01)
 number of electron    1199.9999728 magnetization      -0.0000005
 augmentation part      -31.6635065 magnetization       0.0070010

  free energy =  -0.182324180927E+04  energy without entropy=  -0.182324180927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6506: real time      0.6562
  RMM-DIIS:  cpu time      3.3517: real time      3.3803
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4542: real time      5.4968

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.1032793E+00  (-0.1032816E+00)
 number of electron    1199.9999728 magnetization      -0.0000004
 augmentation part      -31.6682992 magnetization       0.0004639

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4952
  0.4952

  free energy =  -0.182334508859E+04  energy without entropy=  -0.182334508859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6393: real time      0.6447
  RMM-DIIS:  cpu time      3.6037: real time      3.6459
    ORTHCH:  cpu time      0.1391: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6918: real time      5.7474

 eigenvalue-minimisations  :  3667
 total energy-change (2. order) :-0.1953076E-01  (-0.1729120E-01)
 number of electron    1199.9999728 magnetization      -0.0000004
 augmentation part      -31.6693232 magnetization      -0.0012992

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5621
  0.5621  0.5621

  free energy =  -0.182336461935E+04  energy without entropy=  -0.182336461935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.6427: real time      0.6483
  RMM-DIIS:  cpu time      3.1059: real time      3.1325
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1989: real time      5.2391

 eigenvalue-minimisations  :  3130
 total energy-change (2. order) :-0.2782648E-02  (-0.2565612E-02)
 number of electron    1199.9999728 magnetization      -0.0000003
 augmentation part      -31.6700197 magnetization      -0.0010317

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.7547  0.7547  0.4851

  free energy =  -0.182336740200E+04  energy without entropy=  -0.182336740200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1622
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6375: real time      0.6429
  RMM-DIIS:  cpu time      2.8025: real time      2.8256
    ORTHCH:  cpu time      0.1374: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8972: real time      4.9372

 eigenvalue-minimisations  :  2644
 total energy-change (2. order) :-0.3651672E-03  (-0.3502786E-03)
 number of electron    1199.9999728 magnetization      -0.0000003
 augmentation part      -31.6707849 magnetization      -0.0006632

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8282
  1.0966  1.0966  0.5597  0.5597

  free energy =  -0.182336776717E+04  energy without entropy=  -0.182336776717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6416: real time      0.6470
  RMM-DIIS:  cpu time      2.4015: real time      2.4218
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3440: real time      4.3768

 eigenvalue-minimisations  :  2293
 total energy-change (2. order) :-0.6862676E-04  (-0.6544756E-04)
 number of electron    1199.9999728 magnetization      -0.0000003
 augmentation part      -31.6707849 magnetization      -0.0006632

  free energy =  -0.182336783579E+04  energy without entropy=  -0.182336783579E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
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  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0483: real time      0.0484
    FORNL :  cpu time      1.7334: real time      1.7520
    FORCOR:  cpu time      1.2004: real time      1.2060
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783579 eV

  energy  without entropy=    -1823.36783579  energy(sigma->0) =    -1823.36783579
 
 d Force =-0.7556798E-06[-0.834E-06,-0.677E-06]  d Energy = 0.1770564E-04-0.185E-04
 d Force = 0.2421705E-03[ 0.242E-03, 0.243E-03]  d Ewald  = 0.2421701E-03 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004948    0.001596
  FORCE total and by dimension    0.027639    0.004725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367836  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.869 BETA=-0.871
    WAVPRE:  cpu time     12.5818: real time     13.0894
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.23 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6332: real time      0.6383
     LOOP+:  cpu time     53.6677: real time     54.5197


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0193: real time      1.0240
     EDDAV:  cpu time      7.6391: real time      7.7022
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      8.9610: real time      9.0313

 eigenvalue-minimisations  :  4956
 total energy-change (2. order) : 0.2906093E+00  (-0.1700686E+00)
 number of electron    1199.9999728 magnetization       0.0000004
 augmentation part      -31.6616401 magnetization      -0.0119763

  free energy =  -0.182307715787E+04  energy without entropy=  -0.182307715787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1714: real time      0.1728
    SETDIJ:  cpu time      1.0178: real time      1.0224
    EDDIAG:  cpu time      0.6507: real time      0.6560
  RMM-DIIS:  cpu time      3.3976: real time      3.4265
    ORTHCH:  cpu time      0.1374: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5248: real time      5.5671

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.2317336E+00  (-0.2318292E+00)
 number of electron    1199.9999728 magnetization       0.0000003
 augmentation part      -31.6656997 magnetization      -0.0018284

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4887
  0.4887

  free energy =  -0.182330889149E+04  energy without entropy=  -0.182330889149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.6431: real time      0.6486
  RMM-DIIS:  cpu time      3.6905: real time      3.7217
    ORTHCH:  cpu time      0.1848: real time      0.1861
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.1555: real time      0.1565
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8427: real time      5.8878

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.5351936E-01  (-0.4638154E-01)
 number of electron    1199.9999728 magnetization       0.0000003
 augmentation part      -31.6663197 magnetization       0.0004326

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5777
  0.5777  0.5777

  free energy =  -0.182336241086E+04  energy without entropy=  -0.182336241086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1756: real time      0.1769
    SETDIJ:  cpu time      1.0156: real time      1.0203
    EDDIAG:  cpu time      0.6452: real time      0.6506
  RMM-DIIS:  cpu time      3.2882: real time      3.3166
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.4118: real time      5.4535

 eigenvalue-minimisations  :  3319
 total energy-change (2. order) :-0.4684175E-02  (-0.4115605E-02)
 number of electron    1199.9999728 magnetization       0.0000003
 augmentation part      -31.6687263 magnetization       0.0007654

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  0.7217  0.7217  0.4742

  free energy =  -0.182336709503E+04  energy without entropy=  -0.182336709503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1493
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6418: real time      0.6472
  RMM-DIIS:  cpu time      2.9296: real time      2.9552
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1480: real time      0.1490
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0245: real time      5.0633

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.6193846E-03  (-0.5900986E-03)
 number of electron    1199.9999728 magnetization       0.0000002
 augmentation part      -31.6699322 magnetization       0.0006446

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7288
  0.9384  0.9384  0.5192  0.5192

  free energy =  -0.182336771442E+04  energy without entropy=  -0.182336771442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      2.4900: real time      2.5117
    ORTHCH:  cpu time      0.1388: real time      0.1397
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.4320: real time      4.4661

 eigenvalue-minimisations  :  2434
 total energy-change (2. order) :-0.1065178E-03  (-0.9877013E-04)
 number of electron    1199.9999728 magnetization       0.0000002
 augmentation part      -31.6699322 magnetization       0.0006446

  free energy =  -0.182336782094E+04  energy without entropy=  -0.182336782094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7404: real time      1.7549
    FORCOR:  cpu time      1.2007: real time      1.2062
    FORHAR:  cpu time      0.0621: real time      0.0623
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782094 eV

  energy  without entropy=    -1823.36782094  energy(sigma->0) =    -1823.36782094
 
 d Force =-0.7940447E-06[-0.870E-06,-0.719E-06]  d Energy =-0.1485849E-04 0.141E-04
 d Force = 0.2626965E-03[ 0.262E-03, 0.263E-03]  d Ewald  = 0.2626969E-03-0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2099: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004936    0.001592
  FORCE total and by dimension    0.027570    0.004638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.898 BETA=-0.901
    WAVPRE:  cpu time      0.4339: real time      0.4855
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135678.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6349: real time      0.6399
     LOOP+:  cpu time     40.7354: real time     41.0972


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0190: real time      1.0236
     EDDAV:  cpu time      6.4578: real time      6.5120
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1521: real time      0.1530
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      7.7811: real time      7.8426

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.3820149E-01  (-0.5998260E-02)
 number of electron    1199.9999728 magnetization       0.0000005
 augmentation part      -31.6676274 magnetization      -0.0029044

  free energy =  -0.182332951293E+04  energy without entropy=  -0.182332951293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0150: real time      1.0196
    EDDIAG:  cpu time      0.7385: real time      0.7446
  RMM-DIIS:  cpu time      3.4831: real time      3.5139
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6729: real time      5.7176

 eigenvalue-minimisations  :  3511
 total energy-change (2. order) :-0.3153788E-01  (-0.3154131E-01)
 number of electron    1199.9999728 magnetization       0.0000004
 augmentation part      -31.6690945 magnetization      -0.0007825

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5875
  0.5875

  free energy =  -0.182336105081E+04  energy without entropy=  -0.182336105081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6473: real time      0.6528
  RMM-DIIS:  cpu time      3.4954: real time      3.5256
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5907: real time      5.6343

 eigenvalue-minimisations  :  3564
 total energy-change (2. order) :-0.5810901E-02  (-0.5144952E-02)
 number of electron    1199.9999728 magnetization       0.0000004
 augmentation part      -31.6698659 magnetization      -0.0000173

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503  0.6503

  free energy =  -0.182336686171E+04  energy without entropy=  -0.182336686171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1650: real time      0.1677
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6457: real time      0.6511
  RMM-DIIS:  cpu time      2.9442: real time      2.9691
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1461: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0566: real time      5.0967

 eigenvalue-minimisations  :  2926
 total energy-change (2. order) :-0.7950264E-03  (-0.6754322E-03)
 number of electron    1199.9999728 magnetization       0.0000003
 augmentation part      -31.6710147 magnetization       0.0001142

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8517
  0.9821  0.9821  0.5908

  free energy =  -0.182336765673E+04  energy without entropy=  -0.182336765673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6413: real time      0.6468
  RMM-DIIS:  cpu time      2.8032: real time      2.8253
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7456: real time      4.7806

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1543457E-03  (-0.1422655E-03)
 number of electron    1199.9999728 magnetization       0.0000003
 augmentation part      -31.6710147 magnetization       0.0001142

  free energy =  -0.182336781108E+04  energy without entropy=  -0.182336781108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0490: real time      0.0524
    FORNL :  cpu time      1.7289: real time      1.7424
    FORCOR:  cpu time      1.2134: real time      1.2196
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781108 eV

  energy  without entropy=    -1823.36781108  energy(sigma->0) =    -1823.36781108
 
 d Force =-0.8040089E-06[-0.860E-06,-0.748E-06]  d Energy =-0.9854841E-05 0.905E-05
 d Force = 0.2810473E-03[ 0.280E-03, 0.282E-03]  d Ewald  = 0.2810471E-03 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004868    0.001562
  FORCE total and by dimension    0.027053    0.004560
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.773 BETA=-0.775
    WAVPRE:  cpu time      0.4370: real time      0.4852
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135679.11 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6367: real time      0.6422
     LOOP+:  cpu time     34.4106: real time     34.7328


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1500
    SETDIJ:  cpu time      1.0163: real time      1.0212
     EDDAV:  cpu time      5.2885: real time      5.3328
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6033: real time      6.6550

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1158670E-01  (-0.2204557E-03)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6742070 magnetization      -0.0020504

  free energy =  -0.182335607003E+04  energy without entropy=  -0.182335607003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1516
    SETDIJ:  cpu time      1.0162: real time      1.0212
    EDDIAG:  cpu time      0.8782: real time      0.8863
  RMM-DIIS:  cpu time      3.3176: real time      3.3455
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6489: real time      5.6933

 eigenvalue-minimisations  :  3353
 total energy-change (2. order) :-0.9181975E-02  (-0.9191712E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6712643 magnetization      -0.0011177

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.182336525201E+04  energy without entropy=  -0.182336525201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0262: real time      1.0311
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      3.5107: real time      3.5408
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6123: real time      5.6559

 eigenvalue-minimisations  :  3542
 total energy-change (2. order) :-0.2343642E-02  (-0.2207007E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702690 magnetization      -0.0003785

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711  0.6711

  free energy =  -0.182336759565E+04  energy without entropy=  -0.182336759565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.7371: real time      0.7430
  RMM-DIIS:  cpu time      2.8642: real time      2.8878
    ORTHCH:  cpu time      0.1740: real time      0.1752
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1675: real time      0.1685
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      5.1100: real time      5.1479

 eigenvalue-minimisations  :  2618
 total energy-change (2. order) :-0.2033077E-03  (-0.1790342E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710025 magnetization      -0.0001898

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9361
  1.3828  0.7968  0.6285

  free energy =  -0.182336779896E+04  energy without entropy=  -0.182336779896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1971: real time      0.2010
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6420: real time      0.6473
  RMM-DIIS:  cpu time      2.3860: real time      2.4059
    ORTHCH:  cpu time      0.1412: real time      0.1422
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3800: real time      4.4151

 eigenvalue-minimisations  :  2229
 total energy-change (2. order) :-0.4182654E-04  (-0.4072600E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710025 magnetization      -0.0001898

  free energy =  -0.182336784078E+04  energy without entropy=  -0.182336784078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7331: real time      1.7470
    FORCOR:  cpu time      1.2011: real time      1.2070
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784078 eV

  energy  without entropy=    -1823.36784078  energy(sigma->0) =    -1823.36784078
 
 d Force =-0.8214985E-06[-0.892E-06,-0.751E-06]  d Energy = 0.2970164E-04-0.305E-04
 d Force = 0.2955533E-03[ 0.295E-03, 0.296E-03]  d Ewald  = 0.2955534E-03-0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004737    0.001541
  FORCE total and by dimension    0.026692    0.004458
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367841  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.944
    WAVPRE:  cpu time      0.4411: real time      0.5012
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6351: real time      0.6403
     LOOP+:  cpu time     32.8767: real time     33.1857


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1498
    SETDIJ:  cpu time      1.0307: real time      1.0439
     EDDAV:  cpu time      7.6615: real time      7.7360
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      8.9945: real time      9.0850

 eigenvalue-minimisations  :  4860
 total energy-change (2. order) : 0.6496393E-01  (-0.7052151E-02)
 number of electron    1199.9999728 magnetization      -0.0000003
 augmentation part      -31.6642466 magnetization       0.0076836

  free energy =  -0.182330283502E+04  energy without entropy=  -0.182330283502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6683: real time      0.6739
  RMM-DIIS:  cpu time      3.3305: real time      3.3596
    ORTHCH:  cpu time      1.3061: real time      1.3136
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1879: real time      0.1893
    MIXING:  cpu time      0.0042: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      6.6596: real time      6.7105

 eigenvalue-minimisations  :  3417
 total energy-change (2. order) :-0.5307300E-01  (-0.5307831E-01)
 number of electron    1199.9999728 magnetization      -0.0000003
 augmentation part      -31.6684294 magnetization       0.0022264

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4948
  0.4948

  free energy =  -0.182335590802E+04  energy without entropy=  -0.182335590802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1574: real time      0.1615
    SETDIJ:  cpu time      1.0229: real time      1.0280
    EDDIAG:  cpu time      0.6852: real time      0.6918
  RMM-DIIS:  cpu time      3.5792: real time      3.6123
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7326: real time      5.7836

 eigenvalue-minimisations  :  3619
 total energy-change (2. order) :-0.1053091E-01  (-0.9470361E-02)
 number of electron    1199.9999728 magnetization      -0.0000003
 augmentation part      -31.6697491 magnetization       0.0002829

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5604
  0.5604  0.5604

  free energy =  -0.182336643893E+04  energy without entropy=  -0.182336643893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6267: real time      0.6294
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6481: real time      0.6538
  RMM-DIIS:  cpu time      3.0715: real time      3.0988
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6490: real time      5.6919

 eigenvalue-minimisations  :  3058
 total energy-change (2. order) :-0.1202161E-02  (-0.1102575E-02)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6705640 magnetization      -0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6910  0.6910  0.4561

  free energy =  -0.182336764109E+04  energy without entropy=  -0.182336764109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6508: real time      0.6568
  RMM-DIIS:  cpu time      2.6268: real time      2.6516
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5749: real time      4.6128

 eigenvalue-minimisations  :  2539
 total energy-change (2. order) :-0.1690665E-03  (-0.1615129E-03)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6705640 magnetization      -0.0000050

  free energy =  -0.182336781016E+04  energy without entropy=  -0.182336781016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1419: real time      0.1461
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7278: real time      1.7420
    FORCOR:  cpu time      1.2597: real time      1.2729
    FORHAR:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781016 eV

  energy  without entropy=    -1823.36781016  energy(sigma->0) =    -1823.36781016
 
 d Force =-0.8430715E-06[-0.901E-06,-0.785E-06]  d Energy =-0.3062045E-04 0.298E-04
 d Force = 0.3057419E-03[ 0.305E-03, 0.306E-03]  d Ewald  = 0.3057419E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004703    0.001524
  FORCE total and by dimension    0.026405    0.004369
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.926 BETA=-0.928
    WAVPRE:  cpu time      0.4408: real time      0.4911
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135678.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6401: real time      0.6460
     LOOP+:  cpu time     37.1954: real time     37.5933


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1508
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      7.3575: real time      7.4202
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.6748: real time      8.7451

 eigenvalue-minimisations  :  4938
 total energy-change (2. order) : 0.4302645E-01  (-0.1467472E-02)
 number of electron    1199.9999728 magnetization      -0.0000003
 augmentation part      -31.6661357 magnetization      -0.0037813

  free energy =  -0.182332461464E+04  energy without entropy=  -0.182332461464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      0.6555: real time      0.6611
  RMM-DIIS:  cpu time      3.3564: real time      3.3850
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4608: real time      5.5030

 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.3459896E-01  (-0.3459218E-01)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6689571 magnetization      -0.0013965

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5449
  0.5449

  free energy =  -0.182335921360E+04  energy without entropy=  -0.182335921360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1616: real time      0.1652
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6441: real time      0.6495
  RMM-DIIS:  cpu time      3.5264: real time      3.5564
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.6351: real time      5.6813

 eigenvalue-minimisations  :  3589
 total energy-change (2. order) :-0.7512325E-02  (-0.6999656E-02)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6699348 magnetization      -0.0001908

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.5747  0.5747

  free energy =  -0.182336672593E+04  energy without entropy=  -0.182336672593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1508
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6437: real time      0.6494
  RMM-DIIS:  cpu time      3.0448: real time      3.0715
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1400: real time      5.1805

 eigenvalue-minimisations  :  2999
 total energy-change (2. order) :-0.9172392E-03  (-0.8454958E-03)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6706118 magnetization      -0.0000749

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  0.8318  0.8318  0.5387

  free energy =  -0.182336764317E+04  energy without entropy=  -0.182336764317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0142: real time      1.0194
    EDDIAG:  cpu time      0.6396: real time      0.6452
  RMM-DIIS:  cpu time      2.6951: real time      2.7205
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.6356: real time      4.6742

 eigenvalue-minimisations  :  2557
 total energy-change (2. order) :-0.1646279E-03  (-0.1585912E-03)
 number of electron    1199.9999728 magnetization      -0.0000002
 augmentation part      -31.6706118 magnetization      -0.0000749

  free energy =  -0.182336780780E+04  energy without entropy=  -0.182336780780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1434: real time      0.1443
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7321: real time      1.7459
    FORCOR:  cpu time      1.2007: real time      1.2066
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780780 eV

  energy  without entropy=    -1823.36780780  energy(sigma->0) =    -1823.36780780
 
 d Force =-0.8500343E-06[-0.907E-06,-0.793E-06]  d Energy =-0.2365327E-05 0.152E-05
 d Force = 0.3135808E-03[ 0.313E-03, 0.314E-03]  d Ewald  = 0.3135805E-03 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2106: real time      1.2175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004539    0.001493
  FORCE total and by dimension    0.025853    0.004280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.857 BETA=-0.859
    WAVPRE:  cpu time      0.4403: real time      0.4882
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6340: real time      0.6391
     LOOP+:  cpu time     35.0708: real time     35.3995


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0178: real time      1.0228
     EDDAV:  cpu time      5.3670: real time      5.4105
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1496: real time      0.1505
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6878: real time      6.7389

 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.3734300E-02  (-0.9207549E-04)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6737253 magnetization      -0.0002485

  free energy =  -0.182336390887E+04  energy without entropy=  -0.182336390887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1533: real time      0.1839
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6564: real time      0.6621
  RMM-DIIS:  cpu time      3.2198: real time      3.2482
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3325: real time      5.4043

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.3020679E-02  (-0.3019343E-02)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6720611 magnetization       0.0000800

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558

  free energy =  -0.182336692955E+04  energy without entropy=  -0.182336692955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1807: real time      0.1819
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6437: real time      0.6493
  RMM-DIIS:  cpu time      3.3071: real time      3.3370
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4328: real time      5.4765

 eigenvalue-minimisations  :  3319
 total energy-change (2. order) :-0.8001872E-03  (-0.7745016E-03)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6711997 magnetization      -0.0000210

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7026
  0.7026  0.7026

  free energy =  -0.182336772973E+04  energy without entropy=  -0.182336772973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0130: real time      1.0202
    EDDIAG:  cpu time      0.6427: real time      0.6481
  RMM-DIIS:  cpu time      2.4538: real time      2.4744
    ORTHCH:  cpu time      0.1676: real time      0.1696
       DOS:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      4.4387: real time      4.4751

 eigenvalue-minimisations  :  2348
 total energy-change (2. order) :-0.9197561E-04  (-0.8816611E-04)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6711997 magnetization      -0.0000210

  free energy =  -0.182336782171E+04  energy without entropy=  -0.182336782171E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1439
    FORLOC:  cpu time      0.0483: real time      0.0485
    FORNL :  cpu time      1.7244: real time      1.7381
    FORCOR:  cpu time      1.2018: real time      1.2085
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782171 eV

  energy  without entropy=    -1823.36782171  energy(sigma->0) =    -1823.36782171
 
 d Force =-0.8822052E-06[-0.959E-06,-0.805E-06]  d Energy = 0.1391365E-04-0.148E-04
 d Force = 0.3171082E-03[ 0.317E-03, 0.318E-03]  d Ewald  = 0.3171081E-03 0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2119: real time      1.2185


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004443    0.001477
  FORCE total and by dimension    0.025588    0.004128
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.934
    WAVPRE:  cpu time      0.4390: real time      0.4925
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135679.11 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6371
     LOOP+:  cpu time     27.4095: real time     27.7208


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0188: real time      1.0240
     EDDAV:  cpu time      6.5361: real time      6.5898
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1533: real time      0.1543
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      7.8605: real time      7.9220

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) : 0.2924346E-01  (-0.7783579E-03)
 number of electron    1199.9999728 magnetization       0.0000003
 augmentation part      -31.6719228 magnetization      -0.0005569

  free energy =  -0.182333848628E+04  energy without entropy=  -0.182333848628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1709: real time      0.1722
    SETDIJ:  cpu time      1.0168: real time      1.0218
    EDDIAG:  cpu time      0.6474: real time      0.6529
  RMM-DIIS:  cpu time      3.2195: real time      3.2479
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1487: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3440: real time      5.3863

 eigenvalue-minimisations  :  3278
 total energy-change (2. order) :-0.2288239E-01  (-0.2288693E-01)
 number of electron    1199.9999728 magnetization       0.0000002
 augmentation part      -31.6704318 magnetization      -0.0013132

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5163
  0.5163

  free energy =  -0.182336136867E+04  energy without entropy=  -0.182336136867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1612
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6426: real time      0.6479
  RMM-DIIS:  cpu time      3.3265: real time      3.3552
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4299: real time      5.4751

 eigenvalue-minimisations  :  3335
 total energy-change (2. order) :-0.5635432E-02  (-0.5386839E-02)
 number of electron    1199.9999728 magnetization       0.0000002
 augmentation part      -31.6695071 magnetization      -0.0008339

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5344
  0.5344  0.5344

  free energy =  -0.182336700410E+04  energy without entropy=  -0.182336700410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.7040: real time      0.7105
  RMM-DIIS:  cpu time      2.8188: real time      2.8428
    ORTHCH:  cpu time      0.1395: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9734: real time      5.0120

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.7396386E-03  (-0.7110180E-03)
 number of electron    1199.9999728 magnetization       0.0000002
 augmentation part      -31.6700097 magnetization      -0.0005829

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6753  0.6753  0.4612

  free energy =  -0.182336774374E+04  energy without entropy=  -0.182336774374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0054: real time      1.0193
    EDDIAG:  cpu time      0.6414: real time      0.6470
  RMM-DIIS:  cpu time      2.4222: real time      2.4434
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3561: real time      4.3990

 eigenvalue-minimisations  :  2311
 total energy-change (2. order) :-0.8465162E-04  (-0.8346742E-04)
 number of electron    1199.9999728 magnetization       0.0000002
 augmentation part      -31.6700097 magnetization      -0.0005829

  free energy =  -0.182336782839E+04  energy without entropy=  -0.182336782839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7341: real time      1.7484
    FORCOR:  cpu time      1.1978: real time      1.2142
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782839 eV

  energy  without entropy=    -1823.36782839  energy(sigma->0) =    -1823.36782839
 
 d Force =-0.9156935E-06[-0.975E-06,-0.856E-06]  d Energy = 0.6682625E-05-0.760E-05
 d Force = 0.3173404E-03[ 0.317E-03, 0.318E-03]  d Ewald  = 0.3173410E-03-0.524E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004339    0.001454
  FORCE total and by dimension    0.025191    0.003985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.890 BETA=-0.893
    WAVPRE:  cpu time      0.5457: real time      0.5980
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135680.17 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6345: real time      0.6396
     LOOP+:  cpu time     33.5899: real time     33.9276


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1481
    SETDIJ:  cpu time      1.0189: real time      1.0238
     EDDAV:  cpu time      7.4514: real time      7.5124
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.7674: real time      8.8359

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.3401214E+00  (-0.1933898E+00)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6630562 magnetization       0.0073549

  free energy =  -0.182302762233E+04  energy without entropy=  -0.182302762233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1683
    SETDIJ:  cpu time      1.0142: real time      1.0194
    EDDIAG:  cpu time      0.6548: real time      0.6605
  RMM-DIIS:  cpu time      3.2779: real time      3.3059
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1515: real time      0.1527
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3868: real time      5.4491

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) :-0.2773733E+00  (-0.2774007E+00)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6651600 magnetization      -0.0031703

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4670
  0.4670

  free energy =  -0.182330499565E+04  energy without entropy=  -0.182330499565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1864: real time      0.1878
    SETDIJ:  cpu time      1.0149: real time      1.0197
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      3.5743: real time      3.6052
    ORTHCH:  cpu time      0.1420: real time      0.1432
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7087: real time      5.7534

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.5508277E-01  (-0.4367855E-01)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6650624 magnetization      -0.0044687

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5545
  0.5545  0.5545

  free energy =  -0.182336007842E+04  energy without entropy=  -0.182336007842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0139: real time      1.0232
    EDDIAG:  cpu time      0.6415: real time      0.6470
  RMM-DIIS:  cpu time      3.1667: real time      3.1941
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2571: real time      5.3025

 eigenvalue-minimisations  :  3157
 total energy-change (2. order) :-0.6682127E-02  (-0.6003997E-02)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6667423 magnetization      -0.0031929

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.6639  0.6639  0.4379

  free energy =  -0.182336676055E+04  energy without entropy=  -0.182336676055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6462: real time      0.6516
  RMM-DIIS:  cpu time      2.8748: real time      2.8991
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9701: real time      5.0083

 eigenvalue-minimisations  :  2857
 total energy-change (2. order) :-0.8971731E-03  (-0.8618301E-03)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6683633 magnetization      -0.0022033

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.8572  0.8572  0.4762  0.4762

  free energy =  -0.182336765772E+04  energy without entropy=  -0.182336765772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6763: real time      0.6820
  RMM-DIIS:  cpu time      2.5749: real time      2.5968
    ORTHCH:  cpu time      0.1397: real time      0.1407
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.5526: real time      4.5876

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) :-0.1491526E-03  (-0.1397006E-03)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6683633 magnetization      -0.0022033

  free energy =  -0.182336780687E+04  energy without entropy=  -0.182336780687E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.003   0.000  -0.002
 
    CHARGE:  cpu time      0.1434: real time      0.1443
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7279: real time      1.7428
    FORCOR:  cpu time      1.2005: real time      1.2079
    FORHAR:  cpu time      0.0610: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780687 eV

  energy  without entropy=    -1823.36780687  energy(sigma->0) =    -1823.36780687
 
 d Force =-0.9383298E-06[-0.100E-05,-0.874E-06]  d Energy =-0.2151787E-04 0.206E-04
 d Force = 0.3144152E-03[ 0.314E-03, 0.315E-03]  d Ewald  = 0.3144152E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004325    0.001444
  FORCE total and by dimension    0.025018    0.003985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.884 BETA=-0.887
    WAVPRE:  cpu time      0.4525: real time      0.5042
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135682.61 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6358: real time      0.6407
     LOOP+:  cpu time     40.1742: real time     40.5670


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0176: real time      1.0226
     EDDAV:  cpu time      7.2898: real time      7.3504
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      8.6064: real time      8.6744

 eigenvalue-minimisations  :  4860
 total energy-change (2. order) : 0.2253548E-01  (-0.4587377E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6672154 magnetization       0.0013848

  free energy =  -0.182334512224E+04  energy without entropy=  -0.182334512224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.7707: real time      0.7800
  RMM-DIIS:  cpu time      3.2934: real time      3.3219
    ORTHCH:  cpu time      0.1391: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1470: real time      0.1480
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5154: real time      5.5617

 eigenvalue-minimisations  :  3403
 total energy-change (2. order) :-0.1735740E-01  (-0.1734147E-01)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6699683 magnetization       0.0003197

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6500
  0.6500

  free energy =  -0.182336247964E+04  energy without entropy=  -0.182336247964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      3.5607: real time      3.5918
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6506: real time      5.6953

 eigenvalue-minimisations  :  3671
 total energy-change (2. order) :-0.4808534E-02  (-0.4452449E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6713416 magnetization      -0.0002931

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  0.9713  0.6614

  free energy =  -0.182336728817E+04  energy without entropy=  -0.182336728817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6424: real time      0.6479
  RMM-DIIS:  cpu time      2.8055: real time      2.8294
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1500: real time      0.1511
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.9036: real time      4.9414

 eigenvalue-minimisations  :  2757
 total energy-change (2. order) :-0.4560950E-03  (-0.4084814E-03)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6718414 magnetization      -0.0001944

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0005
  1.7087  0.6464  0.6464

  free energy =  -0.182336774427E+04  energy without entropy=  -0.182336774427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      2.4139: real time      2.4352
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.3571: real time      4.3913

 eigenvalue-minimisations  :  2271
 total energy-change (2. order) :-0.8233083E-04  (-0.7698955E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6718414 magnetization      -0.0001944

  free energy =  -0.182336782660E+04  energy without entropy=  -0.182336782660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1432: real time      0.1442
    FORLOC:  cpu time      0.0493: real time      0.0494
    FORNL :  cpu time      1.7275: real time      1.7417
    FORCOR:  cpu time      1.1997: real time      1.2054
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782660 eV

  energy  without entropy=    -1823.36782660  energy(sigma->0) =    -1823.36782660
 
 d Force =-0.9798886E-06[-0.106E-05,-0.898E-06]  d Energy = 0.1972457E-04-0.207E-04
 d Force = 0.3087321E-03[ 0.308E-03, 0.309E-03]  d Ewald  = 0.3087319E-03 0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004112    0.001403
  FORCE total and by dimension    0.024307    0.003716
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.774 BETA=-0.779
    WAVPRE:  cpu time      0.4457: real time      0.4960
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135683.23 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6367: real time      0.6419
     LOOP+:  cpu time     34.5746: real time     34.8962


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0183: real time      1.0237
     EDDAV:  cpu time      5.2848: real time      5.3311
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.6018: real time      6.6560

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.5269458E-02  (-0.9357445E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6760468 magnetization       0.0019833

  free energy =  -0.182336247481E+04  energy without entropy=  -0.182336247481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1764: real time      0.1777
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6533: real time      0.6589
  RMM-DIIS:  cpu time      3.3070: real time      3.3355
    ORTHCH:  cpu time      0.1431: real time      0.1443
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4436: real time      5.4859

 eigenvalue-minimisations  :  3386
 total energy-change (2. order) :-0.4165335E-02  (-0.4159475E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6718057 magnetization       0.0004106

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  0.6804

  free energy =  -0.182336664014E+04  energy without entropy=  -0.182336664014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0137: real time      1.0183
    EDDIAG:  cpu time      0.6394: real time      0.6448
  RMM-DIIS:  cpu time      3.5439: real time      3.5748
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6302: real time      5.6742

 eigenvalue-minimisations  :  3545
 total energy-change (2. order) :-0.1080969E-02  (-0.1029264E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6702823 magnetization       0.0000166

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9421
  1.2320  0.6522

  free energy =  -0.182336772111E+04  energy without entropy=  -0.182336772111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0216: real time      1.0262
    EDDIAG:  cpu time      0.6921: real time      0.6977
  RMM-DIIS:  cpu time      2.6020: real time      2.6253
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6033: real time      4.6388

 eigenvalue-minimisations  :  2535
 total energy-change (2. order) :-0.9648955E-04  (-0.9053620E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6702823 magnetization       0.0000166

  free energy =  -0.182336781760E+04  energy without entropy=  -0.182336781760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1431
    FORLOC:  cpu time      0.0493: real time      0.0521
    FORNL :  cpu time      1.7381: real time      1.7513
    FORCOR:  cpu time      1.2009: real time      1.2067
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781760 eV

  energy  without entropy=    -1823.36781760  energy(sigma->0) =    -1823.36781760
 
 d Force =-0.1042106E-05[-0.112E-05,-0.966E-06]  d Energy =-0.8995790E-05 0.795E-05
 d Force = 0.2989926E-03[ 0.298E-03, 0.300E-03]  d Ewald  = 0.2989925E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2101: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003984    0.001390
  FORCE total and by dimension    0.024068    0.003515
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.946
    WAVPRE:  cpu time     12.5763: real time     13.0698
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135684.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6364: real time      0.6416
     LOOP+:  cpu time     39.9465: real time     40.6763


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1513: real time      0.1528
    SETDIJ:  cpu time      1.0196: real time      1.0243
     EDDAV:  cpu time      6.9816: real time      7.0367
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1894: real time      0.1905
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.3457: real time      8.4081

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.5115568E-01  (-0.5932623E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6628297 magnetization       0.0094573

  free energy =  -0.182331656543E+04  energy without entropy=  -0.182331656543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0157: real time      1.0203
    EDDIAG:  cpu time      0.6501: real time      0.6554
  RMM-DIIS:  cpu time      3.4142: real time      3.4444
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5136: real time      5.5568

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.4150888E-01  (-0.4151479E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6677414 magnetization       0.0038925

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5048
  0.5048

  free energy =  -0.182335807431E+04  energy without entropy=  -0.182335807431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1691
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6410: real time      0.6467
  RMM-DIIS:  cpu time      3.4660: real time      3.4956
    ORTHCH:  cpu time      0.1386: real time      0.1399
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1489: real time      0.1499
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5604: real time      5.6243

 eigenvalue-minimisations  :  3508
 total energy-change (2. order) :-0.8600021E-02  (-0.7769430E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702844 magnetization       0.0012256

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5601
  0.5601  0.5601

  free energy =  -0.182336667433E+04  energy without entropy=  -0.182336667433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0176: real time      1.0231
    EDDIAG:  cpu time      0.6590: real time      0.6676
  RMM-DIIS:  cpu time      2.7951: real time      2.8192
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1900: real time      0.1918
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9502: real time      4.9924

 eigenvalue-minimisations  :  2795
 total energy-change (2. order) :-0.9581970E-03  (-0.8603630E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710931 magnetization       0.0004977

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.7371  0.7371  0.4857

  free energy =  -0.182336763253E+04  energy without entropy=  -0.182336763253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6452: real time      0.6509
  RMM-DIIS:  cpu time      2.5038: real time      2.5271
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4491: real time      4.4853

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) :-0.1753084E-03  (-0.1674225E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710931 magnetization       0.0004977

  free energy =  -0.182336780784E+04  energy without entropy=  -0.182336780784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1424
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      1.7242: real time      1.7379
    FORCOR:  cpu time      1.2002: real time      1.2060
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780784 eV

  energy  without entropy=    -1823.36780784  energy(sigma->0) =    -1823.36780784
 
 d Force =-0.1085279E-05[-0.115E-05,-0.102E-05]  d Energy =-0.9764539E-05 0.868E-05
 d Force = 0.2835835E-03[ 0.283E-03, 0.284E-03]  d Ewald  = 0.2835835E-03-0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003808    0.001369
  FORCE total and by dimension    0.023718    0.003311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.879 BETA=-0.882
    WAVPRE:  cpu time      0.4410: real time      0.4902
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135685.17 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6329: real time      0.6380
     LOOP+:  cpu time     34.3510: real time     34.6912


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1500
    SETDIJ:  cpu time      1.0159: real time      1.0208
     EDDAV:  cpu time      5.3153: real time      5.3584
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1501: real time      0.1513
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.6353: real time      6.6862

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.7440795E-02  (-0.1157369E-03)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6715924 magnetization       0.0004758

  free energy =  -0.182336019173E+04  energy without entropy=  -0.182336019173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1519
    SETDIJ:  cpu time      1.0135: real time      1.0190
    EDDIAG:  cpu time      0.6515: real time      0.6570
  RMM-DIIS:  cpu time      3.2460: real time      3.2740
    ORTHCH:  cpu time      0.1284: real time      0.1504
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3396: real time      5.4026

 eigenvalue-minimisations  :  3301
 total energy-change (2. order) :-0.5836689E-02  (-0.5833500E-02)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6708579 magnetization      -0.0002049

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.182336602842E+04  energy without entropy=  -0.182336602842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1628: real time      0.1686
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6455: real time      0.6511
  RMM-DIIS:  cpu time      3.4525: real time      3.4824
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5623: real time      5.6107

 eigenvalue-minimisations  :  3465
 total energy-change (2. order) :-0.1634510E-02  (-0.1594222E-02)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6704555 magnetization      -0.0000448

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  0.7231  0.7231

  free energy =  -0.182336766293E+04  energy without entropy=  -0.182336766293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6420: real time      0.6474
  RMM-DIIS:  cpu time      2.6892: real time      2.7118
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.6314: real time      4.6668

 eigenvalue-minimisations  :  2558
 total energy-change (2. order) :-0.1388342E-03  (-0.1334480E-03)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6704555 magnetization      -0.0000448

  free energy =  -0.182336780177E+04  energy without entropy=  -0.182336780177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0515: real time      0.0520
    FORNL :  cpu time      1.7286: real time      1.7420
    FORCOR:  cpu time      1.2017: real time      1.2077
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0032: real time      0.0032
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780177 eV

  energy  without entropy=    -1823.36780177  energy(sigma->0) =    -1823.36780177
 
 d Force =-0.1131393E-05[-0.121E-05,-0.105E-05]  d Energy =-0.6070950E-05 0.494E-05
 d Force = 0.2672540E-03[ 0.267E-03, 0.268E-03]  d Ewald  = 0.2672543E-03-0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2111


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003716    0.001357
  FORCE total and by dimension    0.023509    0.003193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.927 BETA=-0.931
    WAVPRE:  cpu time      0.4396: real time      0.4903
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135685.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6382: real time      0.6441
     LOOP+:  cpu time     27.6901: real time     27.9841


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1529: real time      0.1540
    SETDIJ:  cpu time      1.7237: real time      1.7318
     EDDAV:  cpu time      5.4823: real time      5.5393
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      7.5103: real time      7.5775

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.4434773E-02  (-0.9107816E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6738397 magnetization       0.0001309

  free energy =  -0.182336322816E+04  energy without entropy=  -0.182336322816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1500
    SETDIJ:  cpu time      1.0143: real time      1.0196
    EDDIAG:  cpu time      0.6595: real time      0.6713
  RMM-DIIS:  cpu time      3.1684: real time      3.1960
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2778: real time      5.3257

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.3378531E-02  (-0.3381912E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723601 magnetization       0.0002470

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.182336660669E+04  energy without entropy=  -0.182336660669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1704
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6453: real time      0.6508
  RMM-DIIS:  cpu time      3.3831: real time      3.4129
    ORTHCH:  cpu time      0.1389: real time      0.1399
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4993: real time      5.5436

 eigenvalue-minimisations  :  3387
 total energy-change (2. order) :-0.1130414E-02  (-0.1096830E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713595 magnetization       0.0000360

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811  0.6811

  free energy =  -0.182336773710E+04  energy without entropy=  -0.182336773710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6426: real time      0.6482
  RMM-DIIS:  cpu time      2.5753: real time      2.5970
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5169: real time      4.5509

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.8366186E-04  (-0.7850628E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713595 magnetization       0.0000360

  free energy =  -0.182336782077E+04  energy without entropy=  -0.182336782077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1429
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7302: real time      1.7443
    FORCOR:  cpu time      1.2027: real time      1.2085
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782077 eV

  energy  without entropy=    -1823.36782077  energy(sigma->0) =    -1823.36782077
 
 d Force =-0.1181280E-05[-0.125E-05,-0.111E-05]  d Energy = 0.1899870E-04-0.202E-04
 d Force = 0.2469862E-03[ 0.247E-03, 0.247E-03]  d Ewald  = 0.2469860E-03 0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003623    0.001350
  FORCE total and by dimension    0.023378    0.003015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.937 BETA=-0.940
    WAVPRE:  cpu time      0.4414: real time      0.4912
    FEWALD:  cpu time      0.0096: real time      0.0097

 real space projection operators:
  total allocation   :     135685.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6325: real time      0.6373
     LOOP+:  cpu time     28.3253: real time     28.6117


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1496
    SETDIJ:  cpu time      1.0178: real time      1.0227
     EDDAV:  cpu time      7.1169: real time      7.1758
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1489: real time      0.1497
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4365: real time      8.5028

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.3722500E-01  (-0.6746272E-03)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6692892 magnetization       0.0026070

  free energy =  -0.182333051210E+04  energy without entropy=  -0.182333051210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1680: real time      0.1693
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6469: real time      0.6524
  RMM-DIIS:  cpu time      3.2437: real time      3.2720
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3586: real time      5.4004

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.3052803E-01  (-0.3053050E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698146 magnetization      -0.0000609

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4813
  0.4813

  free energy =  -0.182336104013E+04  energy without entropy=  -0.182336104013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1501
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6478: real time      0.6532
  RMM-DIIS:  cpu time      3.3457: real time      3.3762
    ORTHCH:  cpu time      0.1929: real time      0.1943
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1488: real time      0.1497
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5023: real time      5.5464

 eigenvalue-minimisations  :  3362
 total energy-change (2. order) :-0.5823882E-02  (-0.5523699E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694321 magnetization      -0.0005192

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5525
  0.5525  0.5525

  free energy =  -0.182336686401E+04  energy without entropy=  -0.182336686401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1774: real time      0.1809
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6401: real time      0.6457
  RMM-DIIS:  cpu time      2.8450: real time      2.8869
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9628: real time      5.0208

 eigenvalue-minimisations  :  2781
 total energy-change (2. order) :-0.8406835E-03  (-0.8180800E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700787 magnetization      -0.0003454

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  0.6800  0.6800  0.4540

  free energy =  -0.182336770470E+04  energy without entropy=  -0.182336770470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6434: real time      0.6496
  RMM-DIIS:  cpu time      2.4405: real time      2.4616
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3838: real time      4.4183

 eigenvalue-minimisations  :  2310
 total energy-change (2. order) :-0.1135960E-03  (-0.1126823E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700787 magnetization      -0.0003454

  free energy =  -0.182336781829E+04  energy without entropy=  -0.182336781829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7301: real time      1.7433
    FORCOR:  cpu time      1.2030: real time      1.2089
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781829 eV

  energy  without entropy=    -1823.36781829  energy(sigma->0) =    -1823.36781829
 
 d Force =-0.1205429E-05[-0.126E-05,-0.115E-05]  d Energy =-0.2474699E-05 0.127E-05
 d Force = 0.2234211E-03[ 0.223E-03, 0.224E-03]  d Ewald  = 0.2234213E-03-0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003474    0.001342
  FORCE total and by dimension    0.023250    0.003225
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.957
    WAVPRE:  cpu time      0.4402: real time      0.4865
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135686.36 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6721: real time      0.6774
     LOOP+:  cpu time     34.2029: real time     34.5402


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1512
    SETDIJ:  cpu time      1.0180: real time      1.0228
     EDDAV:  cpu time      5.3617: real time      5.4056
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1495: real time      0.1511
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6832: real time      6.7351

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3388367E-02  (-0.7497504E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6711523 magnetization      -0.0003184

  free energy =  -0.182336431633E+04  energy without entropy=  -0.182336431633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6495: real time      0.6551
  RMM-DIIS:  cpu time      3.2206: real time      3.2480
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3195: real time      5.3605

 eigenvalue-minimisations  :  3261
 total energy-change (2. order) :-0.2686288E-02  (-0.2685061E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6712993 magnetization      -0.0003276

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554

  free energy =  -0.182336700262E+04  energy without entropy=  -0.182336700262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1602: real time      0.1623
    SETDIJ:  cpu time      1.0167: real time      1.0217
    EDDIAG:  cpu time      0.6568: real time      0.6625
  RMM-DIIS:  cpu time      3.3035: real time      3.3320
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4235: real time      5.4667

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.7565483E-03  (-0.7345923E-03)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6712487 magnetization      -0.0001383

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7295
  0.7295  0.7295

  free energy =  -0.182336775917E+04  energy without entropy=  -0.182336775917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0393: real time      1.0442
    EDDIAG:  cpu time      0.6907: real time      0.6963
  RMM-DIIS:  cpu time      2.4343: real time      2.4561
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4527: real time      4.4874

 eigenvalue-minimisations  :  2265
 total energy-change (2. order) :-0.6401334E-04  (-0.6098088E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6712487 magnetization      -0.0001383

  free energy =  -0.182336782318E+04  energy without entropy=  -0.182336782318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0498: real time      0.0501
    FORNL :  cpu time      1.7321: real time      1.7466
    FORCOR:  cpu time      1.2019: real time      1.2080
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782318 eV

  energy  without entropy=    -1823.36782318  energy(sigma->0) =    -1823.36782318
 
 d Force =-0.1221260E-05[-0.128E-05,-0.116E-05]  d Energy = 0.4886955E-05-0.611E-05
 d Force = 0.1990953E-03[ 0.199E-03, 0.200E-03]  d Ewald  = 0.1990955E-03-0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003332    0.001341
  FORCE total and by dimension    0.023222    0.003201
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.929 BETA=-0.932
    WAVPRE:  cpu time      0.4377: real time      0.4870
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.48 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6333: real time      0.6387
     LOOP+:  cpu time     27.3997: real time     27.6721


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1517
    SETDIJ:  cpu time      1.0173: real time      1.0222
     EDDAV:  cpu time      5.4174: real time      5.4620
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1505: real time      0.1515
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.7400: real time      6.7922

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1477588E-01  (-0.2142220E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6736827 magnetization       0.0009210

  free energy =  -0.182335298329E+04  energy without entropy=  -0.182335298329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1937: real time      0.1951
    SETDIJ:  cpu time      1.0150: real time      1.0199
    EDDIAG:  cpu time      0.6529: real time      0.6583
  RMM-DIIS:  cpu time      3.1938: real time      3.2223
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3438: real time      5.3859

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1106048E-01  (-0.1106434E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715778 magnetization       0.0009030

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5732
  0.5732

  free energy =  -0.182336404376E+04  energy without entropy=  -0.182336404376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6425: real time      0.6481
  RMM-DIIS:  cpu time      3.4165: real time      3.4472
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5077: real time      5.5521

 eigenvalue-minimisations  :  3431
 total energy-change (2. order) :-0.3441477E-02  (-0.3344929E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702443 magnetization       0.0004647

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5610
  0.5610  0.5610

  free energy =  -0.182336748524E+04  energy without entropy=  -0.182336748524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1621
    SETDIJ:  cpu time      1.0158: real time      1.0204
    EDDIAG:  cpu time      0.6415: real time      0.6469
  RMM-DIIS:  cpu time      2.7779: real time      2.8024
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8815: real time      4.9214

 eigenvalue-minimisations  :  2617
 total energy-change (2. order) :-0.2884669E-03  (-0.2778266E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707500 magnetization       0.0002993

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7164
  0.8070  0.8070  0.5352

  free energy =  -0.182336777371E+04  energy without entropy=  -0.182336777371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0134: real time      1.0186
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      2.3465: real time      2.3662
    ORTHCH:  cpu time      0.1672: real time      0.1684
       DOS:  cpu time      0.0185: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time      4.3356: real time      4.3685

 eigenvalue-minimisations  :  2195
 total energy-change (2. order) :-0.5306706E-04  (-0.5283172E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707500 magnetization       0.0002993

  free energy =  -0.182336782677E+04  energy without entropy=  -0.182336782677E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.4724: real time      0.4745
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7306: real time      1.7442
    FORCOR:  cpu time      1.2018: real time      1.2074
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782677 eV

  energy  without entropy=    -1823.36782677  energy(sigma->0) =    -1823.36782677
 
 d Force =-0.1274346E-05[-0.137E-05,-0.118E-05]  d Energy = 0.3593595E-05-0.487E-05
 d Force = 0.1720987E-03[ 0.172E-03, 0.172E-03]  d Ewald  = 0.1720987E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2169: real time      1.2231


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003279    0.001357
  FORCE total and by dimension    0.023506    0.003276
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.958
    WAVPRE:  cpu time      0.4710: real time      0.5244
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135687.17 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6432: real time      0.6484
     LOOP+:  cpu time     32.9864: real time     33.3020


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1502
    SETDIJ:  cpu time      1.0179: real time      1.0227
     EDDAV:  cpu time      5.3379: real time      5.3809
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1477: real time      0.1488
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.6576: real time      6.7080

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.1793370E-02  (-0.9690716E-04)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6717526 magnetization       0.0000611

  free energy =  -0.182336598034E+04  energy without entropy=  -0.182336598034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1595: real time      0.1608
    SETDIJ:  cpu time      1.0140: real time      1.0186
    EDDIAG:  cpu time      0.6491: real time      0.6544
  RMM-DIIS:  cpu time      3.0366: real time      3.0623
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0204
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1463: real time      5.2047

 eigenvalue-minimisations  :  3083
 total energy-change (2. order) :-0.1359930E-02  (-0.1360018E-02)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6714934 magnetization       0.0000955

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.182336734027E+04  energy without entropy=  -0.182336734027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1617
    SETDIJ:  cpu time      1.0140: real time      1.0199
    EDDIAG:  cpu time      0.7035: real time      0.7102
  RMM-DIIS:  cpu time      3.0342: real time      3.0641
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1461: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1974: real time      5.2449

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.4498290E-03  (-0.4327780E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712929 magnetization       0.0000548

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  0.6024  0.6024

  free energy =  -0.182336779009E+04  energy without entropy=  -0.182336779009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0250: real time      1.0354
    EDDIAG:  cpu time      0.6463: real time      0.6528
  RMM-DIIS:  cpu time      2.2384: real time      2.2613
    ORTHCH:  cpu time      0.1382: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1962: real time      4.2384

 eigenvalue-minimisations  :  2069
 total energy-change (2. order) :-0.3713049E-04  (-0.3397017E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712929 magnetization       0.0000548

  free energy =  -0.182336782722E+04  energy without entropy=  -0.182336782722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1439
    FORLOC:  cpu time      0.0485: real time      0.0488
    FORNL :  cpu time      1.7282: real time      1.7412
    FORCOR:  cpu time      1.2008: real time      1.2068
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782722 eV

  energy  without entropy=    -1823.36782722  energy(sigma->0) =    -1823.36782722
 
 d Force =-0.1305798E-05[-0.135E-05,-0.126E-05]  d Energy = 0.4523390E-06-0.176E-05
 d Force = 0.1418790E-03[ 0.142E-03, 0.142E-03]  d Ewald  = 0.1418783E-03 0.706E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003325    0.001358
  FORCE total and by dimension    0.023516    0.003323
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367786 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.963
    WAVPRE:  cpu time      0.4414: real time      0.4922
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135686.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6335: real time      0.6386
     LOOP+:  cpu time     26.7137: real time     27.0076


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1491
    SETDIJ:  cpu time      1.0155: real time      1.0205
     EDDAV:  cpu time      5.2545: real time      5.2971
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1527: real time      0.1537
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.5742: real time      6.6244

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3275935E-02  (-0.8802602E-04)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6722598 magnetization      -0.0001898

  free energy =  -0.182336451416E+04  energy without entropy=  -0.182336451416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1811: real time      0.1824
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6506: real time      0.6567
  RMM-DIIS:  cpu time      3.0915: real time      3.1181
    ORTHCH:  cpu time      0.1405: real time      0.1416
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1481
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2263: real time      5.2687

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.2534280E-02  (-0.2534509E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715473 magnetization      -0.0001050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5493
  0.5493

  free energy =  -0.182336704844E+04  energy without entropy=  -0.182336704844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0150: real time      1.0199
    EDDIAG:  cpu time      0.6439: real time      0.6494
  RMM-DIIS:  cpu time      3.2429: real time      3.2737
    ORTHCH:  cpu time      0.1610: real time      0.1630
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1467: real time      0.1475
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3608: real time      5.4061

 eigenvalue-minimisations  :  3243
 total energy-change (2. order) :-0.7020325E-03  (-0.6755435E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710016 magnetization      -0.0000600

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5412
  0.5412  0.5412

  free energy =  -0.182336775047E+04  energy without entropy=  -0.182336775047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6389: real time      0.6442
  RMM-DIIS:  cpu time      2.4090: real time      2.4408
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3488: real time      4.3933

 eigenvalue-minimisations  :  2258
 total energy-change (2. order) :-0.6775105E-04  (-0.6297530E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710016 magnetization      -0.0000600

  free energy =  -0.182336781822E+04  energy without entropy=  -0.182336781822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1428
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7300: real time      1.7447
    FORCOR:  cpu time      1.2044: real time      1.2100
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781822 eV

  energy  without entropy=    -1823.36781822  energy(sigma->0) =    -1823.36781822
 
 d Force =-0.1305645E-05[-0.137E-05,-0.125E-05]  d Energy =-0.9001255E-05 0.770E-05
 d Force = 0.1105939E-03[ 0.110E-03, 0.111E-03]  d Ewald  = 0.1105946E-03-0.698E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003445    0.001370
  FORCE total and by dimension    0.023735    0.003445
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
    WAVPRE:  cpu time      0.4331: real time      0.4885
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.86 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6382: real time      0.6432
     LOOP+:  cpu time     27.0399: real time     27.3187


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1500
    SETDIJ:  cpu time      1.0185: real time      1.0233
     EDDAV:  cpu time      5.1310: real time      5.1728
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.4487: real time      6.4978

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1280983E-02  (-0.6811407E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6720839 magnetization       0.0000118

  free energy =  -0.182336646949E+04  energy without entropy=  -0.182336646949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.6584: real time      0.6639
  RMM-DIIS:  cpu time      2.9314: real time      2.9567
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0398: real time      5.0788

 eigenvalue-minimisations  :  2929
 total energy-change (2. order) :-0.9988229E-03  (-0.9984808E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716515 magnetization      -0.0000778

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5902
  0.5902

  free energy =  -0.182336746831E+04  energy without entropy=  -0.182336746831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0138: real time      1.0186
    EDDIAG:  cpu time      0.6494: real time      0.6548
  RMM-DIIS:  cpu time      2.8826: real time      2.9067
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9827: real time      5.0204

 eigenvalue-minimisations  :  2785
 total energy-change (2. order) :-0.3274350E-03  (-0.3198998E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712924 magnetization      -0.0000037

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5968
  0.5968  0.5968

  free energy =  -0.182336779575E+04  energy without entropy=  -0.182336779575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6491: real time      0.6546
  RMM-DIIS:  cpu time      2.2529: real time      2.2717
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2019: real time      4.2330

 eigenvalue-minimisations  :  1963
 total energy-change (2. order) :-0.3196399E-04  (-0.3049014E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712924 magnetization      -0.0000037

  free energy =  -0.182336782771E+04  energy without entropy=  -0.182336782771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7237: real time      1.7366
    FORCOR:  cpu time      1.2423: real time      1.2493
    FORHAR:  cpu time      0.0629: real time      0.0632
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782771 eV

  energy  without entropy=    -1823.36782771  energy(sigma->0) =    -1823.36782771
 
 d Force =-0.1327366E-05[-0.140E-05,-0.125E-05]  d Energy = 0.9487536E-05-0.108E-04
 d Force = 0.7866163E-04[ 0.783E-04, 0.790E-04]  d Ewald  = 0.7866123E-04 0.400E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003545    0.001393
  FORCE total and by dimension    0.024135    0.003545
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367789 eV

  maximum distance moved by ions :      0.11E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
    WAVPRE:  cpu time      0.4445: real time      0.5028
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135685.64 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6351: real time      0.6404
     LOOP+:  cpu time     26.2552: real time     26.5100


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0178: real time      1.0225
     EDDAV:  cpu time      5.0963: real time      5.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1503: real time      0.1512
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.4159: real time      6.4646

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3121763E-02  (-0.4374454E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6720553 magnetization       0.0001229

  free energy =  -0.182336467398E+04  energy without entropy=  -0.182336467398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0144: real time      1.0190
    EDDIAG:  cpu time      0.7620: real time      0.7689
  RMM-DIIS:  cpu time      3.0298: real time      3.0552
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2402: real time      5.2803

 eigenvalue-minimisations  :  3033
 total energy-change (2. order) :-0.2322028E-02  (-0.2321390E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6717406 magnetization       0.0001776

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5592
  0.5592

  free energy =  -0.182336699601E+04  energy without entropy=  -0.182336699601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0151: real time      1.0197
    EDDIAG:  cpu time      0.6455: real time      0.6508
  RMM-DIIS:  cpu time      2.9815: real time      3.0068
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0776: real time      5.1161

 eigenvalue-minimisations  :  2875
 total energy-change (2. order) :-0.7474741E-03  (-0.7231276E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714554 magnetization       0.0000638

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5538
  0.5538  0.5538

  free energy =  -0.182336774349E+04  energy without entropy=  -0.182336774349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1985: real time      0.2001
    SETDIJ:  cpu time      1.0137: real time      1.0184
    EDDIAG:  cpu time      0.6456: real time      0.6510
  RMM-DIIS:  cpu time      2.3530: real time      2.3725
    ORTHCH:  cpu time      0.1391: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3505: real time      4.3828

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.6905525E-04  (-0.6351041E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714554 magnetization       0.0000638

  free energy =  -0.182336781254E+04  energy without entropy=  -0.182336781254E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7809: real time      1.7958
    FORCOR:  cpu time      1.2029: real time      1.2086
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781254 eV

  energy  without entropy=    -1823.36781254  energy(sigma->0) =    -1823.36781254
 
 d Force =-0.1346001E-05[-0.141E-05,-0.128E-05]  d Energy =-0.1516992E-04 0.138E-04
 d Force = 0.4526996E-04[ 0.450E-04, 0.456E-04]  d Ewald  = 0.4526998E-04-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2100: real time      1.2162


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003633    0.001428
  FORCE total and by dimension    0.024729    0.003632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
    WAVPRE:  cpu time     12.5458: real time     13.0462
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135683.51 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6363: real time      0.6414
     LOOP+:  cpu time     38.7656: real time     39.4771


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0258: real time      1.0305
     EDDAV:  cpu time      5.0837: real time      5.1244
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1701: real time      0.1710
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4314: real time      6.4793

 eigenvalue-minimisations  :  3012
 total energy-change (2. order) : 0.1258695E-02  (-0.4296202E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6718411 magnetization       0.0002513

  free energy =  -0.182336648479E+04  energy without entropy=  -0.182336648479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6510: real time      0.6564
  RMM-DIIS:  cpu time      3.0452: real time      3.0709
    ORTHCH:  cpu time      0.1396: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1471: real time      5.1859

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1061451E-02  (-0.1061067E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713406 magnetization       0.0002056

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6128
  0.6128

  free energy =  -0.182336754624E+04  energy without entropy=  -0.182336754624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0142: real time      1.0188
    EDDIAG:  cpu time      0.7045: real time      0.7103
  RMM-DIIS:  cpu time      2.7315: real time      2.7547
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8847: real time      4.9216

 eigenvalue-minimisations  :  2621
 total energy-change (2. order) :-0.2474444E-03  (-0.2352538E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712345 magnetization       0.0000539

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346  0.6346

  free energy =  -0.182336779369E+04  energy without entropy=  -0.182336779369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1693
    SETDIJ:  cpu time      1.0218: real time      1.0276
    EDDIAG:  cpu time      0.6407: real time      0.6463
  RMM-DIIS:  cpu time      2.2222: real time      2.2409
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1716: real time      4.2239

 eigenvalue-minimisations  :  2015
 total energy-change (2. order) :-0.3168437E-04  (-0.2943779E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712345 magnetization       0.0000539

  free energy =  -0.182336782537E+04  energy without entropy=  -0.182336782537E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7262: real time      1.7396
    FORCOR:  cpu time      1.2023: real time      1.2082
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782537 eV

  energy  without entropy=    -1823.36782537  energy(sigma->0) =    -1823.36782537
 
 d Force =-0.1343234E-05[-0.140E-05,-0.128E-05]  d Energy = 0.1282962E-04-0.142E-04
 d Force = 0.1044896E-04[ 0.102E-04, 0.107E-04]  d Ewald  = 0.1044904E-04-0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003669    0.001465
  FORCE total and by dimension    0.025374    0.003669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367789 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
    WAVPRE:  cpu time      0.4257: real time      0.5212
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135683.27 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6325: real time      0.6377
     LOOP+:  cpu time     26.1350: real time     26.4555


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0168: real time      1.0219
     EDDAV:  cpu time      5.3567: real time      5.3985
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1497: real time      0.1507
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6743: real time      6.7237

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1453249E-02  (-0.4523613E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6722783 magnetization       0.0002423

  free energy =  -0.182336634044E+04  energy without entropy=  -0.182336634044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0134: real time      1.0186
    EDDIAG:  cpu time      0.6543: real time      0.6597
  RMM-DIIS:  cpu time      2.9485: real time      2.9730
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0519: real time      5.0900

 eigenvalue-minimisations  :  2921
 total energy-change (2. order) :-0.1120182E-02  (-0.1119879E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717505 magnetization       0.0003410

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  0.5896

  free energy =  -0.182336746062E+04  energy without entropy=  -0.182336746062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1991: real time      0.2006
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6436: real time      0.6491
  RMM-DIIS:  cpu time      2.7244: real time      2.7475
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8696: real time      4.9066

 eigenvalue-minimisations  :  2567
 total energy-change (2. order) :-0.3254226E-03  (-0.3089928E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714765 magnetization       0.0001144

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.5951  0.5951

  free energy =  -0.182336778604E+04  energy without entropy=  -0.182336778604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1589
    SETDIJ:  cpu time      1.0330: real time      1.0412
    EDDIAG:  cpu time      0.6452: real time      0.6510
  RMM-DIIS:  cpu time      2.1906: real time      2.2091
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1645: real time      4.1997

 eigenvalue-minimisations  :  1911
 total energy-change (2. order) :-0.3617276E-04  (-0.3239479E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714765 magnetization       0.0001144

  free energy =  -0.182336782221E+04  energy without entropy=  -0.182336782221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.8167: real time      1.8307
    FORCOR:  cpu time      1.2017: real time      1.2083
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782221 eV

  energy  without entropy=    -1823.36782221  energy(sigma->0) =    -1823.36782221
 
 d Force =-0.1337159E-05[-0.140E-05,-0.127E-05]  d Energy =-0.3156194E-05 0.182E-05
 d Force =-0.2364996E-04[-0.239E-04,-0.234E-04]  d Ewald  =-0.2364991E-04-0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003743    0.001486
  FORCE total and by dimension    0.025731    0.003741
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367787 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.955
    WAVPRE:  cpu time      0.4377: real time      0.4877
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135683.77 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6346: real time      0.6399
     LOOP+:  cpu time     26.3644: real time     26.6181


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1512
    SETDIJ:  cpu time      1.0164: real time      1.0213
     EDDAV:  cpu time      6.2543: real time      6.6293
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.1662: real time      0.1672
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.5960: real time      7.9785

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.2728045E-02  (-0.8677667E-04)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6720583 magnetization       0.0003933

  free energy =  -0.182336505800E+04  energy without entropy=  -0.182336505800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1804: real time      0.2137
    SETDIJ:  cpu time      1.0156: real time      1.0210
    EDDIAG:  cpu time      0.6602: real time      0.6658
  RMM-DIIS:  cpu time      3.0064: real time      3.0320
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1479: real time      0.1489
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1511: real time      5.2233

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.2018921E-02  (-0.2018457E-02)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6715050 magnetization       0.0003443

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5413
  0.5413

  free energy =  -0.182336707692E+04  energy without entropy=  -0.182336707692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1597
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      3.0962: real time      3.1234
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1967: real time      5.2375

 eigenvalue-minimisations  :  3026
 total energy-change (2. order) :-0.6854190E-03  (-0.6694000E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710116 magnetization       0.0002013

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5396
  0.5396  0.5396

  free energy =  -0.182336776234E+04  energy without entropy=  -0.182336776234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6501: real time      0.6560
  RMM-DIIS:  cpu time      2.3455: real time      2.3682
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2945: real time      4.3302

 eigenvalue-minimisations  :  2139
 total energy-change (2. order) :-0.5143843E-04  (-0.4835932E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710116 magnetization       0.0002013

  free energy =  -0.182336781378E+04  energy without entropy=  -0.182336781378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0483: real time      0.0485
    FORNL :  cpu time      1.7480: real time      1.7728
    FORCOR:  cpu time      1.2007: real time      1.2068
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781378 eV

  energy  without entropy=    -1823.36781378  energy(sigma->0) =    -1823.36781378
 
 d Force =-0.1304783E-05[-0.134E-05,-0.127E-05]  d Energy =-0.8439063E-05 0.713E-05
 d Force =-0.5595134E-04[-0.562E-04,-0.557E-04]  d Ewald  =-0.5595175E-04 0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003846    0.001514
  FORCE total and by dimension    0.026222    0.003846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.94E-06

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.4372: real time      0.5024
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135684.64 KBytes
  max/ min on nodes  :       7004.67       4275.48

    ORTHCH:  cpu time      0.6351: real time      0.6403
     LOOP+:  cpu time     27.7714: real time     28.4429


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1513
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      5.2106: real time      5.2535
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1475: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5294: real time      6.5800

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1008718E-01  (-0.1014557E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705355 magnetization      -0.0005959

  free energy =  -0.182335767516E+04  energy without entropy=  -0.182335767516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6540: real time      0.6595
  RMM-DIIS:  cpu time      3.0805: real time      3.1059
    ORTHCH:  cpu time      0.1406: real time      0.1419
       DOS:  cpu time      0.0006: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1852: real time      5.2252

 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.8198944E-02  (-0.8199583E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709482 magnetization      -0.0002236

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5178
  0.5178

  free energy =  -0.182336587410E+04  energy without entropy=  -0.182336587410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6462: real time      0.6516
  RMM-DIIS:  cpu time      3.1234: real time      3.1530
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2197: real time      5.2629

 eigenvalue-minimisations  :  3041
 total energy-change (2. order) :-0.1665262E-02  (-0.1575139E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710493 magnetization      -0.0000767

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5543
  0.5543  0.5543

  free energy =  -0.182336753936E+04  energy without entropy=  -0.182336753936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1775: real time      0.1787
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6425: real time      0.6479
  RMM-DIIS:  cpu time      2.6284: real time      2.6499
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1688: real time      0.1698
    MIXING:  cpu time      0.0090: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      4.7781: real time      4.8367

 eigenvalue-minimisations  :  2387
 total energy-change (2. order) :-0.2368705E-03  (-0.2180578E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713562 magnetization      -0.0000071

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  0.7110  0.7110  0.4698

  free energy =  -0.182336777623E+04  energy without entropy=  -0.182336777623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1743
    SETDIJ:  cpu time      1.0321: real time      1.0372
    EDDIAG:  cpu time      0.6414: real time      0.6469
  RMM-DIIS:  cpu time      2.2531: real time      2.2716
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2132: real time      4.2464

 eigenvalue-minimisations  :  1942
 total energy-change (2. order) :-0.4149530E-04  (-0.3974562E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713562 magnetization      -0.0000071

  free energy =  -0.182336781773E+04  energy without entropy=  -0.182336781773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.2146: real time      0.2158
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7534: real time      1.7677
    FORCOR:  cpu time      1.1997: real time      1.2062
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781773 eV

  energy  without entropy=    -1823.36781773  energy(sigma->0) =    -1823.36781773
 
 d Force =-0.1258649E-05[-0.131E-05,-0.121E-05]  d Energy = 0.3950714E-05-0.521E-05
 d Force =-0.8915488E-04[-0.894E-04,-0.889E-04]  d Ewald  =-0.8915464E-04-0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003914    0.001540
  FORCE total and by dimension    0.026676    0.003913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367785 eV

  maximum distance moved by ions :      0.91E-06

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.974
    WAVPRE:  cpu time      0.4356: real time      0.4936
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135685.70 KBytes
  max/ min on nodes  :       7004.67       4275.48

    ORTHCH:  cpu time      0.6348: real time      0.6398
     LOOP+:  cpu time     31.5367: real time     31.8648


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1513: real time      0.1528
    SETDIJ:  cpu time      1.0154: real time      1.0204
     EDDAV:  cpu time      5.2841: real time      5.3270
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.6043: real time      6.6546

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1497534E-01  (-0.9161799E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718331 magnetization      -0.0003572

  free energy =  -0.182335280089E+04  energy without entropy=  -0.182335280089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0164: real time      1.0216
    EDDIAG:  cpu time      0.7118: real time      0.7174
  RMM-DIIS:  cpu time      2.8949: real time      2.9194
    ORTHCH:  cpu time      0.1399: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0600: real time      5.0988

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1194651E-01  (-0.1194530E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712827 magnetization      -0.0010063

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5109
  0.5109

  free energy =  -0.182336474740E+04  energy without entropy=  -0.182336474740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1627
    SETDIJ:  cpu time      1.0139: real time      1.0192
    EDDIAG:  cpu time      0.6572: real time      0.6628
  RMM-DIIS:  cpu time      2.8737: real time      2.8981
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9848: real time      5.0325

 eigenvalue-minimisations  :  2830
 total energy-change (2. order) :-0.2656933E-02  (-0.2573637E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707971 magnetization      -0.0005613

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5326
  0.5326  0.5326

  free energy =  -0.182336740433E+04  energy without entropy=  -0.182336740433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.6427: real time      0.6480
  RMM-DIIS:  cpu time      2.5211: real time      2.5431
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6125: real time      4.6479

 eigenvalue-minimisations  :  2275
 total energy-change (2. order) :-0.3622775E-03  (-0.3528173E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710131 magnetization      -0.0004030

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  0.6832  0.6832  0.4596

  free energy =  -0.182336776661E+04  energy without entropy=  -0.182336776661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0136: real time      1.0188
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      2.2799: real time      2.3191
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2211: real time      4.2732

 eigenvalue-minimisations  :  1895
 total energy-change (2. order) :-0.4757884E-04  (-0.4694414E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710131 magnetization      -0.0004030

  free energy =  -0.182336781419E+04  energy without entropy=  -0.182336781419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1412: real time      0.1422
    FORLOC:  cpu time      0.0490: real time      0.0491
    FORNL :  cpu time      1.7281: real time      1.7411
    FORCOR:  cpu time      1.2018: real time      1.2085
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781419 eV

  energy  without entropy=    -1823.36781419  energy(sigma->0) =    -1823.36781419
 
 d Force =-0.1235003E-05[-0.130E-05,-0.117E-05]  d Energy =-0.3540030E-05 0.231E-05
 d Force =-0.1211017E-03[-0.121E-03,-0.121E-03]  d Ewald  =-0.1211016E-03-0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003996    0.001572
  FORCE total and by dimension    0.027226    0.003996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.978
    WAVPRE:  cpu time      0.4363: real time      0.4936
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.27 KBytes
  max/ min on nodes  :       7004.67       4275.80

    ORTHCH:  cpu time      0.6343: real time      0.6393
     LOOP+:  cpu time     30.9949: real time     31.3240


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1511
    SETDIJ:  cpu time      1.0166: real time      1.0214
     EDDAV:  cpu time      5.4756: real time      5.5215
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1712: real time      0.1722
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.8189: real time      6.8722

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.5458742E-02  (-0.9776235E-04)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6709018 magnetization       0.0004756

  free energy =  -0.182336230787E+04  energy without entropy=  -0.182336230787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0130: real time      1.0188
    EDDIAG:  cpu time      0.6507: real time      0.6562
  RMM-DIIS:  cpu time      3.0739: real time      3.1009
    ORTHCH:  cpu time      0.1363: real time      0.1379
       DOS:  cpu time      0.0006: real time      0.0203
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1721: real time      5.2339

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.4232956E-02  (-0.4232087E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6714283 magnetization       0.0000822

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6020

  free energy =  -0.182336654082E+04  energy without entropy=  -0.182336654082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6403: real time      0.6457
  RMM-DIIS:  cpu time      3.0542: real time      3.0807
    ORTHCH:  cpu time      0.1393: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1459: real time      5.1865

 eigenvalue-minimisations  :  2994
 total energy-change (2. order) :-0.1136820E-02  (-0.1075390E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714974 magnetization      -0.0000600

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.5747  0.5747

  free energy =  -0.182336767764E+04  energy without entropy=  -0.182336767764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1837: real time      0.1851
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.7288: real time      0.7351
  RMM-DIIS:  cpu time      2.4034: real time      2.4237
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4692: real time      4.5032

 eigenvalue-minimisations  :  2237
 total energy-change (2. order) :-0.1151215E-03  (-0.1031271E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714974 magnetization      -0.0000600

  free energy =  -0.182336779276E+04  energy without entropy=  -0.182336779276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7650: real time      1.7794
    FORCOR:  cpu time      1.2015: real time      1.2078
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779276 eV

  energy  without entropy=    -1823.36779276  energy(sigma->0) =    -1823.36779276
 
 d Force =-0.1192370E-05[-0.123E-05,-0.115E-05]  d Energy =-0.2142371E-04 0.202E-04
 d Force =-0.1523709E-03[-0.153E-03,-0.152E-03]  d Ewald  =-0.1523711E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004153    0.001593
  FORCE total and by dimension    0.027584    0.004153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.85E-06

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.918
    WAVPRE:  cpu time      0.4318: real time      0.4909
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.64 KBytes
  max/ min on nodes  :       7004.67       4275.92

    ORTHCH:  cpu time      0.6338: real time      0.6388
     LOOP+:  cpu time     27.1513: real time     27.4476


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0173: real time      1.0224
     EDDAV:  cpu time      5.6166: real time      5.6624
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.9338: real time      6.9872

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.5272378E-02  (-0.2694707E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717261 magnetization       0.0010211

  free energy =  -0.182336240526E+04  energy without entropy=  -0.182336240526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1492
    SETDIJ:  cpu time      1.0146: real time      1.0194
    EDDIAG:  cpu time      0.7181: real time      0.7239
  RMM-DIIS:  cpu time      4.3531: real time      4.3832
    ORTHCH:  cpu time      0.1406: real time      0.1423
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5236: real time      6.5684

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.4274126E-02  (-0.4273665E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710667 magnetization       0.0003187

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5797
  0.5797

  free energy =  -0.182336667939E+04  energy without entropy=  -0.182336667939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1614
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6426: real time      0.6480
  RMM-DIIS:  cpu time      3.0846: real time      3.1102
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1865: real time      5.2285

 eigenvalue-minimisations  :  3006
 total energy-change (2. order) :-0.1003476E-02  (-0.9446435E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709973 magnetization       0.0000945

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5786
  0.5786  0.5786

  free energy =  -0.182336768287E+04  energy without entropy=  -0.182336768287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0144: real time      1.0192
    EDDIAG:  cpu time      0.6414: real time      0.6468
  RMM-DIIS:  cpu time      2.4191: real time      2.4395
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3593: real time      4.3924

 eigenvalue-minimisations  :  2185
 total energy-change (2. order) :-0.1108585E-03  (-0.9952073E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709973 magnetization       0.0000945

  free energy =  -0.182336779372E+04  energy without entropy=  -0.182336779372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1440
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7275: real time      1.7408
    FORCOR:  cpu time      1.2055: real time      1.2149
    FORHAR:  cpu time      0.0616: real time      0.0620
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779372 eV

  energy  without entropy=    -1823.36779372  energy(sigma->0) =    -1823.36779372
 
 d Force =-0.1141456E-05[-0.119E-05,-0.109E-05]  d Energy = 0.9611467E-06-0.210E-05
 d Force =-0.1820088E-03[-0.182E-03,-0.182E-03]  d Ewald  =-0.1820083E-03-0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004215    0.001619
  FORCE total and by dimension    0.028037    0.004214
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.82E-06

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.946
    WAVPRE:  cpu time      0.4412: real time      0.4940
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135687.02 KBytes
  max/ min on nodes  :       7004.67       4275.98

    ORTHCH:  cpu time      0.6380: real time      0.6431
     LOOP+:  cpu time     28.5305: real time     28.8052


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0189: real time      1.0240
     EDDAV:  cpu time      5.3065: real time      5.3496
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1550
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.6323: real time      6.6829

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) : 0.1255645E-01  (-0.5047014E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714599 magnetization       0.0008040

  free energy =  -0.182335512641E+04  energy without entropy=  -0.182335512641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1502
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6502: real time      0.6558
  RMM-DIIS:  cpu time      3.2174: real time      3.2442
    ORTHCH:  cpu time      0.1381: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1482: real time      0.1492
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3184: real time      5.3606

 eigenvalue-minimisations  :  3234
 total energy-change (2. order) :-0.9100043E-02  (-0.9098842E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711856 magnetization       0.0006041

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5408
  0.5408

  free energy =  -0.182336422646E+04  energy without entropy=  -0.182336422646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6468: real time      0.6522
  RMM-DIIS:  cpu time      3.3795: real time      3.4096
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4742: real time      5.5178

 eigenvalue-minimisations  :  3388
 total energy-change (2. order) :-0.3240073E-02  (-0.3158613E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705988 magnetization       0.0002045

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5236
  0.5236  0.5236

  free energy =  -0.182336746653E+04  energy without entropy=  -0.182336746653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6394: real time      0.6449
  RMM-DIIS:  cpu time      2.6573: real time      2.6794
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1457: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7445: real time      4.7804

 eigenvalue-minimisations  :  2571
 total energy-change (2. order) :-0.2717412E-03  (-0.2567333E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709561 magnetization       0.0001394

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.7040  0.7040  0.4752

  free energy =  -0.182336773827E+04  energy without entropy=  -0.182336773827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2401: real time      0.2439
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6428: real time      0.6482
  RMM-DIIS:  cpu time      2.3660: real time      2.3861
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4008: real time      4.4362

 eigenvalue-minimisations  :  2188
 total energy-change (2. order) :-0.6858307E-04  (-0.6721136E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709561 magnetization       0.0001394

  free energy =  -0.182336780685E+04  energy without entropy=  -0.182336780685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1797: real time      0.1807
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7781: real time      1.7918
    FORCOR:  cpu time      1.1988: real time      1.2058
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780685 eV

  energy  without entropy=    -1823.36780685  energy(sigma->0) =    -1823.36780685
 
 d Force =-0.1102748E-05[-0.115E-05,-0.105E-05]  d Energy = 0.1313038E-04-0.142E-04
 d Force =-0.2097115E-03[-0.210E-03,-0.209E-03]  d Ewald  =-0.2097122E-03 0.611E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004308    0.001645
  FORCE total and by dimension    0.028494    0.004307
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.80E-06

 Prediction of Wavefunctions ALPHA= 1.937 BETA=-0.940
    WAVPRE:  cpu time      0.4356: real time      0.4854
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135687.33 KBytes
  max/ min on nodes  :       7004.67       4276.05

    ORTHCH:  cpu time      0.6331: real time      0.6383
     LOOP+:  cpu time     32.1669: real time     32.4837


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1503
    SETDIJ:  cpu time      1.0157: real time      1.0209
     EDDAV:  cpu time      5.2775: real time      5.3202
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      6.5939: real time      6.6444

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.2210688E-02  (-0.6752642E-04)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6718984 magnetization      -0.0000622

  free energy =  -0.182336552758E+04  energy without entropy=  -0.182336552758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1503
    SETDIJ:  cpu time      1.0144: real time      1.0191
    EDDIAG:  cpu time      0.6898: real time      0.6952
  RMM-DIIS:  cpu time      3.1023: real time      3.1289
    ORTHCH:  cpu time      0.1382: real time      0.1394
       DOS:  cpu time      0.0006: real time      0.0187
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2441: real time      5.3026

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.1790993E-02  (-0.1790415E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715797 magnetization       0.0000255

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260

  free energy =  -0.182336731858E+04  energy without entropy=  -0.182336731858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6435: real time      0.6491
  RMM-DIIS:  cpu time      2.9164: real time      2.9415
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1488: real time      0.1501
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0112: real time      5.0504

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.4465707E-03  (-0.4262562E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714778 magnetization       0.0000091

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459  0.6459

  free energy =  -0.182336776515E+04  energy without entropy=  -0.182336776515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1628: real time      0.1664
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6407: real time      0.6461
  RMM-DIIS:  cpu time      2.2902: real time      2.3095
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2478: real time      4.2822

 eigenvalue-minimisations  :  2082
 total energy-change (2. order) :-0.4565936E-04  (-0.4172881E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714778 magnetization       0.0000091

  free energy =  -0.182336781081E+04  energy without entropy=  -0.182336781081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7310: real time      1.7452
    FORCOR:  cpu time      1.2119: real time      1.2241
    FORHAR:  cpu time      0.0898: real time      0.0930
    MIXING:  cpu time      0.0047: real time      0.0047
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781081 eV

  energy  without entropy=    -1823.36781081  energy(sigma->0) =    -1823.36781081
 
 d Force =-0.1067598E-05[-0.112E-05,-0.101E-05]  d Energy = 0.3952315E-05-0.502E-05
 d Force =-0.2352686E-03[-0.236E-03,-0.235E-03]  d Ewald  =-0.2352681E-03-0.553E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004387    0.001670
  FORCE total and by dimension    0.028930    0.004386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.83E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.953
    WAVPRE:  cpu time      0.4443: real time      0.5142
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135688.64 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6350: real time      0.6401
     LOOP+:  cpu time     26.6632: real time     26.9638


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0178: real time      1.0228
     EDDAV:  cpu time      5.1311: real time      5.1741
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      6.4475: real time      6.4980

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.2751711E-02  (-0.1475459E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718390 magnetization      -0.0000889

  free energy =  -0.182336501344E+04  energy without entropy=  -0.182336501344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.7404: real time      0.7461
  RMM-DIIS:  cpu time      2.9086: real time      2.9322
    ORTHCH:  cpu time      0.1429: real time      0.1440
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1043: real time      5.1419

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2212250E-02  (-0.2211390E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715464 magnetization       0.0000456

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.182336722569E+04  energy without entropy=  -0.182336722569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1609
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6425: real time      0.6479
  RMM-DIIS:  cpu time      2.8380: real time      2.8611
    ORTHCH:  cpu time      0.1397: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9410: real time      4.9787

 eigenvalue-minimisations  :  2583
 total energy-change (2. order) :-0.5135123E-03  (-0.4684679E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713957 magnetization       0.0000127

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394  0.6394

  free energy =  -0.182336773920E+04  energy without entropy=  -0.182336773920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      2.2826: real time      2.3015
    ORTHCH:  cpu time      0.1397: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2251: real time      4.2567

 eigenvalue-minimisations  :  1953
 total energy-change (2. order) :-0.6499561E-04  (-0.5519124E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713957 magnetization       0.0000127

  free energy =  -0.182336780419E+04  energy without entropy=  -0.182336780419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7270: real time      1.7408
    FORCOR:  cpu time      1.2380: real time      1.2447
    FORHAR:  cpu time      0.0635: real time      0.0637
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780419 eV

  energy  without entropy=    -1823.36780419  energy(sigma->0) =    -1823.36780419
 
 d Force =-0.1045892E-05[-0.111E-05,-0.980E-06]  d Energy =-0.6612056E-05 0.557E-05
 d Force =-0.2580697E-03[-0.258E-03,-0.258E-03]  d Ewald  =-0.2580700E-03 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2110: real time      1.2183


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004515    0.001695
  FORCE total and by dimension    0.029355    0.004515
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.922
    WAVPRE:  cpu time     12.5102: real time     12.8985
    FEWALD:  cpu time      0.0173: real time      0.0174

 real space projection operators:
  total allocation   :     135689.64 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6390: real time      0.6442
     LOOP+:  cpu time     38.3629: real time     38.9641


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1517
    SETDIJ:  cpu time      1.0191: real time      1.0241
     EDDAV:  cpu time      5.3138: real time      5.3561
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6367: real time      6.6866

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.3159858E-02  (-0.7296629E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715498 magnetization      -0.0002110

  free energy =  -0.182336457934E+04  energy without entropy=  -0.182336457934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1916: real time      0.1929
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6504: real time      0.6559
  RMM-DIIS:  cpu time      3.0432: real time      3.0690
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1880: real time      5.2274

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.2450977E-02  (-0.2450376E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713444 magnetization      -0.0001456

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5600
  0.5600

  free energy =  -0.182336703032E+04  energy without entropy=  -0.182336703032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1815
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      3.0640: real time      3.0911
    ORTHCH:  cpu time      0.1401: real time      0.1411
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1591: real time      5.2297

 eigenvalue-minimisations  :  2945
 total energy-change (2. order) :-0.7087245E-03  (-0.6868012E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712288 magnetization      -0.0000051

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5378
  0.5378  0.5378

  free energy =  -0.182336773904E+04  energy without entropy=  -0.182336773904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.8226: real time      0.8436
  RMM-DIIS:  cpu time      2.3296: real time      2.3500
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4511: real time      4.4996

 eigenvalue-minimisations  :  2129
 total energy-change (2. order) :-0.6318981E-04  (-0.5848928E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712288 magnetization      -0.0000051

  free energy =  -0.182336780223E+04  energy without entropy=  -0.182336780223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7337: real time      1.7475
    FORCOR:  cpu time      1.2003: real time      1.2064
    FORHAR:  cpu time      0.0623: real time      0.0627
    MIXING:  cpu time      0.0034: real time      0.0035
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780223 eV

  energy  without entropy=    -1823.36780223  energy(sigma->0) =    -1823.36780223
 
 d Force =-0.9993092E-06[-0.103E-05,-0.972E-06]  d Energy =-0.1962318E-05 0.963E-06
 d Force =-0.2768863E-03[-0.277E-03,-0.277E-03]  d Ewald  =-0.2768861E-03-0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004561    0.001722
  FORCE total and by dimension    0.029827    0.004561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.963
    WAVPRE:  cpu time      0.4346: real time      0.4977
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135690.77 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6339: real time      0.6392
     LOOP+:  cpu time     26.9526: real time     27.2712


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      5.4827: real time      5.5268
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1511: real time      0.1519
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.8047: real time      6.8563

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.1953788E-02  (-0.6762303E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716447 magnetization       0.0002067

  free energy =  -0.182336578525E+04  energy without entropy=  -0.182336578525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1512
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6524: real time      0.6579
  RMM-DIIS:  cpu time      2.8636: real time      2.8884
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1466: real time      0.1477
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.9654: real time      5.0052

 eigenvalue-minimisations  :  2861
 total energy-change (2. order) :-0.1540696E-02  (-0.1540574E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715438 magnetization       0.0003536

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994

  free energy =  -0.182336732595E+04  energy without entropy=  -0.182336732595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6380: real time      0.6436
  RMM-DIIS:  cpu time      2.7339: real time      2.7566
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1548: real time      0.1577
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      4.8317: real time      4.8698

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.4332855E-03  (-0.4079371E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714370 magnetization       0.0001716

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903  0.5903

  free energy =  -0.182336775924E+04  energy without entropy=  -0.182336775924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1892: real time      0.1925
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6437: real time      0.6491
  RMM-DIIS:  cpu time      2.2218: real time      2.2404
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2071: real time      4.2403

 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.4796208E-04  (-0.4249357E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714370 magnetization       0.0001716

  free energy =  -0.182336780720E+04  energy without entropy=  -0.182336780720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.8006: real time      1.8143
    FORCOR:  cpu time      1.2016: real time      1.2083
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780720 eV

  energy  without entropy=    -1823.36780720  energy(sigma->0) =    -1823.36780720
 
 d Force =-0.9418192E-06[-0.998E-06,-0.885E-06]  d Energy = 0.4965608E-05-0.591E-05
 d Force =-0.2949727E-03[-0.295E-03,-0.295E-03]  d Ewald  =-0.2949729E-03 0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004675    0.001744
  FORCE total and by dimension    0.030213    0.004675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.941 BETA=-0.946
    WAVPRE:  cpu time      0.4343: real time      0.4928
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135691.89 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6314: real time      0.6365
     LOOP+:  cpu time     26.3897: real time     26.6583


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0166: real time      1.0216
     EDDAV:  cpu time      6.5579: real time      6.6106
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2028: real time      0.2040
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.9290: real time      7.9894

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.9987891E-02  (-0.1372861E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705988 magnetization       0.0017985

  free energy =  -0.182335777134E+04  energy without entropy=  -0.182335777134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1711: real time      0.1724
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6520: real time      0.6577
  RMM-DIIS:  cpu time      2.9045: real time      2.9376
    ORTHCH:  cpu time      0.1398: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0319: real time      5.0792

 eigenvalue-minimisations  :  2946
 total energy-change (2. order) :-0.8080327E-02  (-0.8080330E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710090 magnetization       0.0007315

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5232
  0.5232

  free energy =  -0.182336585167E+04  energy without entropy=  -0.182336585167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1932: real time      0.1947
    SETDIJ:  cpu time      1.0090: real time      1.0323
    EDDIAG:  cpu time      0.6448: real time      0.6507
  RMM-DIIS:  cpu time      2.9921: real time      3.0173
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1480: real time      0.1488
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1291: real time      5.1869

 eigenvalue-minimisations  :  2830
 total energy-change (2. order) :-0.1700609E-02  (-0.1581682E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711966 magnetization       0.0001620

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678  0.5678

  free energy =  -0.182336755228E+04  energy without entropy=  -0.182336755228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1626: real time      0.1668
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6885: real time      0.6944
  RMM-DIIS:  cpu time      2.3670: real time      2.3871
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.5201: real time      4.5573

 eigenvalue-minimisations  :  2117
 total energy-change (2. order) :-0.2129054E-03  (-0.1841726E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714543 magnetization       0.0000991

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6539
  0.7344  0.7344  0.4928

  free energy =  -0.182336776519E+04  energy without entropy=  -0.182336776519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6452: real time      0.6507
  RMM-DIIS:  cpu time      2.1345: real time      2.1524
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.0787: real time      4.1093

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4316451E-04  (-0.4066471E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714543 magnetization       0.0000991

  free energy =  -0.182336780835E+04  energy without entropy=  -0.182336780835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      1.7284: real time      1.7418
    FORCOR:  cpu time      1.2039: real time      1.2103
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780835 eV

  energy  without entropy=    -1823.36780835  energy(sigma->0) =    -1823.36780835
 
 d Force =-0.9103422E-06[-0.964E-06,-0.857E-06]  d Energy = 0.1152803E-05-0.206E-05
 d Force =-0.3083439E-03[-0.309E-03,-0.308E-03]  d Ewald  =-0.3083442E-03 0.320E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004777    0.001770
  FORCE total and by dimension    0.030649    0.004776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367786 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.947
    WAVPRE:  cpu time      0.4425: real time      0.4964
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135691.89 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6364: real time      0.6415
     LOOP+:  cpu time     32.2120: real time     32.5436


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0161: real time      1.0211
     EDDAV:  cpu time      5.8948: real time      5.9470
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.2098: real time      7.2696

 eigenvalue-minimisations  :  3396
 total energy-change (2. order) : 0.1399607E-01  (-0.1639615E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710858 magnetization      -0.0010093

  free energy =  -0.182335376912E+04  energy without entropy=  -0.182335376912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1504
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6503: real time      0.6557
  RMM-DIIS:  cpu time      3.0431: real time      3.0686
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1423: real time      5.1815

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1063208E-01  (-0.1063110E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711031 magnetization       0.0000807

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5292
  0.5292

  free energy =  -0.182336440120E+04  energy without entropy=  -0.182336440120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1836
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      3.0178: real time      3.0429
    ORTHCH:  cpu time      0.1379: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1819: real time      0.1864
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1440: real time      5.2221

 eigenvalue-minimisations  :  2926
 total energy-change (2. order) :-0.3075540E-02  (-0.2968738E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707738 magnetization       0.0000773

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5200
  0.5200  0.5200

  free energy =  -0.182336747674E+04  energy without entropy=  -0.182336747674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1484
    SETDIJ:  cpu time      1.0302: real time      1.0359
    EDDIAG:  cpu time      0.6436: real time      0.6491
  RMM-DIIS:  cpu time      2.4071: real time      2.4273
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1882: real time      0.1960
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.5575: real time      4.5990

 eigenvalue-minimisations  :  2217
 total energy-change (2. order) :-0.2603613E-03  (-0.2469404E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711008 magnetization       0.0000672

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6994  0.6994  0.4722

  free energy =  -0.182336773710E+04  energy without entropy=  -0.182336773710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1984: real time      0.2004
    SETDIJ:  cpu time      1.0193: real time      1.0267
    EDDIAG:  cpu time      0.6435: real time      0.6488
  RMM-DIIS:  cpu time      2.2104: real time      2.2293
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2092: real time      4.2438

 eigenvalue-minimisations  :  1949
 total energy-change (2. order) :-0.6729594E-04  (-0.6606661E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711008 magnetization       0.0000672

  free energy =  -0.182336780440E+04  energy without entropy=  -0.182336780440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7258: real time      1.7391
    FORCOR:  cpu time      1.2022: real time      1.2080
    FORHAR:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780440 eV

  energy  without entropy=    -1823.36780440  energy(sigma->0) =    -1823.36780440
 
 d Force =-0.8526344E-06[-0.885E-06,-0.820E-06]  d Energy =-0.3952482E-05 0.310E-05
 d Force =-0.3187451E-03[-0.319E-03,-0.318E-03]  d Ewald  =-0.3187448E-03-0.386E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004917    0.001797
  FORCE total and by dimension    0.031125    0.004915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.92E-06

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.940
    WAVPRE:  cpu time      0.4334: real time      0.4934
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135691.27 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6313: real time      0.6364
     LOOP+:  cpu time     31.7698: real time     32.1275


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0160: real time      1.0207
     EDDAV:  cpu time      5.4101: real time      5.4524
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1470: real time      0.1478
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.7265: real time      6.7760

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.2194780E-02  (-0.6919051E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719150 magnetization       0.0001159

  free energy =  -0.182336554232E+04  energy without entropy=  -0.182336554232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0152: real time      1.0203
    EDDIAG:  cpu time      0.6639: real time      0.6695
  RMM-DIIS:  cpu time      2.9097: real time      2.9343
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0245: real time      5.0630

 eigenvalue-minimisations  :  2924
 total energy-change (2. order) :-0.1769204E-02  (-0.1768138E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716238 magnetization       0.0001293

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  0.6124

  free energy =  -0.182336731153E+04  energy without entropy=  -0.182336731153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1860: real time      0.1872
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6433: real time      0.6487
  RMM-DIIS:  cpu time      2.8516: real time      2.8794
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.9800: real time      5.0213

 eigenvalue-minimisations  :  2721
 total energy-change (2. order) :-0.4491762E-03  (-0.4337100E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714309 magnetization       0.0000715

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6232
  0.6232  0.6232

  free energy =  -0.182336776070E+04  energy without entropy=  -0.182336776070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1615: real time      0.1711
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6434: real time      0.6490
  RMM-DIIS:  cpu time      2.2611: real time      2.2809
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2189: real time      4.2599

 eigenvalue-minimisations  :  1970
 total energy-change (2. order) :-0.4509428E-04  (-0.4239069E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714309 magnetization       0.0000715

  free energy =  -0.182336780580E+04  energy without entropy=  -0.182336780580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0498: real time      0.0499
    FORNL :  cpu time      1.7293: real time      1.7434
    FORCOR:  cpu time      1.2004: real time      1.2069
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780580 eV

  energy  without entropy=    -1823.36780580  energy(sigma->0) =    -1823.36780580
 
 d Force =-0.7950586E-06[-0.851E-06,-0.739E-06]  d Energy = 0.1398497E-05-0.219E-05
 d Force =-0.3277586E-03[-0.328E-03,-0.327E-03]  d Ewald  =-0.3277586E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005012    0.001814
  FORCE total and by dimension    0.031417    0.005011
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367785 eV

  maximum distance moved by ions :      0.91E-06

 Prediction of Wavefunctions ALPHA= 1.928 BETA=-0.935
    WAVPRE:  cpu time      0.4312: real time      0.4983
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135690.77 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6371: real time      0.6423
     LOOP+:  cpu time     26.4625: real time     26.7387


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1513
    SETDIJ:  cpu time      1.0158: real time      1.0208
     EDDAV:  cpu time      5.4695: real time      5.5138
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1508: real time      0.1518
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.7914: real time      6.8432

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.1677449E-01  (-0.1476036E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692763 magnetization       0.0021254

  free energy =  -0.182335098621E+04  energy without entropy=  -0.182335098621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6495: real time      0.6548
  RMM-DIIS:  cpu time      2.8874: real time      2.9119
    ORTHCH:  cpu time      0.1492: real time      0.1502
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9983: real time      5.0364

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1387279E-01  (-0.1387330E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703606 magnetization       0.0008456

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5286
  0.5286

  free energy =  -0.182336485900E+04  energy without entropy=  -0.182336485900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1501
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6451: real time      0.6505
  RMM-DIIS:  cpu time      2.7802: real time      2.8036
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8731: real time      4.9104

 eigenvalue-minimisations  :  2689
 total energy-change (2. order) :-0.2491192E-02  (-0.2174374E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709601 magnetization       0.0002130

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  0.5958  0.5958

  free energy =  -0.182336735019E+04  energy without entropy=  -0.182336735019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1604: real time      0.1627
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6499: real time      0.6558
  RMM-DIIS:  cpu time      2.4116: real time      2.4375
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.5243: real time      4.5652

 eigenvalue-minimisations  :  2169
 total energy-change (2. order) :-0.3709568E-03  (-0.3044873E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713174 magnetization       0.0000809

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.7772  0.7772  0.5007

  free energy =  -0.182336772115E+04  energy without entropy=  -0.182336772115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0122: real time      1.0179
    EDDIAG:  cpu time      0.6428: real time      0.6485
  RMM-DIIS:  cpu time      2.2458: real time      2.2650
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1872: real time      4.2201

 eigenvalue-minimisations  :  1854
 total energy-change (2. order) :-0.7507009E-04  (-0.6888554E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713174 magnetization       0.0000809

  free energy =  -0.182336779622E+04  energy without entropy=  -0.182336779622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7312: real time      1.7447
    FORCOR:  cpu time      1.2033: real time      1.2092
    FORHAR:  cpu time      0.0630: real time      0.0634
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779622 eV

  energy  without entropy=    -1823.36779622  energy(sigma->0) =    -1823.36779622
 
 d Force =-0.7555007E-06[-0.806E-06,-0.705E-06]  d Energy =-0.9579104E-05 0.882E-05
 d Force =-0.3313224E-03[-0.332E-03,-0.331E-03]  d Ewald  =-0.3313226E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005046    0.001836
  FORCE total and by dimension    0.031804    0.005046
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.959
    WAVPRE:  cpu time      0.4356: real time      0.5206
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135689.95 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6388: real time      0.6447
     LOOP+:  cpu time     30.8961: real time     31.2194


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      5.7185: real time      5.7634
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1493: real time      0.1502
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.0373: real time      7.0897

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.1526992E-02  (-0.3353262E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713761 magnetization      -0.0000314

  free energy =  -0.182336619416E+04  energy without entropy=  -0.182336619416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1519
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6572: real time      0.6627
  RMM-DIIS:  cpu time      3.0121: real time      3.0391
    ORTHCH:  cpu time      0.1446: real time      0.1457
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.1284: real time      5.1692

 eigenvalue-minimisations  :  3017
 total energy-change (2. order) :-0.1218943E-02  (-0.1217747E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714447 magnetization      -0.0000426

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  0.6310

  free energy =  -0.182336741310E+04  energy without entropy=  -0.182336741310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0148: real time      1.0199
    EDDIAG:  cpu time      0.6424: real time      0.6478
  RMM-DIIS:  cpu time      2.8947: real time      2.9192
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9863: real time      5.0246

 eigenvalue-minimisations  :  2767
 total energy-change (2. order) :-0.3504862E-03  (-0.3335944E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714750 magnetization       0.0000132

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452  0.6452

  free energy =  -0.182336776358E+04  energy without entropy=  -0.182336776358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2065: real time      0.2083
    SETDIJ:  cpu time      1.0167: real time      1.0246
    EDDIAG:  cpu time      0.6467: real time      0.6522
  RMM-DIIS:  cpu time      2.2179: real time      2.2367
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2265: real time      4.2615

 eigenvalue-minimisations  :  2010
 total energy-change (2. order) :-0.4013677E-04  (-0.3645834E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714750 magnetization       0.0000132

  free energy =  -0.182336780372E+04  energy without entropy=  -0.182336780372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.8445: real time      1.8642
    FORCOR:  cpu time      1.2034: real time      1.2098
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780372 eV

  energy  without entropy=    -1823.36780372  energy(sigma->0) =    -1823.36780372
 
 d Force =-0.6910656E-06[-0.727E-06,-0.655E-06]  d Energy = 0.7503993E-05-0.820E-05
 d Force =-0.3316713E-03[-0.332E-03,-0.331E-03]  d Ewald  =-0.3316707E-03-0.553E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2111: real time      1.2179


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005111    0.001848
  FORCE total and by dimension    0.032014    0.005111
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.937
    WAVPRE:  cpu time      0.4368: real time      0.4893
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135689.08 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6354: real time      0.6425
     LOOP+:  cpu time     27.0258: real time     27.2933


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0178: real time      1.0230
     EDDAV:  cpu time      5.3311: real time      5.3743
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1531: real time      0.1547
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.6557: real time      6.7073

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2339371E-02  (-0.1770429E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6725009 magnetization       0.0000663

  free energy =  -0.182336542421E+04  energy without entropy=  -0.182336542421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0138: real time      1.0195
    EDDIAG:  cpu time      0.7341: real time      0.7398
  RMM-DIIS:  cpu time      2.9770: real time      3.0021
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1474: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1607: real time      5.2005

 eigenvalue-minimisations  :  2959
 total energy-change (2. order) :-0.1747495E-02  (-0.1747380E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717063 magnetization      -0.0002121

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  0.5926

  free energy =  -0.182336717171E+04  energy without entropy=  -0.182336717171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0148: real time      1.0204
    EDDIAG:  cpu time      0.6566: real time      0.6621
  RMM-DIIS:  cpu time      2.8593: real time      2.8825
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      4.9678: real time      5.0054

 eigenvalue-minimisations  :  2665
 total energy-change (2. order) :-0.5928333E-03  (-0.5873728E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712738 magnetization      -0.0000529

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5463
  0.5463  0.5463

  free energy =  -0.182336776454E+04  energy without entropy=  -0.182336776454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1494
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6443: real time      0.6496
  RMM-DIIS:  cpu time      2.2218: real time      2.2419
    ORTHCH:  cpu time      0.1385: real time      0.1397
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.1668: real time      4.2000

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.3797028E-04  (-0.3778397E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712738 magnetization      -0.0000529

  free energy =  -0.182336780251E+04  energy without entropy=  -0.182336780251E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1428
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7268: real time      1.7413
    FORCOR:  cpu time      1.2024: real time      1.2085
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780251 eV

  energy  without entropy=    -1823.36780251  energy(sigma->0) =    -1823.36780251
 
 d Force =-0.6266840E-06[-0.677E-06,-0.576E-06]  d Energy =-0.1209606E-05 0.583E-06
 d Force =-0.3291384E-03[-0.329E-03,-0.329E-03]  d Ewald  =-0.3291388E-03 0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2129: real time      1.2197


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005208    0.001871
  FORCE total and by dimension    0.032415    0.005207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.85E-06

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.972
    WAVPRE:  cpu time      0.4328: real time      0.4858
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135688.89 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6346: real time      0.6398
     LOOP+:  cpu time     26.4791: real time     26.7343


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0200: real time      1.0250
     EDDAV:  cpu time      5.0683: real time      5.1100
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3900: real time      6.4394

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.7669177E-03  (-0.2258057E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718334 magnetization      -0.0001759

  free energy =  -0.182336699762E+04  energy without entropy=  -0.182336699762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0198: real time      1.0252
    EDDIAG:  cpu time      0.6542: real time      0.6595
  RMM-DIIS:  cpu time      2.9810: real time      3.0054
    ORTHCH:  cpu time      0.1554: real time      0.1567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1693: real time      0.1703
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1324: real time      5.1711

 eigenvalue-minimisations  :  2863
 total energy-change (2. order) :-0.6189038E-03  (-0.6190289E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715942 magnetization      -0.0000749

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.182336761653E+04  energy without entropy=  -0.182336761653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6419: real time      0.6475
  RMM-DIIS:  cpu time      2.7776: real time      2.8012
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7196: real time      4.7561

 eigenvalue-minimisations  :  2625
 total energy-change (2. order) :-0.1738805E-03  (-0.1702950E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715942 magnetization      -0.0000749

  free energy =  -0.182336779041E+04  energy without entropy=  -0.182336779041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1444: real time      0.1452
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7296: real time      1.7437
    FORCOR:  cpu time      1.2005: real time      1.2065
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779041 eV

  energy  without entropy=    -1823.36779041  energy(sigma->0) =    -1823.36779041
 
 d Force =-0.5702216E-06[-0.618E-06,-0.523E-06]  d Energy =-0.1210366E-04 0.115E-04
 d Force =-0.3220195E-03[-0.322E-03,-0.322E-03]  d Ewald  =-0.3220196E-03 0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2107: real time      1.2175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005329    0.001888
  FORCE total and by dimension    0.032709    0.005328
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.83E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
    WAVPRE:  cpu time      0.4392: real time      0.5011
    FEWALD:  cpu time      0.0067: real time      0.0069

 real space projection operators:
  total allocation   :     135688.83 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6347: real time      0.6398
     LOOP+:  cpu time     21.7647: real time     21.9984


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      5.2874: real time      5.3401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.6018: real time      6.6622

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.2995819E-02  (-0.8436894E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712222 magnetization      -0.0005686

  free energy =  -0.182336462071E+04  energy without entropy=  -0.182336462071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1808
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6510: real time      0.6566
  RMM-DIIS:  cpu time      2.8668: real time      2.8909
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9769: real time      5.0389

 eigenvalue-minimisations  :  2889
 total energy-change (2. order) :-0.2466916E-02  (-0.2466956E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714430 magnetization      -0.0002758

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5494
  0.5494

  free energy =  -0.182336708762E+04  energy without entropy=  -0.182336708762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1521: real time      0.1534
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6444: real time      0.6498
  RMM-DIIS:  cpu time      2.8142: real time      2.8375
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9101: real time      4.9474

 eigenvalue-minimisations  :  2741
 total energy-change (2. order) :-0.6014730E-03  (-0.5605785E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713946 magnetization      -0.0000895

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5527
  0.5527  0.5527

  free energy =  -0.182336768910E+04  energy without entropy=  -0.182336768910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      2.4512: real time      2.4713
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3963: real time      4.4293

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.9760039E-04  (-0.8825458E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713946 magnetization      -0.0000895

  free energy =  -0.182336778670E+04  energy without entropy=  -0.182336778670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7287: real time      1.7427
    FORCOR:  cpu time      1.2018: real time      1.2082
    FORHAR:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778670 eV

  energy  without entropy=    -1823.36778670  energy(sigma->0) =    -1823.36778670
 
 d Force =-0.4797472E-06[-0.501E-06,-0.459E-06]  d Energy =-0.3709836E-05 0.323E-05
 d Force =-0.3104607E-03[-0.311E-03,-0.310E-03]  d Ewald  =-0.3104608E-03 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2214: real time      1.2280


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005355    0.001896
  FORCE total and by dimension    0.032831    0.005355
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.81E-06

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.988
    WAVPRE:  cpu time     12.6101: real time     13.1356
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135688.83 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6368: real time      0.6418
     LOOP+:  cpu time     38.5886: real time     39.3595


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0180: real time      1.0231
     EDDAV:  cpu time      5.0947: real time      5.1360
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      6.4137: real time      6.4625

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.5408427E-03  (-0.3226055E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6721866 magnetization       0.0001911

  free energy =  -0.182336714826E+04  energy without entropy=  -0.182336714826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.7580: real time      0.7637
  RMM-DIIS:  cpu time      2.9876: real time      3.0128
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1962: real time      5.2353

 eigenvalue-minimisations  :  2945
 total energy-change (2. order) :-0.4842396E-03  (-0.4836405E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718245 magnetization       0.0001851

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.182336763249E+04  energy without entropy=  -0.182336763249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6492: real time      0.6547
  RMM-DIIS:  cpu time      2.6520: real time      2.6755
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5995: real time      4.6357

 eigenvalue-minimisations  :  2518
 total energy-change (2. order) :-0.1533879E-03  (-0.1494079E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718245 magnetization       0.0001851

  free energy =  -0.182336778588E+04  energy without entropy=  -0.182336778588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7244: real time      1.7376
    FORCOR:  cpu time      1.2038: real time      1.2098
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778588 eV

  energy  without entropy=    -1823.36778588  energy(sigma->0) =    -1823.36778588
 
 d Force =-0.4059595E-06[-0.472E-06,-0.340E-06]  d Energy =-0.8156057E-06 0.410E-06
 d Force =-0.2969930E-03[-0.297E-03,-0.297E-03]  d Ewald  =-0.2969931E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005380    0.001910
  FORCE total and by dimension    0.033088    0.005379
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367786  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.78E-06

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.013
    WAVPRE:  cpu time      0.4268: real time      0.5290
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135688.83 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6328: real time      0.6378
     LOOP+:  cpu time     21.7112: real time     21.9864


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1875: real time      0.1893
    SETDIJ:  cpu time      1.0258: real time      1.0309
     EDDAV:  cpu time      5.2716: real time      5.3131
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1508: real time      0.1517
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      6.6401: real time      6.6896

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.1945741E-02  (-0.8626966E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714330 magnetization       0.0003245

  free energy =  -0.182336568675E+04  energy without entropy=  -0.182336568675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1731: real time      0.1772
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6508: real time      0.6563
  RMM-DIIS:  cpu time      2.7470: real time      2.7705
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8728: real time      4.9128

 eigenvalue-minimisations  :  2717
 total energy-change (2. order) :-0.1670851E-02  (-0.1670362E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714554 magnetization       0.0001180

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5474
  0.5474

  free energy =  -0.182336735760E+04  energy without entropy=  -0.182336735760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0153: real time      1.0201
    EDDIAG:  cpu time      0.6467: real time      0.6521
  RMM-DIIS:  cpu time      2.6018: real time      2.6236
    ORTHCH:  cpu time      0.1494: real time      0.1505
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.7111: real time      4.7462

 eigenvalue-minimisations  :  2446
 total energy-change (2. order) :-0.3968284E-03  (-0.3729507E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714125 magnetization       0.0000271

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6044
  0.6044  0.6044

  free energy =  -0.182336775443E+04  energy without entropy=  -0.182336775443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0133: real time      1.0177
    EDDIAG:  cpu time      0.7896: real time      0.7957
  RMM-DIIS:  cpu time      2.2031: real time      2.2214
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2914: real time      4.3225

 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.4726950E-04  (-0.4270967E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714125 magnetization       0.0000271

  free energy =  -0.182336780170E+04  energy without entropy=  -0.182336780170E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1420
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7298: real time      1.7431
    FORCOR:  cpu time      1.2020: real time      1.2087
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780170 eV

  energy  without entropy=    -1823.36780170  energy(sigma->0) =    -1823.36780170
 
 d Force =-0.3394622E-06[-0.375E-06,-0.304E-06]  d Energy = 0.1582011E-04-0.162E-04
 d Force =-0.2777963E-03[-0.278E-03,-0.278E-03]  d Ewald  =-0.2777960E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005403    0.001917
  FORCE total and by dimension    0.033199    0.005403
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.76E-06

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
    WAVPRE:  cpu time      0.4346: real time      0.4908
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135688.83 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6336: real time      0.6389
     LOOP+:  cpu time     26.0275: real time     26.2904


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1508
    SETDIJ:  cpu time      1.0178: real time      1.0225
     EDDAV:  cpu time      5.2810: real time      5.3244
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1522: real time      0.1532
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.6044: real time      6.6550

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.5986409E-02  (-0.1288999E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714933 magnetization       0.0007184

  free energy =  -0.182336176802E+04  energy without entropy=  -0.182336176802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0143: real time      1.0188
    EDDIAG:  cpu time      0.6542: real time      0.6597
  RMM-DIIS:  cpu time      3.0595: real time      3.0856
    ORTHCH:  cpu time      0.1385: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1641: real time      5.2038

 eigenvalue-minimisations  :  3068
 total energy-change (2. order) :-0.4521292E-02  (-0.4521738E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713607 magnetization       0.0001694

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5456
  0.5456

  free energy =  -0.182336628932E+04  energy without entropy=  -0.182336628932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1621: real time      0.1646
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6382: real time      0.6435
  RMM-DIIS:  cpu time      2.8732: real time      2.8972
    ORTHCH:  cpu time      0.1479: real time      0.1491
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1569: real time      1.1626
    MIXING:  cpu time      0.1583: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      6.1516: real time      6.1960

 eigenvalue-minimisations  :  2730
 total energy-change (2. order) :-0.1318643E-02  (-0.1249637E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712794 magnetization       0.0000917

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5697
  0.5697  0.5697

  free energy =  -0.182336760796E+04  energy without entropy=  -0.182336760796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1554
    SETDIJ:  cpu time      1.0245: real time      1.0292
    EDDIAG:  cpu time      0.7581: real time      0.7639
  RMM-DIIS:  cpu time      2.3956: real time      2.4156
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4704: real time      4.5036

 eigenvalue-minimisations  :  2141
 total energy-change (2. order) :-0.1618080E-03  (-0.1463245E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712794 magnetization       0.0000917

  free energy =  -0.182336776977E+04  energy without entropy=  -0.182336776977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7251: real time      1.7383
    FORCOR:  cpu time      1.2037: real time      1.2097
    FORHAR:  cpu time      0.0618: real time      0.0620
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776977 eV

  energy  without entropy=    -1823.36776977  energy(sigma->0) =    -1823.36776977
 
 d Force =-0.2184965E-06[-0.233E-06,-0.204E-06]  d Energy =-0.3193582E-04 0.317E-04
 d Force =-0.2548864E-03[-0.255E-03,-0.255E-03]  d Ewald  =-0.2548863E-03-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005440    0.001917
  FORCE total and by dimension    0.033204    0.005438
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367770  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.74E-06

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.979
    WAVPRE:  cpu time      0.4269: real time      0.4867
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135688.83 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6355: real time      0.6406
     LOOP+:  cpu time     27.8957: real time     28.1723


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1499
    SETDIJ:  cpu time      1.0162: real time      1.0208
     EDDAV:  cpu time      5.3867: real time      5.4309
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1521: real time      0.1531
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.7089: real time      6.7600

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6213051E-02  (-0.1159956E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714115 magnetization       0.0004310

  free energy =  -0.182336139491E+04  energy without entropy=  -0.182336139491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0142: real time      1.0188
    EDDIAG:  cpu time      0.6518: real time      0.6571
  RMM-DIIS:  cpu time      3.0150: real time      3.0469
    ORTHCH:  cpu time      0.1279: real time      0.1449
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1065: real time      5.1676

 eigenvalue-minimisations  :  2985
 total energy-change (2. order) :-0.4847583E-02  (-0.4847298E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712515 magnetization       0.0004575

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5397
  0.5397

  free energy =  -0.182336624249E+04  energy without entropy=  -0.182336624249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0144: real time      1.0190
    EDDIAG:  cpu time      0.6412: real time      0.6474
  RMM-DIIS:  cpu time      2.9279: real time      2.9534
    ORTHCH:  cpu time      0.1412: real time      0.1428
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.0226: real time      5.0627

 eigenvalue-minimisations  :  2865
 total energy-change (2. order) :-0.1391355E-02  (-0.1344901E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711748 magnetization       0.0002402

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5466
  0.5466  0.5466

  free energy =  -0.182336763385E+04  energy without entropy=  -0.182336763385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1667: real time      0.1711
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6436: real time      0.6492
  RMM-DIIS:  cpu time      2.4380: real time      2.4585
    ORTHCH:  cpu time      0.1768: real time      0.1780
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4381: real time      4.4748

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1385167E-03  (-0.1291456E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711748 magnetization       0.0002402

  free energy =  -0.182336777236E+04  energy without entropy=  -0.182336777236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1688: real time      0.1699
    FORLOC:  cpu time      0.0507: real time      0.0509
    FORNL :  cpu time      1.7886: real time      1.8028
    FORCOR:  cpu time      1.2216: real time      1.2276
    FORHAR:  cpu time      0.0622: real time      0.0625
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777236 eV

  energy  without entropy=    -1823.36777236  energy(sigma->0) =    -1823.36777236
 
 d Force =-0.1006190E-06[-0.139E-06,-0.623E-07]  d Energy = 0.2595509E-05-0.270E-05
 d Force =-0.2312815E-03[-0.231E-03,-0.231E-03]  d Ewald  =-0.2312813E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005479    0.001920
  FORCE total and by dimension    0.033251    0.005478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367772  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.72E-06

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
    WAVPRE:  cpu time      0.4379: real time      0.4929
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135688.93 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6343: real time      0.6394
     LOOP+:  cpu time     26.9028: real time     27.1853


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0168: real time      1.0217
     EDDAV:  cpu time      5.1742: real time      5.2177
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1537: real time      0.1552
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4966: real time      6.5480

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.5985357E-02  (-0.7800362E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705693 magnetization      -0.0010631

  free energy =  -0.182336164849E+04  energy without entropy=  -0.182336164849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1507
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6555: real time      0.6610
  RMM-DIIS:  cpu time      2.9881: real time      3.0134
    ORTHCH:  cpu time      0.1362: real time      0.1372
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1486: real time      0.1496
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0952: real time      5.1343

 eigenvalue-minimisations  :  3014
 total energy-change (2. order) :-0.4904058E-02  (-0.4903073E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710888 magnetization      -0.0003489

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5495
  0.5495

  free energy =  -0.182336655255E+04  energy without entropy=  -0.182336655255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0152: real time      1.0200
    EDDIAG:  cpu time      0.7786: real time      0.7856
  RMM-DIIS:  cpu time      2.8517: real time      2.8768
    ORTHCH:  cpu time      0.1416: real time      0.1426
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1487: real time      0.1501
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0870: real time      5.1277

 eigenvalue-minimisations  :  2769
 total energy-change (2. order) :-0.1100348E-02  (-0.1009485E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712961 magnetization      -0.0000208

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5925
  0.5925  0.5925

  free energy =  -0.182336765289E+04  energy without entropy=  -0.182336765289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1630: real time      0.1653
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6443: real time      0.6499
  RMM-DIIS:  cpu time      2.3544: real time      2.3741
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3131: real time      4.3467

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.1249325E-03  (-0.1088005E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712961 magnetization      -0.0000208

  free energy =  -0.182336777783E+04  energy without entropy=  -0.182336777783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1426
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7263: real time      1.7403
    FORCOR:  cpu time      1.2413: real time      1.2472
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777783 eV

  energy  without entropy=    -1823.36777783  energy(sigma->0) =    -1823.36777783
 
 d Force = 0.4824055E-08[-0.251E-07, 0.348E-07]  d Energy = 0.5464834E-05-0.546E-05
 d Force =-0.2052903E-03[-0.205E-03,-0.205E-03]  d Ewald  =-0.2052910E-03 0.618E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005450    0.001917
  FORCE total and by dimension    0.033201    0.005450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367778  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.71E-06

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
    WAVPRE:  cpu time      0.4767: real time      0.5316
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135689.70 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.7004: real time      0.7057
     LOOP+:  cpu time     26.6501: real time     26.9073


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1512
    SETDIJ:  cpu time      1.0166: real time      1.0216
     EDDAV:  cpu time      5.7918: real time      5.8402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1524: real time      0.1533
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      7.1150: real time      7.1708

 eigenvalue-minimisations  :  3654
 total energy-change (2. order) : 0.1809433E-01  (-0.9316109E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711330 magnetization      -0.0008128

  free energy =  -0.182334955856E+04  energy without entropy=  -0.182334955856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1511
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.6519: real time      0.6574
  RMM-DIIS:  cpu time      3.1041: real time      3.1305
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1485
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2070: real time      5.2472

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.1433028E-01  (-0.1432813E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710732 magnetization       0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5327
  0.5327

  free energy =  -0.182336388884E+04  energy without entropy=  -0.182336388884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      3.2128: real time      3.2437
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3018: real time      5.3461

 eigenvalue-minimisations  :  3135
 total energy-change (2. order) :-0.3468503E-02  (-0.3370482E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707827 magnetization       0.0001660

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5467
  0.5467  0.5467

  free energy =  -0.182336735735E+04  energy without entropy=  -0.182336735735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6394: real time      0.6456
  RMM-DIIS:  cpu time      2.6683: real time      2.6906
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7561: real time      4.7927

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) :-0.3884126E-03  (-0.3809147E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710700 magnetization       0.0001513

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.7172  0.7172  0.4848

  free energy =  -0.182336774576E+04  energy without entropy=  -0.182336774576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1520
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6441: real time      0.6497
  RMM-DIIS:  cpu time      2.3067: real time      2.3257
    ORTHCH:  cpu time      0.1394: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2561: real time      4.2880

 eigenvalue-minimisations  :  2076
 total energy-change (2. order) :-0.5373103E-04  (-0.5325736E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710700 magnetization       0.0001513

  free energy =  -0.182336779949E+04  energy without entropy=  -0.182336779949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7801: real time      1.7934
    FORCOR:  cpu time      1.2031: real time      1.2092
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779949 eV

  energy  without entropy=    -1823.36779949  energy(sigma->0) =    -1823.36779949
 
 d Force = 0.1222463E-06[ 0.941E-07, 0.150E-06]  d Energy = 0.2166296E-04-0.215E-04
 d Force =-0.1770010E-03[-0.177E-03,-0.177E-03]  d Ewald  =-0.1770006E-03-0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2112: real time      1.2177


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005450    0.001911
  FORCE total and by dimension    0.033103    0.005449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.68E-06

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.976
    WAVPRE:  cpu time      0.4302: real time      0.4885
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135692.45 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6323: real time      0.6374
     LOOP+:  cpu time     32.2186: real time     32.5257


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1479
    SETDIJ:  cpu time      1.0152: real time      1.0201
     EDDAV:  cpu time      5.1854: real time      5.2276
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1492: real time      0.1501
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.5008: real time      6.5502

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.1118859E-02  (-0.3949404E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717251 magnetization       0.0001078

  free energy =  -0.182336662690E+04  energy without entropy=  -0.182336662690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1504
    SETDIJ:  cpu time      1.0153: real time      1.0203
    EDDIAG:  cpu time      0.6490: real time      0.6544
  RMM-DIIS:  cpu time      2.9992: real time      3.0270
    ORTHCH:  cpu time      0.1390: real time      0.1401
       DOS:  cpu time      0.0005: real time      0.0120
    CHARGE:  cpu time      0.1460: real time      0.1471
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1012: real time      5.1542

 eigenvalue-minimisations  :  2995
 total energy-change (2. order) :-0.8778148E-03  (-0.8771553E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716664 magnetization       0.0000069

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.182336750471E+04  energy without entropy=  -0.182336750471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6430: real time      0.6484
  RMM-DIIS:  cpu time      2.8705: real time      2.8957
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1488: real time      0.1500
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9678: real time      5.0070

 eigenvalue-minimisations  :  2671
 total energy-change (2. order) :-0.2712151E-03  (-0.2613293E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715681 magnetization       0.0000204

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  0.6988  0.6988

  free energy =  -0.182336777593E+04  energy without entropy=  -0.182336777593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0151: real time      1.0200
    EDDIAG:  cpu time      0.6426: real time      0.6480
  RMM-DIIS:  cpu time      3.3231: real time      3.3460
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.2687: real time      5.3044

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2978752E-04  (-0.2785048E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715681 magnetization       0.0000204

  free energy =  -0.182336780572E+04  energy without entropy=  -0.182336780572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7296: real time      1.7430
    FORCOR:  cpu time      1.2150: real time      1.2209
    FORHAR:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780572 eV

  energy  without entropy=    -1823.36780572  energy(sigma->0) =    -1823.36780572
 
 d Force = 0.2275602E-06[ 0.184E-06, 0.271E-06]  d Energy = 0.6227128E-05-0.600E-05
 d Force =-0.1465955E-03[-0.147E-03,-0.146E-03]  d Ewald  =-0.1465957E-03 0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2134: real time      1.2197


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005417    0.001886
  FORCE total and by dimension    0.032674    0.005416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367788 eV

  maximum distance moved by ions :      0.66E-06

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
    WAVPRE:  cpu time      0.5804: real time      0.6399
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135692.55 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6326: real time      0.6379
     LOOP+:  cpu time     27.5303: real time     27.8057


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1514
    SETDIJ:  cpu time      1.0157: real time      1.0207
     EDDAV:  cpu time      5.1855: real time      5.2284
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1522: real time      0.1531
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.5084: real time      6.5588

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.2332026E-02  (-0.9042074E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6719272 magnetization      -0.0003970

  free energy =  -0.182336544390E+04  energy without entropy=  -0.182336544390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1507
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6498: real time      0.6552
  RMM-DIIS:  cpu time      3.0762: real time      3.1098
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1780: real time      5.2251

 eigenvalue-minimisations  :  3054
 total energy-change (2. order) :-0.1825531E-02  (-0.1824644E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715075 magnetization      -0.0000321

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5762
  0.5762

  free energy =  -0.182336726944E+04  energy without entropy=  -0.182336726944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1600
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6437: real time      0.6494
  RMM-DIIS:  cpu time      2.9471: real time      2.9726
    ORTHCH:  cpu time      0.1440: real time      0.1452
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0563: real time      5.0961

 eigenvalue-minimisations  :  2821
 total energy-change (2. order) :-0.4711100E-03  (-0.4506627E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713447 magnetization       0.0000239

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  0.6197  0.6197

  free energy =  -0.182336774055E+04  energy without entropy=  -0.182336774055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1511
    SETDIJ:  cpu time      1.0106: real time      1.0205
    EDDIAG:  cpu time      0.6404: real time      0.6458
  RMM-DIIS:  cpu time      2.2876: real time      2.3070
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2262: real time      4.2631

 eigenvalue-minimisations  :  2098
 total energy-change (2. order) :-0.5747229E-04  (-0.5201795E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713447 magnetization       0.0000239

  free energy =  -0.182336779802E+04  energy without entropy=  -0.182336779802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1432: real time      0.1441
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7095: real time      1.7409
    FORCOR:  cpu time      1.2029: real time      1.2086
    FORHAR:  cpu time      0.0614: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779802 eV

  energy  without entropy=    -1823.36779802  energy(sigma->0) =    -1823.36779802
 
 d Force = 0.3264338E-06[ 0.293E-06, 0.360E-06]  d Energy =-0.7699746E-05 0.803E-05
 d Force =-0.1133504E-03[-0.114E-03,-0.113E-03]  d Ewald  =-0.1133506E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005418    0.001875
  FORCE total and by dimension    0.032481    0.005417
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.65E-06

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
    WAVPRE:  cpu time      0.4329: real time      0.4903
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135692.61 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6314: real time      0.6364
     LOOP+:  cpu time     26.4602: real time     26.7532


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0163: real time      1.0213
     EDDAV:  cpu time      5.2491: real time      5.2921
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1481: real time      0.1490
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5649: real time      6.6154

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) : 0.3026919E-02  (-0.1077592E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714535 magnetization      -0.0005261

  free energy =  -0.182336471363E+04  energy without entropy=  -0.182336471363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1709: real time      0.1731
    SETDIJ:  cpu time      1.0152: real time      1.0204
    EDDIAG:  cpu time      0.6484: real time      0.6538
  RMM-DIIS:  cpu time      2.9388: real time      2.9638
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0600: real time      5.0999

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.2368910E-02  (-0.2368875E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714374 magnetization      -0.0000491

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5454
  0.5454

  free energy =  -0.182336708254E+04  energy without entropy=  -0.182336708254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6425: real time      0.6480
  RMM-DIIS:  cpu time      2.6726: real time      2.6981
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7645: real time      4.8038

 eigenvalue-minimisations  :  2455
 total energy-change (2. order) :-0.6215668E-03  (-0.5729647E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714616 magnetization      -0.0000087

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5855
  0.5855  0.5855

  free energy =  -0.182336770410E+04  energy without entropy=  -0.182336770410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6454: real time      0.6508
  RMM-DIIS:  cpu time      2.2835: real time      2.3054
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2280: real time      4.2627

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.8602165E-04  (-0.7406184E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714616 magnetization      -0.0000087

  free energy =  -0.182336779012E+04  energy without entropy=  -0.182336779012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000   0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7299: real time      1.7436
    FORCOR:  cpu time      1.2004: real time      1.2071
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779012 eV

  energy  without entropy=    -1823.36779012  energy(sigma->0) =    -1823.36779012
 
 d Force = 0.4336727E-06[ 0.399E-06, 0.468E-06]  d Energy =-0.7893184E-05 0.833E-05
 d Force =-0.7861628E-04[-0.788E-04,-0.784E-04]  d Ewald  =-0.7861603E-04-0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005351    0.001862
  FORCE total and by dimension    0.032244    0.005350
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.65E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.000
 mean temperature <T/S>/<1/S>  :     0.000

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.989
    WAVPRE:  cpu time      0.4517: real time      0.5136
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135692.67 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6446: real time      0.6498
     LOOP+:  cpu time     26.1588: real time     26.4314


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0176: real time      1.0225
     EDDAV:  cpu time      5.2741: real time      5.3175
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5899: real time      6.6408

 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1775726E-02  (-0.5708870E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714496 magnetization      -0.0006593

  free energy =  -0.182336592838E+04  energy without entropy=  -0.182336592838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1508
    SETDIJ:  cpu time      1.0161: real time      1.0207
    EDDIAG:  cpu time      0.6544: real time      0.6599
  RMM-DIIS:  cpu time      2.9395: real time      2.9651
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1467: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0458: real time      5.0861

 eigenvalue-minimisations  :  2855
 total energy-change (2. order) :-0.1473625E-02  (-0.1473236E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714695 magnetization      -0.0002123

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5841
  0.5841

  free energy =  -0.182336740200E+04  energy without entropy=  -0.182336740200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1496
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.6410: real time      0.6463
  RMM-DIIS:  cpu time      2.6332: real time      2.6558
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7256: real time      4.7614

 eigenvalue-minimisations  :  2491
 total energy-change (2. order) :-0.3352272E-03  (-0.3086527E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714708 magnetization      -0.0000856

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6221
  0.6221  0.6221

  free energy =  -0.182336773723E+04  energy without entropy=  -0.182336773723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0137: real time      1.0185
    EDDIAG:  cpu time      0.7260: real time      0.7321
  RMM-DIIS:  cpu time      2.2476: real time      2.2668
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2745: real time      4.3067

 eigenvalue-minimisations  :  2010
 total energy-change (2. order) :-0.5973170E-04  (-0.5357665E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714708 magnetization      -0.0000856

  free energy =  -0.182336779696E+04  energy without entropy=  -0.182336779696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7246: real time      1.7378
    FORCOR:  cpu time      1.2055: real time      1.2184
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779696 eV

  energy  without entropy=    -1823.36779696  energy(sigma->0) =    -1823.36779696
 
 d Force = 0.5334426E-06[ 0.494E-06, 0.573E-06]  d Energy = 0.6836730E-05-0.630E-05
 d Force =-0.4249255E-04[-0.427E-04,-0.423E-04]  d Ewald  =-0.4249260E-04 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2100: real time      1.2163


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005283    0.001843
  FORCE total and by dimension    0.031928    0.005283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.67E-06

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
    WAVPRE:  cpu time     12.5636: real time     12.8705
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135692.67 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6330: real time      0.6379
     LOOP+:  cpu time     38.2795: real time     38.8086


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0200: real time      1.0247
     EDDAV:  cpu time      7.0363: real time      7.0926
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1483: real time      0.1491
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      8.3581: real time      8.4216

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2379879E+00  (-0.9500717E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696488 magnetization      -0.0025142

  free energy =  -0.182312974932E+04  energy without entropy=  -0.182312974932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1743: real time      0.1755
    SETDIJ:  cpu time      1.0207: real time      1.0275
    EDDIAG:  cpu time      0.6532: real time      0.6586
  RMM-DIIS:  cpu time      3.2309: real time      3.2585
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3678: real time      5.4108

 eigenvalue-minimisations  :  3294
 total energy-change (2. order) :-0.1878494E+00  (-0.1878616E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691277 magnetization       0.0038980

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4614
  0.4614

  free energy =  -0.182331759872E+04  energy without entropy=  -0.182331759872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0176: real time      1.0228
    EDDIAG:  cpu time      0.6460: real time      0.6515
  RMM-DIIS:  cpu time      2.9615: real time      2.9869
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0598: real time      5.0990

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) :-0.4516347E-01  (-0.3797927E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6674689 magnetization       0.0032159

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5201
  0.5201  0.5201

  free energy =  -0.182336276220E+04  energy without entropy=  -0.182336276220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0152: real time      1.0200
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      2.8620: real time      2.8870
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9570: real time      4.9953

 eigenvalue-minimisations  :  2858
 total energy-change (2. order) :-0.4435177E-02  (-0.4184440E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6684067 magnetization       0.0023997

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  0.6369  0.6369  0.4221

  free energy =  -0.182336719737E+04  energy without entropy=  -0.182336719737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0232: real time      1.0278
    EDDIAG:  cpu time      0.6643: real time      0.6697
  RMM-DIIS:  cpu time      2.7189: real time      2.7417
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8415: real time      4.8775

 eigenvalue-minimisations  :  2631
 total energy-change (2. order) :-0.5119952E-03  (-0.4946843E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692561 magnetization       0.0016188

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6388
  0.8146  0.8146  0.4630  0.4630

  free energy =  -0.182336770937E+04  energy without entropy=  -0.182336770937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1521: real time      0.1739
    SETDIJ:  cpu time      1.0148: real time      1.0193
    EDDIAG:  cpu time      0.6438: real time      0.6492
  RMM-DIIS:  cpu time      2.3476: real time      2.3673
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2971: real time      4.3497

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.8658103E-04  (-0.8315868E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692561 magnetization       0.0016188

  free energy =  -0.182336779595E+04  energy without entropy=  -0.182336779595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7325: real time      1.7466
    FORCOR:  cpu time      1.2001: real time      1.2056
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779595 eV

  energy  without entropy=    -1823.36779595  energy(sigma->0) =    -1823.36779595
 
 d Force = 0.6508809E-06[ 0.636E-06, 0.666E-06]  d Energy =-0.1012304E-05 0.166E-05
 d Force =-0.5373503E-05[-0.562E-05,-0.513E-05]  d Ewald  =-0.5373608E-05 0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005273    0.001848
  FORCE total and by dimension    0.032017    0.005272
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.68E-06

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.988
    WAVPRE:  cpu time      0.4377: real time      0.4849
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135692.67 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6346: real time      0.6396
     LOOP+:  cpu time     38.4009: real time     38.7591


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1498
    SETDIJ:  cpu time      1.0268: real time      1.0318
     EDDAV:  cpu time      5.2206: real time      5.2633
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.5488: real time      6.5990

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.1682559E-02  (-0.3456050E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695823 magnetization       0.0028030

  free energy =  -0.182336602681E+04  energy without entropy=  -0.182336602681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.6489: real time      0.6542
  RMM-DIIS:  cpu time      3.1615: real time      3.1875
    ORTHCH:  cpu time      0.1426: real time      0.1438
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2645: real time      5.3038

 eigenvalue-minimisations  :  3158
 total energy-change (2. order) :-0.1339005E-02  (-0.1324119E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709661 magnetization       0.0015550

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6993
  0.6993

  free energy =  -0.182336736581E+04  energy without entropy=  -0.182336736581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0141: real time      1.0188
    EDDIAG:  cpu time      0.6472: real time      0.6527
  RMM-DIIS:  cpu time      2.9000: real time      2.9238
    ORTHCH:  cpu time      0.1455: real time      0.1465
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1522: real time      0.1533
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.0106: real time      5.0480

 eigenvalue-minimisations  :  2794
 total energy-change (2. order) :-0.3928791E-03  (-0.3732359E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715208 magnetization       0.0008251

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0749
  1.5007  0.6492

  free energy =  -0.182336775869E+04  energy without entropy=  -0.182336775869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1496
    SETDIJ:  cpu time      1.0185: real time      1.0231
    EDDIAG:  cpu time      0.7416: real time      0.7473
  RMM-DIIS:  cpu time      2.3402: real time      2.3602
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3870: real time      4.4196

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.4449020E-04  (-0.4439369E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715208 magnetization       0.0008251

  free energy =  -0.182336780318E+04  energy without entropy=  -0.182336780318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0507: real time      0.0509
    FORNL :  cpu time      1.7234: real time      1.7370
    FORCOR:  cpu time      1.2016: real time      1.2080
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780318 eV

  energy  without entropy=    -1823.36780318  energy(sigma->0) =    -1823.36780318
 
 d Force = 0.7810387E-06[ 0.745E-06, 0.817E-06]  d Energy = 0.7234514E-05-0.645E-05
 d Force = 0.3099693E-04[ 0.307E-04, 0.313E-04]  d Ewald  = 0.3099673E-04 0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005148    0.001815
  FORCE total and by dimension    0.031439    0.005148
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.70E-06

 Prediction of Wavefunctions ALPHA= 1.917 BETA=-0.917
    WAVPRE:  cpu time      0.4400: real time      0.4889
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135692.48 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6344: real time      0.6394
     LOOP+:  cpu time     26.7346: real time     26.9852


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0156: real time      1.0205
     EDDAV:  cpu time      5.4926: real time      5.5434
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1491: real time      0.1502
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      6.8080: real time      6.8666

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1430871E-01  (-0.1153780E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6735917 magnetization       0.0001604

  free energy =  -0.182335344998E+04  energy without entropy=  -0.182335344998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1813: real time      0.1826
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.7391: real time      0.7456
  RMM-DIIS:  cpu time      3.3172: real time      3.3454
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5387: real time      5.5820

 eigenvalue-minimisations  :  3298
 total energy-change (2. order) :-0.1099386E-01  (-0.1097740E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717336 magnetization       0.0001829

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.182336444384E+04  energy without entropy=  -0.182336444384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6431: real time      0.6485
  RMM-DIIS:  cpu time      4.3953: real time      4.4294
    ORTHCH:  cpu time      0.1403: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1511: real time      0.1520
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.4957: real time      6.5434

 eigenvalue-minimisations  :  3419
 total energy-change (2. order) :-0.3005956E-02  (-0.2863658E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707349 magnetization       0.0001153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  0.9412  0.6581

  free energy =  -0.182336744979E+04  energy without entropy=  -0.182336744979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1513
    SETDIJ:  cpu time      1.0178: real time      1.0246
    EDDIAG:  cpu time      0.6430: real time      0.6486
  RMM-DIIS:  cpu time      2.7110: real time      2.7333
    ORTHCH:  cpu time      0.1402: real time      0.1413
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8115: real time      4.8495

 eigenvalue-minimisations  :  2609
 total energy-change (2. order) :-0.2900361E-03  (-0.2694792E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712939 magnetization       0.0000707

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0051
  1.6888  0.7030  0.6234

  free energy =  -0.182336773983E+04  energy without entropy=  -0.182336773983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.2488
    SETDIJ:  cpu time      1.0131: real time      1.0187
    EDDIAG:  cpu time      0.6499: real time      0.6554
  RMM-DIIS:  cpu time      2.3814: real time      2.4015
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3306: real time      4.4629

 eigenvalue-minimisations  :  2214
 total energy-change (2. order) :-0.6255372E-04  (-0.6040169E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712939 magnetization       0.0000707

  free energy =  -0.182336780238E+04  energy without entropy=  -0.182336780238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7266: real time      1.7400
    FORCOR:  cpu time      1.2022: real time      1.2089
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780238 eV

  energy  without entropy=    -1823.36780238  energy(sigma->0) =    -1823.36780238
 
 d Force = 0.8665938E-06[ 0.820E-06, 0.913E-06]  d Energy =-0.7986382E-06 0.167E-05
 d Force = 0.6793328E-04[ 0.676E-04, 0.682E-04]  d Ewald  = 0.6793355E-04-0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005103    0.001793
  FORCE total and by dimension    0.031049    0.005101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.71E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.960
    WAVPRE:  cpu time      0.4329: real time      0.4968
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135692.48 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6814: real time      0.6882
     LOOP+:  cpu time     33.5406: real time     33.9644


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1493
    SETDIJ:  cpu time      1.0183: real time      1.0234
     EDDAV:  cpu time      5.0892: real time      5.1462
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1529: real time      0.1537
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4135: real time      6.4780

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) : 0.5186886E-02  (-0.1001629E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703332 magnetization       0.0001050

  free energy =  -0.182336255295E+04  energy without entropy=  -0.182336255295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6539: real time      0.6604
  RMM-DIIS:  cpu time      2.9142: real time      2.9387
    ORTHCH:  cpu time      0.1377: real time      0.1389
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0173: real time      5.0568

 eigenvalue-minimisations  :  2885
 total energy-change (2. order) :-0.3865721E-02  (-0.3863909E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707382 magnetization      -0.0000182

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6414
  0.6414

  free energy =  -0.182336641867E+04  energy without entropy=  -0.182336641867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0091: real time      1.0332
    EDDIAG:  cpu time      0.6469: real time      0.6525
  RMM-DIIS:  cpu time      2.8651: real time      2.8895
    ORTHCH:  cpu time      0.1387: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.9572: real time      5.0148

 eigenvalue-minimisations  :  2731
 total energy-change (2. order) :-0.1267540E-02  (-0.1201333E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710823 magnetization      -0.0000226

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175  0.6175

  free energy =  -0.182336768621E+04  energy without entropy=  -0.182336768621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0126: real time      1.0192
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      2.4728: real time      2.4978
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4143: real time      4.4537

 eigenvalue-minimisations  :  2161
 total energy-change (2. order) :-0.1023708E-03  (-0.9004768E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710823 magnetization      -0.0000226

  free energy =  -0.182336778858E+04  energy without entropy=  -0.182336778858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7395: real time      1.7539
    FORCOR:  cpu time      1.2018: real time      1.2079
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778858 eV

  energy  without entropy=    -1823.36778858  energy(sigma->0) =    -1823.36778858
 
 d Force = 0.9482664E-06[ 0.913E-06, 0.984E-06]  d Energy =-0.1380744E-04 0.148E-04
 d Force = 0.1058725E-03[ 0.106E-03, 0.106E-03]  d Ewald  = 0.1058729E-03-0.386E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004993    0.001768
  FORCE total and by dimension    0.030619    0.004993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.73E-06

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.929
    WAVPRE:  cpu time      0.4322: real time      0.4855
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135692.48 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6350: real time      0.6402
     LOOP+:  cpu time     26.3370: real time     26.6320


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0182: real time      1.0233
     EDDAV:  cpu time      5.0321: real time      5.0762
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1507: real time      0.1516
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.3530: real time      6.4048

 eigenvalue-minimisations  :  2964
 total energy-change (2. order) : 0.1089546E-02  (-0.4591619E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718908 magnetization       0.0001742

  free energy =  -0.182336659666E+04  energy without entropy=  -0.182336659666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1993: real time      0.2010
    SETDIJ:  cpu time      1.0136: real time      1.0181
    EDDIAG:  cpu time      0.7275: real time      0.7333
  RMM-DIIS:  cpu time      2.9209: real time      2.9456
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1476: real time      5.1862

 eigenvalue-minimisations  :  2919
 total energy-change (2. order) :-0.8888065E-03  (-0.8893065E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718309 magnetization       0.0001164

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5957
  0.5957

  free energy =  -0.182336748547E+04  energy without entropy=  -0.182336748547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1515
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6439: real time      0.6493
  RMM-DIIS:  cpu time      2.7397: real time      2.7632
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1460: real time      0.1468
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8346: real time      4.8723

 eigenvalue-minimisations  :  2636
 total energy-change (2. order) :-0.2985762E-03  (-0.2853083E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717203 magnetization       0.0000640

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571  0.6571

  free energy =  -0.182336778404E+04  energy without entropy=  -0.182336778404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6417: real time      0.6471
  RMM-DIIS:  cpu time      2.2340: real time      2.2529
    ORTHCH:  cpu time      0.2117: real time      0.2130
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.2503: real time      4.2821

 eigenvalue-minimisations  :  1990
 total energy-change (2. order) :-0.2765644E-04  (-0.2504345E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717203 magnetization       0.0000640

  free energy =  -0.182336781170E+04  energy without entropy=  -0.182336781170E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7303: real time      1.7431
    FORCOR:  cpu time      1.2032: real time      1.2090
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781170 eV

  energy  without entropy=    -1823.36781170  energy(sigma->0) =    -1823.36781170
 
 d Force = 0.1028475E-05[ 0.983E-06, 0.107E-05]  d Energy = 0.2312237E-04-0.221E-04
 d Force = 0.1419823E-03[ 0.142E-03, 0.142E-03]  d Ewald  = 0.1419819E-03 0.400E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2126: real time      1.2189


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004861    0.001741
  FORCE total and by dimension    0.030162    0.004860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367789 eV

  maximum distance moved by ions :      0.75E-06

 Prediction of Wavefunctions ALPHA= 1.918 BETA=-0.918
    WAVPRE:  cpu time      0.4335: real time      0.4985
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135692.48 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6461: real time      0.6509
     LOOP+:  cpu time     26.1180: real time     26.3850


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0193: real time      1.0238
     EDDAV:  cpu time      5.1415: real time      5.1827
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1929: real time      0.1940
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5045: real time      6.5529

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7526336E-02  (-0.2601099E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703240 magnetization      -0.0004342

  free energy =  -0.182336025771E+04  energy without entropy=  -0.182336025771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1515: real time      0.1526
    SETDIJ:  cpu time      1.0140: real time      1.0198
    EDDIAG:  cpu time      0.6521: real time      0.6574
  RMM-DIIS:  cpu time      2.8360: real time      2.8598
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9416: real time      4.9799

 eigenvalue-minimisations  :  2837
 total energy-change (2. order) :-0.6108110E-02  (-0.6108542E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709715 magnetization      -0.0001714

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5264
  0.5264

  free energy =  -0.182336636582E+04  energy without entropy=  -0.182336636582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0289: real time      1.0390
    EDDIAG:  cpu time      0.6502: real time      0.6556
  RMM-DIIS:  cpu time      2.7218: real time      2.7444
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8347: real time      4.8760

 eigenvalue-minimisations  :  2565
 total energy-change (2. order) :-0.1232014E-02  (-0.1114337E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712075 magnetization      -0.0000362

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5681
  0.5681  0.5681

  free energy =  -0.182336759783E+04  energy without entropy=  -0.182336759783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0163: real time      1.0210
    EDDIAG:  cpu time      0.6451: real time      0.6504
  RMM-DIIS:  cpu time      2.3101: real time      2.3292
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2580: real time      4.2894

 eigenvalue-minimisations  :  2023
 total energy-change (2. order) :-0.1735011E-03  (-0.1478707E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712075 magnetization      -0.0000362

  free energy =  -0.182336777133E+04  energy without entropy=  -0.182336777133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000  -0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1417
    FORLOC:  cpu time      0.0493: real time      0.0496
    FORNL :  cpu time      1.7589: real time      1.7725
    FORCOR:  cpu time      1.2304: real time      1.2363
    FORHAR:  cpu time      0.0886: real time      0.0889
    MIXING:  cpu time      0.0036: real time      0.0037
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777133 eV

  energy  without entropy=    -1823.36777133  energy(sigma->0) =    -1823.36777133
 
 d Force = 0.1071549E-05[ 0.101E-05, 0.114E-05]  d Energy =-0.4036724E-04 0.414E-04
 d Force = 0.1772686E-03[ 0.177E-03, 0.178E-03]  d Ewald  = 0.1772684E-03 0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2104: real time      1.2167


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004728    0.001712
  FORCE total and by dimension    0.029661    0.004725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367771  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.76E-06

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.956
    WAVPRE:  cpu time      0.4368: real time      0.4962
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135692.48 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6425: real time      0.6476
     LOOP+:  cpu time     26.1508: real time     26.4128


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1520
    SETDIJ:  cpu time      1.0184: real time      1.0231
     EDDAV:  cpu time      4.9869: real time      5.0276
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.3074: real time      6.3553

 eigenvalue-minimisations  :  2994
 total energy-change (2. order) : 0.4383710E-02  (-0.5084249E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707924 magnetization       0.0003080

  free energy =  -0.182336321412E+04  energy without entropy=  -0.182336321412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1524
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6533: real time      0.6587
  RMM-DIIS:  cpu time      2.9957: real time      3.0301
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1465: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0974: real time      5.1489

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.3616744E-02  (-0.3616577E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712149 magnetization      -0.0000066

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5674
  0.5674

  free energy =  -0.182336683087E+04  energy without entropy=  -0.182336683087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1492
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6388: real time      0.6444
  RMM-DIIS:  cpu time      2.8880: real time      2.9134
    ORTHCH:  cpu time      0.1371: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.9762: real time      5.0157

 eigenvalue-minimisations  :  2673
 total energy-change (2. order) :-0.8469744E-03  (-0.7799041E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713849 magnetization      -0.0000194

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292  0.6292

  free energy =  -0.182336767784E+04  energy without entropy=  -0.182336767784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1813: real time      0.1825
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6480: real time      0.6535
  RMM-DIIS:  cpu time      3.3970: real time      3.4210
    ORTHCH:  cpu time      0.1590: real time      0.1602
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.4011: real time      5.4379

 eigenvalue-minimisations  :  2126
 total energy-change (2. order) :-0.1141668E-03  (-0.9951797E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713849 magnetization      -0.0000194

  free energy =  -0.182336779201E+04  energy without entropy=  -0.182336779201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.5780: real time      0.5804
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      2.3904: real time      2.4067
    FORCOR:  cpu time      1.2306: real time      1.2368
    FORHAR:  cpu time      0.0625: real time      0.0629
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779201 eV

  energy  without entropy=    -1823.36779201  energy(sigma->0) =    -1823.36779201
 
 d Force = 0.1127192E-05[ 0.110E-05, 0.115E-05]  d Energy = 0.2067394E-04-0.195E-04
 d Force = 0.2108110E-03[ 0.210E-03, 0.211E-03]  d Ewald  = 0.2108110E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2115: real time      1.2183


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004621    0.001691
  FORCE total and by dimension    0.029285    0.004620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.78E-06

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.974
    WAVPRE:  cpu time      0.5309: real time      0.5870
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135692.36 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      1.7831: real time      1.7924
     LOOP+:  cpu time     29.6731: real time     29.9804


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1486
    SETDIJ:  cpu time      1.0253: real time      1.0309
     EDDAV:  cpu time      5.1019: real time      5.1442
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1486: real time      0.1495
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4263: real time      6.4770

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) : 0.6872237E-03  (-0.4575160E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6720348 magnetization       0.0001090

  free energy =  -0.182336699062E+04  energy without entropy=  -0.182336699062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1673: real time      0.1693
    SETDIJ:  cpu time      1.0138: real time      1.0184
    EDDIAG:  cpu time      0.6584: real time      0.6639
  RMM-DIIS:  cpu time      3.0528: real time      3.0878
    ORTHCH:  cpu time      0.1393: real time      0.1404
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1808: real time      5.2299

 eigenvalue-minimisations  :  2997
 total energy-change (2. order) :-0.6337196E-03  (-0.6322103E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716855 magnetization       0.0000733

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582

  free energy =  -0.182336762434E+04  energy without entropy=  -0.182336762434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0135: real time      1.0181
    EDDIAG:  cpu time      0.6412: real time      0.6466
  RMM-DIIS:  cpu time      2.8137: real time      2.8433
    ORTHCH:  cpu time      0.1404: real time      0.1434
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7572: real time      4.8010

 eigenvalue-minimisations  :  2644
 total energy-change (2. order) :-0.1762767E-03  (-0.1711217E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716855 magnetization       0.0000733

  free energy =  -0.182336780061E+04  energy without entropy=  -0.182336780061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7250: real time      1.7386
    FORCOR:  cpu time      1.2026: real time      1.2084
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780061 eV

  energy  without entropy=    -1823.36780061  energy(sigma->0) =    -1823.36780061
 
 d Force = 0.1183113E-05[ 0.112E-05, 0.124E-05]  d Energy = 0.8605872E-05-0.742E-05
 d Force = 0.2427638E-03[ 0.242E-03, 0.243E-03]  d Ewald  = 0.2427638E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004491    0.001661
  FORCE total and by dimension    0.028764    0.004485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.80E-06

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.936
    WAVPRE:  cpu time      0.4307: real time      0.5078
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135687.89 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6318: real time      0.6375
     LOOP+:  cpu time     21.8686: real time     22.1402


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1495
    SETDIJ:  cpu time      1.0166: real time      1.0213
     EDDAV:  cpu time      5.3593: real time      5.4037
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1523: real time      0.1532
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6799: real time      6.7313

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.9078344E-02  (-0.1580849E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714609 magnetization      -0.0006418

  free energy =  -0.182335854599E+04  energy without entropy=  -0.182335854599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0155: real time      1.0201
    EDDIAG:  cpu time      0.6532: real time      0.6587
  RMM-DIIS:  cpu time      3.0501: real time      3.0767
    ORTHCH:  cpu time      0.1410: real time      0.1423
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1568: real time      5.1971

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.7267956E-02  (-0.7267917E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713203 magnetization      -0.0001702

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5085
  0.5085

  free energy =  -0.182336581395E+04  energy without entropy=  -0.182336581395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.6410: real time      0.6465
  RMM-DIIS:  cpu time      3.1583: real time      3.1918
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2500: real time      5.2969

 eigenvalue-minimisations  :  3131
 total energy-change (2. order) :-0.1728644E-02  (-0.1676393E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708615 magnetization       0.0000110

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5424
  0.5424  0.5424

  free energy =  -0.182336754259E+04  energy without entropy=  -0.182336754259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1655: real time      0.1710
    SETDIJ:  cpu time      1.0224: real time      1.0280
    EDDIAG:  cpu time      0.6424: real time      0.6481
  RMM-DIIS:  cpu time      2.5360: real time      2.5572
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6544: real time      4.6943

 eigenvalue-minimisations  :  2380
 total energy-change (2. order) :-0.2343600E-03  (-0.2274222E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711825 magnetization       0.0000404

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6203
  0.7004  0.7004  0.4602

  free energy =  -0.182336777695E+04  energy without entropy=  -0.182336777695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1482
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.8201: real time      0.8483
  RMM-DIIS:  cpu time      2.2157: real time      2.2345
    ORTHCH:  cpu time      0.1407: real time      0.1417
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.3387: real time      4.3931

 eigenvalue-minimisations  :  1967
 total energy-change (2. order) :-0.3766439E-04  (-0.3729422E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711825 magnetization       0.0000404

  free energy =  -0.182336781462E+04  energy without entropy=  -0.182336781462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7229: real time      1.7374
    FORCOR:  cpu time      1.2019: real time      1.2080
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781462 eV

  energy  without entropy=    -1823.36781462  energy(sigma->0) =    -1823.36781462
 
 d Force = 0.1154032E-05[ 0.105E-05, 0.126E-05]  d Energy = 0.1400332E-04-0.128E-04
 d Force = 0.2718861E-03[ 0.271E-03, 0.272E-03]  d Ewald  = 0.2718866E-03-0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004375    0.001643
  FORCE total and by dimension    0.028459    0.004372
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367787 eV

  maximum distance moved by ions :      0.81E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
    WAVPRE:  cpu time      0.4433: real time      0.5034
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6321: real time      0.6371
     LOOP+:  cpu time     31.6186: real time     31.9552


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0162: real time      1.0213
     EDDAV:  cpu time      5.4408: real time      5.4862
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1524: real time      0.1533
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.7617: real time      6.8148

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3249313E-02  (-0.3902762E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6720706 magnetization      -0.0000224

  free energy =  -0.182336452764E+04  energy without entropy=  -0.182336452764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1508
    SETDIJ:  cpu time      1.0144: real time      1.0196
    EDDIAG:  cpu time      0.6479: real time      0.6534
  RMM-DIIS:  cpu time      3.0208: real time      3.0460
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1203: real time      5.1595

 eigenvalue-minimisations  :  3034
 total energy-change (2. order) :-0.2314629E-02  (-0.2314947E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717103 magnetization      -0.0001536

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5601
  0.5601

  free energy =  -0.182336684227E+04  energy without entropy=  -0.182336684227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1511
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      3.1755: real time      3.2053
    ORTHCH:  cpu time      0.1388: real time      0.1400
       DOS:  cpu time      0.0006: real time      0.0142
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2696: real time      5.3271

 eigenvalue-minimisations  :  3053
 total energy-change (2. order) :-0.9057796E-03  (-0.8877080E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712916 magnetization      -0.0000520

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5548
  0.5548  0.5548

  free energy =  -0.182336774805E+04  energy without entropy=  -0.182336774805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1691: real time      0.1710
    SETDIJ:  cpu time      1.0137: real time      1.0184
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      2.3521: real time      2.3758
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3137: real time      4.3505

 eigenvalue-minimisations  :  2086
 total energy-change (2. order) :-0.5937360E-04  (-0.5637918E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712916 magnetization      -0.0000520

  free energy =  -0.182336780742E+04  energy without entropy=  -0.182336780742E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7293: real time      1.7437
    FORCOR:  cpu time      1.2029: real time      1.2083
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780742 eV

  energy  without entropy=    -1823.36780742  energy(sigma->0) =    -1823.36780742
 
 d Force = 0.1135956E-05[ 0.109E-05, 0.119E-05]  d Energy =-0.7195253E-05 0.833E-05
 d Force = 0.2987012E-03[ 0.298E-03, 0.299E-03]  d Ewald  = 0.2987012E-03 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004217    0.001624
  FORCE total and by dimension    0.028128    0.004214
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.82E-06

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.956
    WAVPRE:  cpu time     12.5834: real time     13.0409
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135686.70 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6346: real time      0.6397
     LOOP+:  cpu time     39.1286: real time     39.8117


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1499
    SETDIJ:  cpu time      1.0172: real time      1.0220
     EDDAV:  cpu time      5.2421: real time      5.2924
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1520: real time      0.1530
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5635: real time      6.6211

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.2007423E-02  (-0.6381762E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717644 magnetization      -0.0001540

  free energy =  -0.182336574062E+04  energy without entropy=  -0.182336574062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1698
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6517: real time      0.6571
  RMM-DIIS:  cpu time      3.1859: real time      3.2171
    ORTHCH:  cpu time      0.1880: real time      0.1893
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3380: real time      5.4030

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.1571802E-02  (-0.1571091E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715156 magnetization      -0.0000309

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6136

  free energy =  -0.182336731243E+04  energy without entropy=  -0.182336731243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1486
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6430: real time      0.6484
  RMM-DIIS:  cpu time      2.9731: real time      2.9985
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0617: real time      5.1018

 eigenvalue-minimisations  :  2899
 total energy-change (2. order) :-0.4543706E-03  (-0.4270827E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713434 magnetization      -0.0000331

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087  0.6087

  free energy =  -0.182336776680E+04  energy without entropy=  -0.182336776680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1727: real time      0.1739
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6430: real time      0.6484
  RMM-DIIS:  cpu time      2.2853: real time      2.3048
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2526: real time      4.2845

 eigenvalue-minimisations  :  2119
 total energy-change (2. order) :-0.4606224E-04  (-0.4083959E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713434 magnetization      -0.0000331

  free energy =  -0.182336781286E+04  energy without entropy=  -0.182336781286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      1.7492: real time      1.7622
    FORCOR:  cpu time      1.2498: real time      1.2556
    FORHAR:  cpu time      0.0635: real time      0.0638
    MIXING:  cpu time      0.0037: real time      0.0037
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781286 eV

  energy  without entropy=    -1823.36781286  energy(sigma->0) =    -1823.36781286
 
 d Force = 0.1158961E-05[ 0.110E-05, 0.122E-05]  d Energy = 0.5437978E-05-0.428E-05
 d Force = 0.3227333E-03[ 0.322E-03, 0.323E-03]  d Ewald  = 0.3227329E-03 0.451E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2316: real time      1.2377


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004088    0.001602
  FORCE total and by dimension    0.027752    0.004087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.82E-06

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
    WAVPRE:  cpu time      0.4313: real time      0.4878
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135685.77 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6334: real time      0.6385
     LOOP+:  cpu time     26.8184: real time     27.1129


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0169: real time      1.0217
     EDDAV:  cpu time      5.0762: real time      5.1170
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3938: real time      6.4420

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.1590979E-02  (-0.7052409E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716463 magnetization       0.0000137

  free energy =  -0.182336617582E+04  energy without entropy=  -0.182336617582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6489: real time      0.6547
  RMM-DIIS:  cpu time      3.0137: real time      3.0428
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1118: real time      5.1547

 eigenvalue-minimisations  :  3037
 total energy-change (2. order) :-0.1310852E-02  (-0.1309997E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715022 magnetization      -0.0000217

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116

  free energy =  -0.182336748667E+04  energy without entropy=  -0.182336748667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1794
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6399: real time      0.6453
  RMM-DIIS:  cpu time      2.9120: real time      2.9381
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0021: real time      5.0728

 eigenvalue-minimisations  :  2811
 total energy-change (2. order) :-0.2952840E-03  (-0.2777785E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714294 magnetization      -0.0000202

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186  0.6186

  free energy =  -0.182336778195E+04  energy without entropy=  -0.182336778195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      2.2619: real time      2.2810
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2037: real time      4.2356

 eigenvalue-minimisations  :  2071
 total energy-change (2. order) :-0.3576727E-04  (-0.3176160E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714294 magnetization      -0.0000202

  free energy =  -0.182336781772E+04  energy without entropy=  -0.182336781772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7285: real time      1.7422
    FORCOR:  cpu time      1.2021: real time      1.2086
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781772 eV

  energy  without entropy=    -1823.36781772  energy(sigma->0) =    -1823.36781772
 
 d Force = 0.1160078E-05[ 0.109E-05, 0.123E-05]  d Energy = 0.4862020E-05-0.370E-05
 d Force = 0.3439468E-03[ 0.343E-03, 0.345E-03]  d Ewald  = 0.3439471E-03-0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003932    0.001583
  FORCE total and by dimension    0.027413    0.003931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367787 eV

  maximum distance moved by ions :      0.83E-06

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.973
    WAVPRE:  cpu time      0.5683: real time      0.6208
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.58 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.8051: real time      0.8107
     LOOP+:  cpu time     26.5281: real time     26.8227


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2230: real time      0.2248
    SETDIJ:  cpu time      1.0213: real time      1.0264
     EDDAV:  cpu time      5.2381: real time      5.2819
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.6366: real time      6.6883

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.1714767E-01  (-0.2066197E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702036 magnetization       0.0017478

  free energy =  -0.182335063428E+04  energy without entropy=  -0.182335063428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6515: real time      0.6573
  RMM-DIIS:  cpu time      3.0960: real time      3.1222
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2029: real time      0.2099
    MIXING:  cpu time      0.0047: real time      0.0138
    --------------------------------------------
      LOOP:  cpu time      5.2572: real time      5.3127

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1389167E-01  (-0.1389301E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705813 magnetization       0.0004683

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4977
  0.4977

  free energy =  -0.182336452595E+04  energy without entropy=  -0.182336452595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1673: real time      0.1699
    SETDIJ:  cpu time      1.0551: real time      1.0690
    EDDIAG:  cpu time      0.7331: real time      0.7438
  RMM-DIIS:  cpu time      3.2613: real time      3.2916
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5040: real time      5.5637

 eigenvalue-minimisations  :  3203
 total energy-change (2. order) :-0.2873757E-02  (-0.2725780E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706751 magnetization      -0.0000064

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5378
  0.5378  0.5378

  free energy =  -0.182336739971E+04  energy without entropy=  -0.182336739971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1783: real time      0.1835
    SETDIJ:  cpu time      1.0316: real time      1.0379
    EDDIAG:  cpu time      0.6423: real time      0.6479
  RMM-DIIS:  cpu time      2.6618: real time      2.6846
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1486: real time      0.1495
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8045: real time      4.8463

 eigenvalue-minimisations  :  2515
 total energy-change (2. order) :-0.3636050E-03  (-0.3439327E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710526 magnetization      -0.0000679

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  0.6659  0.6659  0.4481

  free energy =  -0.182336776331E+04  energy without entropy=  -0.182336776331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1473
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6427: real time      0.6503
  RMM-DIIS:  cpu time      3.2686: real time      3.2966
    ORTHCH:  cpu time      0.1418: real time      0.1429
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.2139: real time      5.2569

 eigenvalue-minimisations  :  2018
 total energy-change (2. order) :-0.5170645E-04  (-0.4974313E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710526 magnetization      -0.0000679

  free energy =  -0.182336781502E+04  energy without entropy=  -0.182336781502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1432: real time      0.1443
    FORLOC:  cpu time      0.0520: real time      0.0522
    FORNL :  cpu time      1.7693: real time      1.7842
    FORCOR:  cpu time      1.2017: real time      1.2076
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781502 eV

  energy  without entropy=    -1823.36781502  energy(sigma->0) =    -1823.36781502
 
 d Force = 0.1165518E-05[ 0.112E-05, 0.121E-05]  d Energy =-0.2700013E-05 0.387E-05
 d Force = 0.3612166E-03[ 0.360E-03, 0.362E-03]  d Ewald  = 0.3612163E-03 0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2106: real time      1.2171


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003766    0.001570
  FORCE total and by dimension    0.027193    0.003765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.84E-06

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
    WAVPRE:  cpu time      0.4434: real time      0.4957
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135683.20 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6375: real time      0.6425
     LOOP+:  cpu time     33.0087: real time     33.3566


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1517
    SETDIJ:  cpu time      1.0159: real time      1.0213
     EDDAV:  cpu time      7.2709: real time      7.3324
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1493: real time      0.1502
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      8.5912: real time      8.6608

 eigenvalue-minimisations  :  4908
 total energy-change (2. order) : 0.8321733E-01  (-0.1137640E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6586199 magnetization       0.0126468

  free energy =  -0.182328454599E+04  energy without entropy=  -0.182328454599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0265: real time      1.0317
    EDDIAG:  cpu time      0.6561: real time      0.6616
  RMM-DIIS:  cpu time      3.1914: real time      3.2183
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3094: real time      5.3503

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.6891599E-01  (-0.6891982E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6677135 magnetization       0.0051137

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4906
  0.4906

  free energy =  -0.182335346197E+04  energy without entropy=  -0.182335346197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1607
    SETDIJ:  cpu time      1.0260: real time      1.0313
    EDDIAG:  cpu time      0.6396: real time      0.6453
  RMM-DIIS:  cpu time      3.0806: real time      3.1063
    ORTHCH:  cpu time      0.1449: real time      0.1462
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1992: real time      5.2399

 eigenvalue-minimisations  :  3123
 total energy-change (2. order) :-0.1231943E-01  (-0.1110489E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709329 magnetization       0.0017548

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6005
  0.6005  0.6005

  free energy =  -0.182336578141E+04  energy without entropy=  -0.182336578141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6411: real time      0.6467
  RMM-DIIS:  cpu time      2.8377: real time      2.8612
    ORTHCH:  cpu time      0.1409: real time      0.1420
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1487: real time      0.1499
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9330: real time      4.9705

 eigenvalue-minimisations  :  2805
 total energy-change (2. order) :-0.1746446E-02  (-0.1623985E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715888 magnetization       0.0007893

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.7195  0.7195  0.4678

  free energy =  -0.182336752785E+04  energy without entropy=  -0.182336752785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6391: real time      0.6447
  RMM-DIIS:  cpu time      2.5441: real time      2.5651
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6309: real time      4.6658

 eigenvalue-minimisations  :  2342
 total energy-change (2. order) :-0.2454858E-03  (-0.2349421E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717715 magnetization       0.0004639

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.9130  0.9130  0.4951  0.4951

  free energy =  -0.182336777334E+04  energy without entropy=  -0.182336777334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1510
    SETDIJ:  cpu time      1.0120: real time      1.0192
    EDDIAG:  cpu time      0.6477: real time      0.6535
  RMM-DIIS:  cpu time      2.2177: real time      2.2367
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1660: real time      4.2002

 eigenvalue-minimisations  :  1929
 total energy-change (2. order) :-0.4335813E-04  (-0.3991740E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717715 magnetization       0.0004639

  free energy =  -0.182336781670E+04  energy without entropy=  -0.182336781670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7246: real time      1.7376
    FORCOR:  cpu time      1.1994: real time      1.2058
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781670 eV

  energy  without entropy=    -1823.36781670  energy(sigma->0) =    -1823.36781670
 
 d Force = 0.1191783E-05[ 0.114E-05, 0.124E-05]  d Energy = 0.1675115E-05-0.483E-06
 d Force = 0.3752342E-03[ 0.374E-03, 0.376E-03]  d Ewald  = 0.3752343E-03-0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2109: real time      1.2176


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003674    0.001561
  FORCE total and by dimension    0.027045    0.003542
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.85E-06

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.945
    WAVPRE:  cpu time      0.4352: real time      0.4896
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135681.77 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6317: real time      0.6367
     LOOP+:  cpu time     38.3368: real time     38.6926


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1656: real time      0.1673
    SETDIJ:  cpu time      1.0276: real time      1.0327
     EDDAV:  cpu time      6.9512: real time      7.0183
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1492: real time      0.1502
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      8.3011: real time      8.3760

 eigenvalue-minimisations  :  4380
 total energy-change (2. order) : 0.3178176E-01  (-0.1442156E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6683329 magnetization       0.0046926

  free energy =  -0.182333599158E+04  energy without entropy=  -0.182333599158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1862
    SETDIJ:  cpu time      1.0144: real time      1.0196
    EDDIAG:  cpu time      0.6511: real time      0.6566
  RMM-DIIS:  cpu time      3.2057: real time      3.2329
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1505: real time      0.1516
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3120: real time      5.3894

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.2652733E-01  (-0.2652476E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702273 magnetization       0.0011995

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5422
  0.5422

  free energy =  -0.182336251891E+04  energy without entropy=  -0.182336251891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6399: real time      0.6454
  RMM-DIIS:  cpu time      3.2136: real time      3.2409
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3012: real time      5.3419

 eigenvalue-minimisations  :  3133
 total energy-change (2. order) :-0.4588015E-02  (-0.4190881E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710002 magnetization       0.0000999

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6246
  0.6246  0.6246

  free energy =  -0.182336710692E+04  energy without entropy=  -0.182336710692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1857: real time      0.1874
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6431: real time      0.6487
  RMM-DIIS:  cpu time      2.6374: real time      2.6601
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7701: real time      4.8070

 eigenvalue-minimisations  :  2524
 total energy-change (2. order) :-0.6026895E-03  (-0.5497977E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713269 magnetization      -0.0000274

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  0.8626  0.8626  0.5525

  free energy =  -0.182336770961E+04  energy without entropy=  -0.182336770961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1488
    SETDIJ:  cpu time      1.0110: real time      1.0184
    EDDIAG:  cpu time      0.6446: real time      0.6501
  RMM-DIIS:  cpu time      2.3564: real time      2.3767
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2979: real time      4.3336

 eigenvalue-minimisations  :  2202
 total energy-change (2. order) :-0.9400417E-04  (-0.8920096E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713269 magnetization      -0.0000274

  free energy =  -0.182336780362E+04  energy without entropy=  -0.182336780362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0502: real time      0.0503
    FORNL :  cpu time      1.7564: real time      1.7725
    FORCOR:  cpu time      1.2042: real time      1.2114
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780362 eV

  energy  without entropy=    -1823.36780362  energy(sigma->0) =    -1823.36780362
 
 d Force = 0.1202189E-05[ 0.114E-05, 0.127E-05]  d Energy =-0.1307712E-04 0.143E-04
 d Force = 0.3839176E-03[ 0.383E-03, 0.385E-03]  d Ewald  = 0.3839169E-03 0.633E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003595    0.001539
  FORCE total and by dimension    0.026651    0.003408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.877 BETA=-0.878
    WAVPRE:  cpu time      0.4385: real time      0.4909
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135680.77 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6313: real time      0.6364
     LOOP+:  cpu time     33.5285: real time     33.8938


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1516
    SETDIJ:  cpu time      1.0167: real time      1.0219
     EDDAV:  cpu time      5.1812: real time      5.2249
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1529: real time      0.1538
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5053: real time      6.5567

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.5686246E-02  (-0.2308765E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712966 magnetization       0.0000987

  free energy =  -0.182336202337E+04  energy without entropy=  -0.182336202337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1510
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6493: real time      0.6548
  RMM-DIIS:  cpu time      3.1692: real time      3.1960
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2684: real time      5.3099

 eigenvalue-minimisations  :  3196
 total energy-change (2. order) :-0.4210561E-02  (-0.4208433E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712958 magnetization      -0.0000886

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.182336623393E+04  energy without entropy=  -0.182336623393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      3.2159: real time      3.2436
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1476: real time      0.1486
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3050: real time      5.3466

 eigenvalue-minimisations  :  3158
 total energy-change (2. order) :-0.1388546E-02  (-0.1308004E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711996 magnetization      -0.0000632

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376  0.6376

  free energy =  -0.182336762248E+04  energy without entropy=  -0.182336762248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6425: real time      0.6481
  RMM-DIIS:  cpu time      2.4768: real time      2.4978
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4172: real time      4.4509

 eigenvalue-minimisations  :  2371
 total energy-change (2. order) :-0.1600087E-03  (-0.1408723E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711996 magnetization      -0.0000632

  free energy =  -0.182336778248E+04  energy without entropy=  -0.182336778248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1434
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7278: real time      1.7420
    FORCOR:  cpu time      1.2012: real time      1.2071
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778248 eV

  energy  without entropy=    -1823.36778248  energy(sigma->0) =    -1823.36778248
 
 d Force = 0.1191270E-05[ 0.113E-05, 0.125E-05]  d Energy =-0.2113423E-04 0.223E-04
 d Force = 0.3912231E-03[ 0.390E-03, 0.392E-03]  d Ewald  = 0.3912237E-03-0.611E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003532    0.001520
  FORCE total and by dimension    0.026319    0.003255
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.932 BETA=-0.933
    WAVPRE:  cpu time      0.4876: real time      0.5714
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135682.06 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6365: real time      0.6418
     LOOP+:  cpu time     27.0625: real time     27.3692


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      5.0074: real time      5.0539
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1486: real time      0.1495
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3271: real time      6.3811

 eigenvalue-minimisations  :  2958
 total energy-change (2. order) : 0.8817563E-03  (-0.2703023E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718381 magnetization       0.0000574

  free energy =  -0.182336674072E+04  energy without entropy=  -0.182336674072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0155: real time      1.0207
    EDDIAG:  cpu time      0.6513: real time      0.6570
  RMM-DIIS:  cpu time      3.4162: real time      3.5677
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5164: real time      5.6820

 eigenvalue-minimisations  :  2955
 total energy-change (2. order) :-0.8578432E-03  (-0.8577649E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714845 magnetization      -0.0000742

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.182336759856E+04  energy without entropy=  -0.182336759856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1626
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      2.8824: real time      2.9063
    ORTHCH:  cpu time      0.2575: real time      0.2591
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.9541: real time      0.9578
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      5.9122: real time      5.9564

 eigenvalue-minimisations  :  2665
 total energy-change (2. order) :-0.2069296E-03  (-0.1970638E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713626 magnetization      -0.0000507

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6923
  0.6923  0.6923

  free energy =  -0.182336780549E+04  energy without entropy=  -0.182336780549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.3002: real time      0.3019
    SETDIJ:  cpu time      1.0245: real time      1.0298
    EDDIAG:  cpu time      0.6441: real time      0.6498
  RMM-DIIS:  cpu time      2.2089: real time      2.2277
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.3166: real time      4.3490

 eigenvalue-minimisations  :  1929
 total energy-change (2. order) :-0.2203759E-04  (-0.2033151E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713626 magnetization      -0.0000507

  free energy =  -0.182336782753E+04  energy without entropy=  -0.182336782753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1474: real time      0.1485
    FORLOC:  cpu time      0.0478: real time      0.0482
    FORNL :  cpu time      1.7231: real time      1.7364
    FORCOR:  cpu time      1.2020: real time      1.2081
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782753 eV

  energy  without entropy=    -1823.36782753  energy(sigma->0) =    -1823.36782753
 
 d Force = 0.1152774E-05[ 0.106E-05, 0.124E-05]  d Energy = 0.4504541E-04-0.439E-04
 d Force = 0.3952644E-03[ 0.394E-03, 0.396E-03]  d Ewald  = 0.3952647E-03-0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003459    0.001500
  FORCE total and by dimension    0.025976    0.003095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367791 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.976
    WAVPRE:  cpu time      0.4421: real time      0.4903
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135684.11 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6336: real time      0.6398
     LOOP+:  cpu time     27.5903: real time     27.9825


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0187: real time      1.0240
     EDDAV:  cpu time      7.1887: real time      7.2525
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      8.5087: real time      8.5802

 eigenvalue-minimisations  :  4644
 total energy-change (2. order) : 0.2519897E+00  (-0.1507472E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6694221 magnetization       0.0027673

  free energy =  -0.182311581581E+04  energy without entropy=  -0.182311581581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0147: real time      1.0199
    EDDIAG:  cpu time      0.6526: real time      0.6581
  RMM-DIIS:  cpu time      3.2907: real time      3.3194
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3916: real time      5.4342

 eigenvalue-minimisations  :  3391
 total energy-change (2. order) :-0.2033416E+00  (-0.2033734E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6672216 magnetization      -0.0035568

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4828
  0.4828

  free energy =  -0.182331915741E+04  energy without entropy=  -0.182331915741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1631: real time      0.1654
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      3.4048: real time      3.4338
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5129: real time      5.5565

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) :-0.4293814E-01  (-0.3614277E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6662582 magnetization      -0.0035644

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5283
  0.5283  0.5283

  free energy =  -0.182336209555E+04  energy without entropy=  -0.182336209555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6464: real time      0.6518
  RMM-DIIS:  cpu time      2.9294: real time      2.9546
    ORTHCH:  cpu time      0.1379: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0235: real time      5.0620

 eigenvalue-minimisations  :  2941
 total energy-change (2. order) :-0.5015505E-02  (-0.4628093E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6675556 magnetization      -0.0026380

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5621
  0.6323  0.6323  0.4216

  free energy =  -0.182336711106E+04  energy without entropy=  -0.182336711106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1498
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6413: real time      0.6466
  RMM-DIIS:  cpu time      2.7523: real time      2.7760
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.8438: real time      4.8811

 eigenvalue-minimisations  :  2711
 total energy-change (2. order) :-0.6064075E-03  (-0.5877500E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6686975 magnetization      -0.0018712

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.8060  0.8060  0.4607  0.4607

  free energy =  -0.182336771746E+04  energy without entropy=  -0.182336771746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0138: real time      1.0190
    EDDIAG:  cpu time      0.7350: real time      0.7436
  RMM-DIIS:  cpu time      2.4388: real time      2.4598
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4745: real time      4.5117

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.8986413E-04  (-0.8452234E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6686975 magnetization      -0.0018712

  free energy =  -0.182336780733E+04  energy without entropy=  -0.182336780733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.003   0.000  -0.002
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7309: real time      1.7447
    FORCOR:  cpu time      1.2028: real time      1.2095
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780733 eV

  energy  without entropy=    -1823.36780733  energy(sigma->0) =    -1823.36780733
 
 d Force = 0.1097474E-05[ 0.102E-05, 0.117E-05]  d Energy =-0.2020026E-04 0.213E-04
 d Force = 0.3940041E-03[ 0.393E-03, 0.395E-03]  d Ewald  = 0.3940042E-03-0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003388    0.001497
  FORCE total and by dimension    0.025921    0.002890
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.026
    WAVPRE:  cpu time      0.4396: real time      0.4911
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.27 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6374: real time      0.6425
     LOOP+:  cpu time     39.2781: real time     39.6439


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0180: real time      1.0231
     EDDAV:  cpu time      8.1028: real time      8.1701
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1714: real time      0.1724
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      9.4450: real time      9.5200

 eigenvalue-minimisations  :  5460
 total energy-change (2. order) : 0.1710511E+00  (-0.2433840E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6635690 magnetization      -0.0063992

  free energy =  -0.182319666636E+04  energy without entropy=  -0.182319666636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1681
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6545: real time      0.6600
  RMM-DIIS:  cpu time      3.4422: real time      3.4710
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5490: real time      5.6083

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) :-0.1408478E+00  (-0.1407917E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6652156 magnetization       0.0006575

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5417
  0.5417

  free energy =  -0.182333751420E+04  energy without entropy=  -0.182333751420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1813: real time      0.1826
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6436: real time      0.6490
  RMM-DIIS:  cpu time      3.6201: real time      3.6521
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7471: real time      5.7927

 eigenvalue-minimisations  :  3708
 total energy-change (2. order) :-0.2572812E-01  (-0.2226891E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6660194 magnetization       0.0014909

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  0.5948  0.5948

  free energy =  -0.182336324232E+04  energy without entropy=  -0.182336324232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0128: real time      1.0198
    EDDIAG:  cpu time      0.6453: real time      0.6507
  RMM-DIIS:  cpu time      3.3374: real time      3.3663
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4291: real time      5.4735

 eigenvalue-minimisations  :  3354
 total energy-change (2. order) :-0.4003455E-02  (-0.3734915E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6680911 magnetization       0.0012686

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.7779  0.7779  0.5122

  free energy =  -0.182336724577E+04  energy without entropy=  -0.182336724577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0126: real time      1.0201
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      2.9148: real time      2.9396
    ORTHCH:  cpu time      0.1435: real time      0.1449
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0142: real time      5.0556

 eigenvalue-minimisations  :  2921
 total energy-change (2. order) :-0.4929177E-03  (-0.4801209E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699590 magnetization       0.0008928

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8632
  1.1361  1.1361  0.5904  0.5904

  free energy =  -0.182336773869E+04  energy without entropy=  -0.182336773869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0132: real time      1.0185
    EDDIAG:  cpu time      0.6404: real time      0.6462
  RMM-DIIS:  cpu time      2.4679: real time      2.4888
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4072: real time      4.4414

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.7602970E-04  (-0.7290443E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699590 magnetization       0.0008928

  free energy =  -0.182336781472E+04  energy without entropy=  -0.182336781472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7797: real time      1.7936
    FORCOR:  cpu time      1.2585: real time      1.2643
    FORHAR:  cpu time      0.0662: real time      0.0665
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781472 eV

  energy  without entropy=    -1823.36781472  energy(sigma->0) =    -1823.36781472
 
 d Force = 0.1044666E-05[ 0.947E-06, 0.114E-05]  d Energy = 0.7392802E-05-0.635E-05
 d Force = 0.3902455E-03[ 0.389E-03, 0.391E-03]  d Ewald  = 0.3902453E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2341: real time      1.2415


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003329    0.001480
  FORCE total and by dimension    0.025638    0.002885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.87E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.850 BETA=-0.851
    WAVPRE:  cpu time      0.4491: real time      0.5004
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.45 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6347: real time      0.6399
     LOOP+:  cpu time     41.2695: real time     41.6602


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1504
    SETDIJ:  cpu time      1.0177: real time      1.0224
     EDDAV:  cpu time      7.1591: real time      7.2165
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.4778: real time      8.5426

 eigenvalue-minimisations  :  4812
 total energy-change (2. order) : 0.4827749E-01  (-0.8350654E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6752120 magnetization       0.0060999

  free energy =  -0.182331946121E+04  energy without entropy=  -0.182331946121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0168: real time      1.0237
    EDDIAG:  cpu time      0.6774: real time      0.6830
  RMM-DIIS:  cpu time      3.3339: real time      3.3624
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4618: real time      5.5061

 eigenvalue-minimisations  :  3425
 total energy-change (2. order) :-0.3702489E-01  (-0.3704294E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709481 magnetization       0.0027049

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.6177

  free energy =  -0.182335648609E+04  energy without entropy=  -0.182335648609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.8516: real time      0.8610
  RMM-DIIS:  cpu time      3.6561: real time      3.6872
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9608: real time      6.0092

 eigenvalue-minimisations  :  3737
 total energy-change (2. order) :-0.1020711E-01  (-0.9849065E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6690443 magnetization       0.0007713

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  0.6310  0.6310

  free energy =  -0.182336669320E+04  energy without entropy=  -0.182336669320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1504
    SETDIJ:  cpu time      1.0144: real time      1.0189
    EDDIAG:  cpu time      0.6417: real time      0.6473
  RMM-DIIS:  cpu time      3.1528: real time      3.1805
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2450: real time      5.2860

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) :-0.9196180E-03  (-0.8815122E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700011 magnetization       0.0003611

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  0.9237  0.9237  0.5924

  free energy =  -0.182336761282E+04  energy without entropy=  -0.182336761282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.7473: real time      0.7531
  RMM-DIIS:  cpu time      2.7998: real time      2.8234
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8489: real time      4.8853

 eigenvalue-minimisations  :  2686
 total energy-change (2. order) :-0.1759237E-03  (-0.1741459E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700011 magnetization       0.0003611

  free energy =  -0.182336778875E+04  energy without entropy=  -0.182336778875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1426
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7267: real time      1.7407
    FORCOR:  cpu time      1.2023: real time      1.2082
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778875 eV

  energy  without entropy=    -1823.36778875  energy(sigma->0) =    -1823.36778875
 
 d Force = 0.9643285E-06[ 0.869E-06, 0.106E-05]  d Energy =-0.2597590E-04 0.269E-04
 d Force = 0.3815913E-03[ 0.381E-03, 0.383E-03]  d Ewald  = 0.3815913E-03 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2100: real time      1.2165


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003287    0.001467
  FORCE total and by dimension    0.025408    0.002883
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.922 BETA=-0.926
    WAVPRE:  cpu time     12.5209: real time     12.9928
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6319: real time      0.6368
     LOOP+:  cpu time     47.5919: real time     48.3635


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0182: real time      1.0234
     EDDAV:  cpu time      7.2336: real time      7.2929
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.5527: real time      8.6198

 eigenvalue-minimisations  :  4794
 total energy-change (2. order) : 0.1118961E+00  (-0.1203514E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6722204 magnetization      -0.0022629

  free energy =  -0.182325571673E+04  energy without entropy=  -0.182325571673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1790: real time      0.2008
    SETDIJ:  cpu time      1.0155: real time      1.0206
    EDDIAG:  cpu time      0.6517: real time      0.6572
  RMM-DIIS:  cpu time      3.4278: real time      3.4574
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5612: real time      5.6251

 eigenvalue-minimisations  :  3502
 total energy-change (2. order) :-0.9365322E-01  (-0.9367356E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6678292 magnetization      -0.0045788

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4919
  0.4919

  free energy =  -0.182334936995E+04  energy without entropy=  -0.182334936995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1591
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6436: real time      0.6493
  RMM-DIIS:  cpu time      3.3496: real time      3.3784
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4530: real time      5.4958

 eigenvalue-minimisations  :  3406
 total energy-change (2. order) :-0.1547330E-01  (-0.1363869E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6666548 magnetization      -0.0030694

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5464
  0.5464  0.5464

  free energy =  -0.182336484325E+04  energy without entropy=  -0.182336484325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6967: real time      0.7056
  RMM-DIIS:  cpu time      3.0177: real time      3.0438
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1648: real time      5.2080

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.2600916E-02  (-0.2509066E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6679880 magnetization      -0.0021413

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6812  0.6812  0.4558

  free energy =  -0.182336744417E+04  energy without entropy=  -0.182336744417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      2.8043: real time      2.8276
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8966: real time      4.9337

 eigenvalue-minimisations  :  2659
 total energy-change (2. order) :-0.3282214E-03  (-0.3249691E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691697 magnetization      -0.0015658

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7197
  0.9375  0.9375  0.5019  0.5019

  free energy =  -0.182336777239E+04  energy without entropy=  -0.182336777239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0155: real time      1.0203
    EDDIAG:  cpu time      0.6480: real time      0.6539
  RMM-DIIS:  cpu time      2.3617: real time      2.3817
    ORTHCH:  cpu time      0.1525: real time      0.1537
       DOS:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      4.3321: real time      4.3651

 eigenvalue-minimisations  :  2251
 total energy-change (2. order) :-0.5189263E-04  (-0.5060753E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691697 magnetization      -0.0015658

  free energy =  -0.182336782428E+04  energy without entropy=  -0.182336782428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.001
 
    CHARGE:  cpu time      1.1504: real time      1.1759
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7777: real time      1.7930
    FORCOR:  cpu time      1.2025: real time      1.2088
    FORHAR:  cpu time      0.0637: real time      0.0640
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782428 eV

  energy  without entropy=    -1823.36782428  energy(sigma->0) =    -1823.36782428
 
 d Force = 0.9340909E-06[ 0.888E-06, 0.980E-06]  d Energy = 0.3553391E-04-0.346E-04
 d Force = 0.3670906E-03[ 0.366E-03, 0.368E-03]  d Ewald  = 0.3670908E-03-0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2414: real time      1.2482


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003135    0.001459
  FORCE total and by dimension    0.025273    0.002859
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.971
    WAVPRE:  cpu time      0.4421: real time      0.4910
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135686.58 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6348: real time      0.6400
     LOOP+:  cpu time     40.5907: real time     40.9957


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0185: real time      1.0238
     EDDAV:  cpu time      7.2671: real time      7.3279
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      8.5853: real time      8.6540

 eigenvalue-minimisations  :  4884
 total energy-change (2. order) : 0.2243160E+00  (-0.9478373E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6573166 magnetization       0.0112104

  free energy =  -0.182314345637E+04  energy without entropy=  -0.182314345637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1686
    SETDIJ:  cpu time      1.0135: real time      1.0196
    EDDIAG:  cpu time      0.7171: real time      0.7237
  RMM-DIIS:  cpu time      3.3649: real time      3.3989
    ORTHCH:  cpu time      0.1378: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1462: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5365: real time      5.6010

 eigenvalue-minimisations  :  3466
 total energy-change (2. order) :-0.1785554E+00  (-0.1785677E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6658490 magnetization       0.0017237

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4952
  0.4952

  free energy =  -0.182332201174E+04  energy without entropy=  -0.182332201174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0129: real time      1.0190
    EDDIAG:  cpu time      0.6424: real time      0.6487
  RMM-DIIS:  cpu time      3.6809: real time      3.7189
    ORTHCH:  cpu time      0.1384: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7709: real time      5.8248

 eigenvalue-minimisations  :  3703
 total energy-change (2. order) :-0.4129127E-01  (-0.3669412E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691993 magnetization      -0.0009710

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  0.5355  0.5355

  free energy =  -0.182336330301E+04  energy without entropy=  -0.182336330301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1494
    SETDIJ:  cpu time      1.0135: real time      1.0195
    EDDIAG:  cpu time      0.6467: real time      0.6528
  RMM-DIIS:  cpu time      3.1555: real time      3.1875
    ORTHCH:  cpu time      0.1399: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1468: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2541: real time      5.3019

 eigenvalue-minimisations  :  3196
 total energy-change (2. order) :-0.3828396E-02  (-0.3434702E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701694 magnetization      -0.0010296

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6914  0.6914  0.4648

  free energy =  -0.182336713140E+04  energy without entropy=  -0.182336713140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1493
    SETDIJ:  cpu time      1.0125: real time      1.0186
    EDDIAG:  cpu time      0.8302: real time      0.8386
  RMM-DIIS:  cpu time      2.9604: real time      2.9908
    ORTHCH:  cpu time      0.1420: real time      0.1432
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2415: real time      5.2901

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.5718090E-03  (-0.5420409E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706335 magnetization      -0.0007497

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  0.9454  0.9454  0.5147  0.5147

  free energy =  -0.182336770321E+04  energy without entropy=  -0.182336770321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1525: real time      0.1778
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6470: real time      0.6525
  RMM-DIIS:  cpu time      2.4921: real time      2.5130
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4452: real time      4.5032

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) :-0.1021155E-03  (-0.9468298E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706335 magnetization      -0.0007497

  free energy =  -0.182336780533E+04  energy without entropy=  -0.182336780533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      1.7243: real time      1.7375
    FORCOR:  cpu time      1.2014: real time      1.2073
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780533 eV

  energy  without entropy=    -1823.36780533  energy(sigma->0) =    -1823.36780533
 
 d Force = 0.9400412E-06[ 0.878E-06, 0.100E-05]  d Energy =-0.1895103E-04 0.199E-04
 d Force = 0.3502173E-03[ 0.349E-03, 0.351E-03]  d Ewald  = 0.3502171E-03 0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002988    0.001445
  FORCE total and by dimension    0.025035    0.002763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.902 BETA=-0.903
    WAVPRE:  cpu time      0.4378: real time      0.4853
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135686.77 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6802: real time      0.6856
     LOOP+:  cpu time     40.3908: real time     40.8173


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1485
    SETDIJ:  cpu time      1.0177: real time      1.0228
     EDDAV:  cpu time      6.2143: real time      6.2649
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1487: real time      0.1496
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      7.5349: real time      7.5932

 eigenvalue-minimisations  :  3924
 total energy-change (2. order) : 0.1621805E-01  (-0.1005692E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6737994 magnetization       0.0011019

  free energy =  -0.182335148517E+04  energy without entropy=  -0.182335148517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1495
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6503: real time      0.6559
  RMM-DIIS:  cpu time      3.3985: real time      3.4273
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5011: real time      5.5436

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.1254013E-01  (-0.1254020E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712942 magnetization      -0.0009463

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.182336402529E+04  energy without entropy=  -0.182336402529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6411: real time      0.6464
  RMM-DIIS:  cpu time      3.5473: real time      3.5778
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6377: real time      5.6818

 eigenvalue-minimisations  :  3573
 total energy-change (2. order) :-0.3422598E-02  (-0.3301267E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703700 magnetization      -0.0006694

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  0.6171  0.6171

  free energy =  -0.182336744789E+04  energy without entropy=  -0.182336744789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6426: real time      0.6483
  RMM-DIIS:  cpu time      2.7157: real time      2.7391
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8066: real time      4.8437

 eigenvalue-minimisations  :  2681
 total energy-change (2. order) :-0.2999958E-03  (-0.2814161E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708954 magnetization      -0.0004344

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  0.9373  0.9373  0.5693

  free energy =  -0.182336774789E+04  energy without entropy=  -0.182336774789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1513
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      2.3955: real time      2.4157
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3372: real time      4.3703

 eigenvalue-minimisations  :  2284
 total energy-change (2. order) :-0.7017911E-04  (-0.6863396E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708954 magnetization      -0.0004344

  free energy =  -0.182336781807E+04  energy without entropy=  -0.182336781807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1408: real time      0.1418
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7743: real time      1.7883
    FORCOR:  cpu time      1.2014: real time      1.2070
    FORHAR:  cpu time      0.0637: real time      0.0640
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781807 eV

  energy  without entropy=    -1823.36781807  energy(sigma->0) =    -1823.36781807
 
 d Force = 0.9116108E-06[ 0.830E-06, 0.993E-06]  d Energy = 0.1273662E-04-0.118E-04
 d Force = 0.3304001E-03[ 0.329E-03, 0.331E-03]  d Ewald  = 0.3304001E-03 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002946    0.001424
  FORCE total and by dimension    0.024665    0.002643
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.844 BETA=-0.847
    WAVPRE:  cpu time      0.4452: real time      0.4970
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135687.20 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6324: real time      0.6375
     LOOP+:  cpu time     33.4140: real time     33.7213


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0170: real time      1.0217
     EDDAV:  cpu time      8.0244: real time      8.0892
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      9.3405: real time      9.4126

 eigenvalue-minimisations  :  5484
 total energy-change (2. order) : 0.5509788E-01  (-0.2075716E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696130 magnetization      -0.0012143

  free energy =  -0.182331265001E+04  energy without entropy=  -0.182331265001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1525: real time      0.1537
    SETDIJ:  cpu time      1.0149: real time      1.0197
    EDDIAG:  cpu time      0.6546: real time      0.6600
  RMM-DIIS:  cpu time      3.4037: real time      3.4327
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5123: real time      5.5547

 eigenvalue-minimisations  :  3406
 total energy-change (2. order) :-0.4389567E-01  (-0.4390698E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6686787 magnetization      -0.0014029

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5354
  0.5354

  free energy =  -0.182335654568E+04  energy without entropy=  -0.182335654568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0151: real time      1.0197
    EDDIAG:  cpu time      0.6406: real time      0.6460
  RMM-DIIS:  cpu time      3.5277: real time      3.5587
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6179: real time      5.6623

 eigenvalue-minimisations  :  3588
 total energy-change (2. order) :-0.9943361E-02  (-0.9268999E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6685375 magnetization      -0.0008417

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5603
  0.5603  0.5603

  free energy =  -0.182336648904E+04  energy without entropy=  -0.182336648904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1744: real time      0.1767
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6453: real time      0.6507
  RMM-DIIS:  cpu time      3.0756: real time      3.1024
    ORTHCH:  cpu time      0.1760: real time      0.1776
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.1636: real time      0.1648
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2589: real time      5.3011

 eigenvalue-minimisations  :  3062
 total energy-change (2. order) :-0.1149231E-02  (-0.1066218E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696305 magnetization      -0.0005621

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  0.7392  0.7392  0.4845

  free energy =  -0.182336763827E+04  energy without entropy=  -0.182336763827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1669: real time      0.1682
    SETDIJ:  cpu time      1.0158: real time      1.0210
    EDDIAG:  cpu time      0.6419: real time      0.6475
  RMM-DIIS:  cpu time      2.6234: real time      2.6456
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5867: real time      4.6218

 eigenvalue-minimisations  :  2505
 total energy-change (2. order) :-0.1615955E-03  (-0.1559202E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696305 magnetization      -0.0005621

  free energy =  -0.182336779987E+04  energy without entropy=  -0.182336779987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.8130: real time      1.8284
    FORCOR:  cpu time      1.2023: real time      1.2084
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0040: real time      0.0040
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779987 eV

  energy  without entropy=    -1823.36779987  energy(sigma->0) =    -1823.36779987
 
 d Force = 0.8627771E-06[ 0.788E-06, 0.937E-06]  d Energy =-0.1819877E-04 0.191E-04
 d Force = 0.3064057E-03[ 0.305E-03, 0.308E-03]  d Ewald  = 0.3064059E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2108: real time      1.2176


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002787    0.001408
  FORCE total and by dimension    0.024391    0.002622
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.974
    WAVPRE:  cpu time      0.4600: real time      0.5140
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135687.02 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      2.0327: real time      2.0437
     LOOP+:  cpu time     37.3428: real time     37.6858


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0275: real time      1.0329
     EDDAV:  cpu time      7.7131: real time      7.7754
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      9.0402: real time      9.1104

 eigenvalue-minimisations  :  5046
 total energy-change (2. order) : 0.3697396E+00  (-0.5841723E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6464323 magnetization       0.0253152

  free energy =  -0.182299789866E+04  energy without entropy=  -0.182299789866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1502
    SETDIJ:  cpu time      1.0154: real time      1.0204
    EDDIAG:  cpu time      0.6503: real time      0.6558
  RMM-DIIS:  cpu time      3.3535: real time      3.3818
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4553: real time      5.4974

 eigenvalue-minimisations  :  3443
 total energy-change (2. order) :-0.2982779E+00  (-0.2983317E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6572652 magnetization       0.0079319

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4800
  0.4800

  free energy =  -0.182329617655E+04  energy without entropy=  -0.182329617655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0156: real time      1.0205
    EDDIAG:  cpu time      0.6448: real time      0.6502
  RMM-DIIS:  cpu time      3.6926: real time      3.7246
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7892: real time      5.8346

 eigenvalue-minimisations  :  3774
 total energy-change (2. order) :-0.6577701E-01  (-0.5348112E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6645246 magnetization       0.0004889

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6137
  0.6137  0.6137

  free energy =  -0.182336195357E+04  energy without entropy=  -0.182336195357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1625: real time      0.1663
    SETDIJ:  cpu time      1.0162: real time      1.0207
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      3.3475: real time      3.3761
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4554: real time      5.4997

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.5135472E-02  (-0.4421813E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6679581 magnetization      -0.0004498

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.7017  0.7017  0.4666

  free energy =  -0.182336708904E+04  energy without entropy=  -0.182336708904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0153: real time      1.0198
    EDDIAG:  cpu time      0.6411: real time      0.6463
  RMM-DIIS:  cpu time      3.0016: real time      3.0265
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1474: real time      0.1482
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0940: real time      5.1318

 eigenvalue-minimisations  :  2937
 total energy-change (2. order) :-0.6105980E-03  (-0.5904242E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692643 magnetization      -0.0004846

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.8695  0.8695  0.5014  0.5014

  free energy =  -0.182336769964E+04  energy without entropy=  -0.182336769964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1499
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6382: real time      0.6436
  RMM-DIIS:  cpu time      2.5053: real time      2.5265
    ORTHCH:  cpu time      0.1938: real time      0.1950
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.5026: real time      4.5366

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) :-0.1052882E-03  (-0.9743359E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692643 magnetization      -0.0004846

  free energy =  -0.182336780492E+04  energy without entropy=  -0.182336780492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0708: real time      0.0710
    FORNL :  cpu time      1.7558: real time      1.7699
    FORCOR:  cpu time      1.2012: real time      1.2069
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780492 eV

  energy  without entropy=    -1823.36780492  energy(sigma->0) =    -1823.36780492
 
 d Force = 0.8352057E-06[ 0.775E-06, 0.896E-06]  d Energy = 0.5058202E-05-0.422E-05
 d Force = 0.2788690E-03[ 0.278E-03, 0.280E-03]  d Ewald  = 0.2788688E-03 0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2115: real time      1.2177


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002747    0.001417
  FORCE total and by dimension    0.024544    0.002625
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
    WAVPRE:  cpu time      0.4395: real time      0.4901
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135686.39 KBytes
  max/ min on nodes  :       7004.67       4275.98

    ORTHCH:  cpu time      0.6463: real time      0.6515
     LOOP+:  cpu time     40.9189: real time     41.2988


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0190: real time      1.0236
     EDDAV:  cpu time      6.8618: real time      6.9180
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.1523: real time      0.1531
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      8.1888: real time      8.2520

 eigenvalue-minimisations  :  4518
 total energy-change (2. order) : 0.3213628E-01  (-0.7611307E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696171 magnetization       0.0007409

  free energy =  -0.182333556336E+04  energy without entropy=  -0.182333556336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1770
    SETDIJ:  cpu time      1.0155: real time      1.0206
    EDDIAG:  cpu time      0.6527: real time      0.6583
  RMM-DIIS:  cpu time      3.4317: real time      3.4621
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5435: real time      5.6081

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.2530239E-01  (-0.2528973E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699016 magnetization      -0.0014076

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  0.6581

  free energy =  -0.182336086575E+04  energy without entropy=  -0.182336086575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      3.5931: real time      3.6246
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6858: real time      5.7308

 eigenvalue-minimisations  :  3657
 total energy-change (2. order) :-0.6140058E-02  (-0.5809600E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701065 magnetization      -0.0011727

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9730
  1.3176  0.6284

  free energy =  -0.182336700581E+04  energy without entropy=  -0.182336700581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6430: real time      0.6484
  RMM-DIIS:  cpu time      3.0140: real time      3.0395
    ORTHCH:  cpu time      0.1719: real time      0.1731
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.1733: real time      0.1745
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1718: real time      5.2115

 eigenvalue-minimisations  :  2971
 total energy-change (2. order) :-0.6682009E-03  (-0.6178632E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719486 magnetization      -0.0004318

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1253
  2.1045  0.6556  0.6156

  free energy =  -0.182336767401E+04  energy without entropy=  -0.182336767401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.5360: real time      2.5575
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4715: real time      4.5058

 eigenvalue-minimisations  :  2465
 total energy-change (2. order) :-0.1340508E-03  (-0.1239334E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719486 magnetization      -0.0004318

  free energy =  -0.182336780806E+04  energy without entropy=  -0.182336780806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7430: real time      1.7572
    FORCOR:  cpu time      1.2032: real time      1.2092
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780806 eV

  energy  without entropy=    -1823.36780806  energy(sigma->0) =    -1823.36780806
 
 d Force = 0.8069223E-06[ 0.723E-06, 0.891E-06]  d Energy = 0.3135414E-05-0.233E-05
 d Force = 0.2457891E-03[ 0.245E-03, 0.247E-03]  d Ewald  = 0.2457896E-03-0.568E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002739    0.001385
  FORCE total and by dimension    0.023980    0.002631
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.820 BETA=-0.823
    WAVPRE:  cpu time      0.4314: real time      0.4868
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135685.45 KBytes
  max/ min on nodes  :       7004.67       4275.61

    ORTHCH:  cpu time      0.6396: real time      0.6447
     LOOP+:  cpu time     34.5905: real time     34.9389


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1509
    SETDIJ:  cpu time      1.0191: real time      1.0243
     EDDAV:  cpu time      7.4522: real time      7.5250
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1521: real time      0.1531
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.7772: real time      8.8578

 eigenvalue-minimisations  :  4842
 total energy-change (2. order) : 0.2539529E+00  (-0.1384305E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6521779 magnetization       0.0225478

  free energy =  -0.182311372114E+04  energy without entropy=  -0.182311372114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1518: real time      0.1745
    SETDIJ:  cpu time      1.0165: real time      1.0213
    EDDIAG:  cpu time      0.6495: real time      0.6550
  RMM-DIIS:  cpu time      3.3363: real time      3.3648
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4424: real time      5.5059

 eigenvalue-minimisations  :  3443
 total energy-change (2. order) :-0.1995282E+00  (-0.1995551E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6632223 magnetization       0.0082369

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5457
  0.5457

  free energy =  -0.182331324931E+04  energy without entropy=  -0.182331324931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6420: real time      0.6474
  RMM-DIIS:  cpu time      3.5784: real time      3.6091
    ORTHCH:  cpu time      0.1646: real time      0.1658
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6997: real time      5.7444

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.5031763E-01  (-0.4511264E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698435 magnetization       0.0017202

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524  0.6524

  free energy =  -0.182336356694E+04  energy without entropy=  -0.182336356694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6437: real time      0.6492
  RMM-DIIS:  cpu time      3.0984: real time      3.1248
    ORTHCH:  cpu time      0.1279: real time      0.1468
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1800: real time      5.2382

 eigenvalue-minimisations  :  3119
 total energy-change (2. order) :-0.3598042E-02  (-0.3079745E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711010 magnetization       0.0004350

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  0.8851  0.8851  0.5977

  free energy =  -0.182336716498E+04  energy without entropy=  -0.182336716498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1492
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6423: real time      0.6480
  RMM-DIIS:  cpu time      2.8379: real time      2.8623
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1500: real time      0.1516
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9327: real time      4.9716

 eigenvalue-minimisations  :  2845
 total energy-change (2. order) :-0.5739605E-03  (-0.5447015E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714360 magnetization       0.0001292

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9183
  1.1625  1.1625  0.6741  0.6741

  free energy =  -0.182336773894E+04  energy without entropy=  -0.182336773894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.7149: real time      0.7231
  RMM-DIIS:  cpu time      2.4271: real time      2.4475
    ORTHCH:  cpu time      0.1368: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4402: real time      4.4759

 eigenvalue-minimisations  :  2332
 total energy-change (2. order) :-0.8142803E-04  (-0.7542480E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714360 magnetization       0.0001292

  free energy =  -0.182336782037E+04  energy without entropy=  -0.182336782037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7285: real time      1.7425
    FORCOR:  cpu time      1.2990: real time      1.3057
    FORHAR:  cpu time      0.0629: real time      0.0632
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782037 eV

  energy  without entropy=    -1823.36782037  energy(sigma->0) =    -1823.36782037
 
 d Force = 0.7594938E-06[ 0.691E-06, 0.828E-06]  d Energy = 0.1231187E-04-0.116E-04
 d Force = 0.2142859E-03[ 0.213E-03, 0.215E-03]  d Ewald  = 0.2142854E-03 0.480E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002711    0.001377
  FORCE total and by dimension    0.023849    0.002591
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
    WAVPRE:  cpu time      0.4383: real time      0.4860
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135684.89 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6328: real time      0.6378
     LOOP+:  cpu time     40.1184: real time     40.5285


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1488
    SETDIJ:  cpu time      1.0177: real time      1.0225
     EDDAV:  cpu time      5.2548: real time      5.2974
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1526: real time      0.1537
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      6.5795: real time      6.6294

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.9506494E-02  (-0.9722315E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6721065 magnetization       0.0001134

  free energy =  -0.182335823245E+04  energy without entropy=  -0.182335823245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0136: real time      1.0181
    EDDIAG:  cpu time      0.6916: real time      0.6973
  RMM-DIIS:  cpu time      3.3790: real time      3.4094
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5187: real time      5.5627

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) :-0.7915900E-02  (-0.7914105E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700547 magnetization      -0.0004678

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.182336614835E+04  energy without entropy=  -0.182336614835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6431: real time      0.6485
  RMM-DIIS:  cpu time      3.3193: real time      3.3480
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4110: real time      5.4532

 eigenvalue-minimisations  :  3257
 total energy-change (2. order) :-0.1464804E-02  (-0.1413950E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702519 magnetization      -0.0002680

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063  0.7063

  free energy =  -0.182336761315E+04  energy without entropy=  -0.182336761315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6471: real time      0.6527
  RMM-DIIS:  cpu time      2.7430: real time      2.7666
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6896: real time      4.7256

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.1786665E-03  (-0.1710651E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702519 magnetization      -0.0002680

  free energy =  -0.182336779182E+04  energy without entropy=  -0.182336779182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000  -0.000
  171        0.000  -0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1508: real time      0.1544
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7299: real time      1.7432
    FORCOR:  cpu time      1.2021: real time      1.2078
    FORHAR:  cpu time      0.0620: real time      0.0622
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779182 eV

  energy  without entropy=    -1823.36779182  energy(sigma->0) =    -1823.36779182
 
 d Force = 0.7489388E-06[ 0.700E-06, 0.798E-06]  d Energy =-0.2855145E-04 0.293E-04
 d Force = 0.1799140E-03[ 0.179E-03, 0.181E-03]  d Ewald  = 0.1799140E-03-0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2177: real time      1.2239


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002748    0.001368
  FORCE total and by dimension    0.023689    0.002609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.936
    WAVPRE:  cpu time      0.4360: real time      0.4859
    FEWALD:  cpu time      0.0266: real time      0.0268

 real space projection operators:
  total allocation   :     135685.02 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6496: real time      0.6547
     LOOP+:  cpu time     27.7734: real time     28.0482


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1509
    SETDIJ:  cpu time      1.0173: real time      1.0220
     EDDAV:  cpu time      7.7794: real time      7.8458
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1518: real time      0.1528
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      9.1027: real time      9.1763

 eigenvalue-minimisations  :  5346
 total energy-change (2. order) : 0.1433120E+00  (-0.1743610E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6652182 magnetization       0.0081988

  free energy =  -0.182322430113E+04  energy without entropy=  -0.182322430113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1590
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.8110: real time      0.8170
  RMM-DIIS:  cpu time      3.2488: real time      3.2766
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5150: real time      5.5593

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) :-0.1148718E+00  (-0.1149057E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6678269 magnetization       0.0041354

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4797
  0.4797

  free energy =  -0.182333917298E+04  energy without entropy=  -0.182333917298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0156: real time      1.0205
    EDDIAG:  cpu time      0.6583: real time      0.6638
  RMM-DIIS:  cpu time      3.5151: real time      3.5454
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6230: real time      5.6670

 eigenvalue-minimisations  :  3626
 total energy-change (2. order) :-0.2466803E-01  (-0.2260493E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6674624 magnetization       0.0015243

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5325
  0.5325  0.5325

  free energy =  -0.182336384100E+04  energy without entropy=  -0.182336384100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6414: real time      0.6470
  RMM-DIIS:  cpu time      3.2716: real time      3.3012
    ORTHCH:  cpu time      0.1356: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3602: real time      5.4070

 eigenvalue-minimisations  :  3343
 total energy-change (2. order) :-0.3258183E-02  (-0.3074708E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689973 magnetization       0.0006576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5773
  0.6531  0.6531  0.4257

  free energy =  -0.182336709919E+04  energy without entropy=  -0.182336709919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.6469: real time      0.6524
  RMM-DIIS:  cpu time      3.0024: real time      3.0352
    ORTHCH:  cpu time      0.1423: real time      0.1437
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1476
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.1047: real time      5.1515

 eigenvalue-minimisations  :  2867
 total energy-change (2. order) :-0.6254724E-03  (-0.6119890E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701115 magnetization       0.0004114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  0.8127  0.8127  0.4495  0.4495

  free energy =  -0.182336772466E+04  energy without entropy=  -0.182336772466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1703: real time      0.1728
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6406: real time      0.6460
  RMM-DIIS:  cpu time      2.4546: real time      2.4755
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4182: real time      4.4530

 eigenvalue-minimisations  :  2396
 total energy-change (2. order) :-0.8909221E-04  (-0.8458455E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701115 magnetization       0.0004114

  free energy =  -0.182336781375E+04  energy without entropy=  -0.182336781375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      2.7445: real time      2.7841
    FORCOR:  cpu time      1.2011: real time      1.2137
    FORHAR:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781375 eV

  energy  without entropy=    -1823.36781375  energy(sigma->0) =    -1823.36781375
 
 d Force = 0.7368663E-06[ 0.667E-06, 0.806E-06]  d Energy = 0.2193005E-04-0.212E-04
 d Force = 0.1445956E-03[ 0.144E-03, 0.146E-03]  d Ewald  = 0.1445956E-03 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002854    0.001376
  FORCE total and by dimension    0.023825    0.002616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.90E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.988
    WAVPRE:  cpu time      0.5285: real time      0.5876
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135685.45 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6324: real time      0.6375
     LOOP+:  cpu time     41.7474: real time     42.1656


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0167: real time      1.0218
     EDDAV:  cpu time      5.1708: real time      5.2139
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1568: real time      0.1577
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.4958: real time      6.5465

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.1381156E-01  (-0.6847267E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700036 magnetization       0.0011698

  free energy =  -0.182335391310E+04  energy without entropy=  -0.182335391310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1511
    SETDIJ:  cpu time      1.0165: real time      1.0216
    EDDIAG:  cpu time      0.6497: real time      0.6551
  RMM-DIIS:  cpu time      3.2574: real time      3.2849
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3605: real time      5.4017

 eigenvalue-minimisations  :  3299
 total energy-change (2. order) :-0.1057469E-01  (-0.1056822E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700777 magnetization      -0.0002015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6280
  0.6280

  free energy =  -0.182336448778E+04  energy without entropy=  -0.182336448778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6427: real time      0.6481
  RMM-DIIS:  cpu time      3.4184: real time      3.4609
    ORTHCH:  cpu time      0.1759: real time      0.1771
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5506: real time      5.6069

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.2908832E-02  (-0.2840343E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699850 magnetization      -0.0001648

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  0.7081  0.7081

  free energy =  -0.182336739661E+04  energy without entropy=  -0.182336739661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6451: real time      0.6505
  RMM-DIIS:  cpu time      2.7731: real time      2.7963
    ORTHCH:  cpu time      0.1401: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1489: real time      0.1500
    MIXING:  cpu time      0.0030: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.8729: real time      4.9099

 eigenvalue-minimisations  :  2717
 total energy-change (2. order) :-0.3535572E-03  (-0.3464628E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711653 magnetization      -0.0000759

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9602
  1.5220  0.7529  0.6056

  free energy =  -0.182336775017E+04  energy without entropy=  -0.182336775017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      2.3350: real time      2.3547
    ORTHCH:  cpu time      0.1385: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2799: real time      4.3122

 eigenvalue-minimisations  :  2207
 total energy-change (2. order) :-0.7169756E-04  (-0.7167529E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711653 magnetization      -0.0000759

  free energy =  -0.182336782187E+04  energy without entropy=  -0.182336782187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7727: real time      1.7865
    FORCOR:  cpu time      1.2010: real time      1.2070
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782187 eV

  energy  without entropy=    -1823.36782187  energy(sigma->0) =    -1823.36782187
 
 d Force = 0.7052811E-06[ 0.629E-06, 0.782E-06]  d Energy = 0.8117226E-05-0.741E-05
 d Force = 0.1061622E-03[ 0.105E-03, 0.107E-03]  d Ewald  = 0.1061622E-03-0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002739    0.001350
  FORCE total and by dimension    0.023386    0.002620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.896 BETA=-0.899
    WAVPRE:  cpu time     12.5123: real time     12.9892
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135686.52 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6332: real time      0.6383
     LOOP+:  cpu time     44.1945: real time     44.9350


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1515: real time      0.1530
    SETDIJ:  cpu time      1.0184: real time      1.0234
     EDDAV:  cpu time      5.7821: real time      5.8341
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.1036: real time      7.1632

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.2306904E-01  (-0.4365497E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6737246 magnetization      -0.0014356

  free energy =  -0.182334468113E+04  energy without entropy=  -0.182334468113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1779
    SETDIJ:  cpu time      1.0148: real time      1.0193
    EDDIAG:  cpu time      0.6497: real time      0.6551
  RMM-DIIS:  cpu time      3.1574: real time      3.1846
    ORTHCH:  cpu time      0.1395: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2686: real time      5.3293

 eigenvalue-minimisations  :  3242
 total energy-change (2. order) :-0.1771756E-01  (-0.1772614E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715340 magnetization      -0.0014846

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6153
  0.6153

  free energy =  -0.182336239870E+04  energy without entropy=  -0.182336239870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1511
    SETDIJ:  cpu time      1.0150: real time      1.0195
    EDDIAG:  cpu time      0.7592: real time      0.7652
  RMM-DIIS:  cpu time      3.3859: real time      3.4146
    ORTHCH:  cpu time      0.1379: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5982: real time      5.6407

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.4837228E-02  (-0.4606508E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703708 magnetization      -0.0007583

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512  0.6512

  free energy =  -0.182336723592E+04  energy without entropy=  -0.182336723592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6426: real time      0.6480
  RMM-DIIS:  cpu time      2.7623: real time      2.7864
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8546: real time      4.8919

 eigenvalue-minimisations  :  2709
 total energy-change (2. order) :-0.4940393E-03  (-0.4602449E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708352 magnetization      -0.0003966

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8410
  0.9604  0.9604  0.6022

  free energy =  -0.182336772996E+04  energy without entropy=  -0.182336772996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1490
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      2.4569: real time      2.4816
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3976: real time      4.4347

 eigenvalue-minimisations  :  2308
 total energy-change (2. order) :-0.8983954E-04  (-0.8792862E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708352 magnetization      -0.0003966

  free energy =  -0.182336781980E+04  energy without entropy=  -0.182336781980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7267: real time      1.7400
    FORCOR:  cpu time      1.2020: real time      1.2079
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781980 eV

  energy  without entropy=    -1823.36781980  energy(sigma->0) =    -1823.36781980
 
 d Force = 0.6469225E-06[ 0.559E-06, 0.735E-06]  d Energy =-0.2065717E-05 0.271E-05
 d Force = 0.6766680E-04[ 0.667E-04, 0.687E-04]  d Ewald  = 0.6766717E-04-0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002766    0.001345
  FORCE total and by dimension    0.023304    0.002638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.975
    WAVPRE:  cpu time      0.4679: real time      0.5202
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6913: real time      0.6966
     LOOP+:  cpu time     32.8254: real time     33.1619


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1493
    SETDIJ:  cpu time      1.0199: real time      1.0247
     EDDAV:  cpu time      6.2935: real time      6.3443
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.6133: real time      7.6715

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.2549738E-01  (-0.1956595E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6687580 magnetization       0.0008314

  free energy =  -0.182334223258E+04  energy without entropy=  -0.182334223258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1479
    SETDIJ:  cpu time      1.0150: real time      1.0196
    EDDIAG:  cpu time      0.6479: real time      0.6534
  RMM-DIIS:  cpu time      3.2072: real time      3.2339
    ORTHCH:  cpu time      0.1392: real time      0.1405
       DOS:  cpu time      0.0019: real time      0.0026
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3054: real time      5.3466

 eigenvalue-minimisations  :  3153
 total energy-change (2. order) :-0.2057125E-01  (-0.2057193E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698519 magnetization      -0.0003018

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  0.5262

  free energy =  -0.182336280383E+04  energy without entropy=  -0.182336280383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.6438: real time      0.6493
  RMM-DIIS:  cpu time      3.2344: real time      3.2623
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3296: real time      5.3706

 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.4281593E-02  (-0.3974743E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703803 magnetization      -0.0004288

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5711
  0.5711  0.5711

  free energy =  -0.182336708542E+04  energy without entropy=  -0.182336708542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1606: real time      0.1649
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6413: real time      0.6470
  RMM-DIIS:  cpu time      2.6848: real time      2.7077
    ORTHCH:  cpu time      0.1860: real time      0.1874
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8349: real time      4.8752

 eigenvalue-minimisations  :  2549
 total energy-change (2. order) :-0.6628947E-03  (-0.6081549E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708099 magnetization      -0.0003293

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.7086  0.7086  0.4822

  free energy =  -0.182336774831E+04  energy without entropy=  -0.182336774831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1647: real time      0.1660
    SETDIJ:  cpu time      1.0168: real time      1.0219
    EDDIAG:  cpu time      0.6422: real time      0.6477
  RMM-DIIS:  cpu time      2.3288: real time      2.3482
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2915: real time      4.3239

 eigenvalue-minimisations  :  2121
 total energy-change (2. order) :-0.7528398E-04  (-0.7105837E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708099 magnetization      -0.0003293

  free energy =  -0.182336782360E+04  energy without entropy=  -0.182336782360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7440: real time      1.7610
    FORCOR:  cpu time      1.2010: real time      1.2073
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782360 eV

  energy  without entropy=    -1823.36782360  energy(sigma->0) =    -1823.36782360
 
 d Force = 0.6080515E-06[ 0.550E-06, 0.666E-06]  d Energy = 0.3795052E-05-0.319E-05
 d Force = 0.3081012E-04[ 0.299E-04, 0.318E-04]  d Ewald  = 0.3080947E-04 0.648E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002765    0.001341
  FORCE total and by dimension    0.023235    0.002644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.931
    WAVPRE:  cpu time      0.4423: real time      0.4953
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6357: real time      0.6411
     LOOP+:  cpu time     32.9104: real time     33.2182


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      0.8887: real time      1.0203
     EDDAV:  cpu time      9.4659: real time      9.5302
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1561: real time      0.1571
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time     10.6670: real time     10.8654

 eigenvalue-minimisations  :  4092
 total energy-change (2. order) : 0.2679400E-01  (-0.1920067E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6679442 magnetization       0.0013092

  free energy =  -0.182334095432E+04  energy without entropy=  -0.182334095432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1786
    SETDIJ:  cpu time      1.0166: real time      1.0215
    EDDIAG:  cpu time      0.6499: real time      0.6553
  RMM-DIIS:  cpu time      3.1996: real time      3.2267
    ORTHCH:  cpu time      0.1432: real time      0.1446
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3165: real time      5.3777

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.2146981E-01  (-0.2147048E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696062 magnetization      -0.0000053

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5188
  0.5188

  free energy =  -0.182336242413E+04  energy without entropy=  -0.182336242413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6463: real time      0.6518
  RMM-DIIS:  cpu time      3.4082: real time      3.4461
    ORTHCH:  cpu time      0.1405: real time      0.1416
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1462: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5067: real time      5.5582

 eigenvalue-minimisations  :  3439
 total energy-change (2. order) :-0.4835530E-02  (-0.4498236E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703304 magnetization      -0.0002825

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5333
  0.5333  0.5333

  free energy =  -0.182336725966E+04  energy without entropy=  -0.182336725966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6424: real time      0.6479
  RMM-DIIS:  cpu time      2.8158: real time      2.8406
    ORTHCH:  cpu time      0.1437: real time      0.1484
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1531
    MIXING:  cpu time      0.0025: real time      0.0087
    --------------------------------------------
      LOOP:  cpu time      4.9131: real time      4.9680

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.4692258E-03  (-0.4209327E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708827 magnetization      -0.0002563

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.7699  0.7699  0.5032

  free energy =  -0.182336772888E+04  energy without entropy=  -0.182336772888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6407: real time      0.6461
  RMM-DIIS:  cpu time      2.4135: real time      2.4345
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3539: real time      4.3874

 eigenvalue-minimisations  :  2262
 total energy-change (2. order) :-0.9449292E-04  (-0.9020892E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708827 magnetization      -0.0002563

  free energy =  -0.182336782338E+04  energy without entropy=  -0.182336782338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
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  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
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  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
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  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7233: real time      1.7389
    FORCOR:  cpu time      1.2017: real time      1.2079
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782338 eV

  energy  without entropy=    -1823.36782338  energy(sigma->0) =    -1823.36782338
 
 d Force = 0.6106626E-06[ 0.563E-06, 0.659E-06]  d Energy =-0.2221932E-06 0.833E-06
 d Force =-0.6984653E-05[-0.791E-05,-0.606E-05]  d Ewald  =-0.6984184E-05-0.466E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002723    0.001333
  FORCE total and by dimension    0.023093    0.002619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.91E-06

 Prediction of Wavefunctions ALPHA= 1.919 BETA=-0.920
    WAVPRE:  cpu time      0.4265: real time      0.4796
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6322: real time      0.6379
     LOOP+:  cpu time     36.2534: real time     36.7529


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1848: real time      0.1865
    SETDIJ:  cpu time      1.0194: real time      1.0246
     EDDAV:  cpu time      5.2187: real time      5.2610
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1530: real time      0.1539
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.5813: real time      6.6314

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.9226443E-02  (-0.8720707E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6721698 magnetization      -0.0000440

  free energy =  -0.182335850244E+04  energy without entropy=  -0.182335850244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0137: real time      1.0193
    EDDIAG:  cpu time      0.6502: real time      0.6556
  RMM-DIIS:  cpu time      3.0417: real time      3.0673
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1397: real time      5.1794

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.7192882E-02  (-0.7192940E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712343 magnetization       0.0004769

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5582
  0.5582

  free energy =  -0.182336569532E+04  energy without entropy=  -0.182336569532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1721: real time      0.1760
    SETDIJ:  cpu time      1.0226: real time      1.0292
    EDDIAG:  cpu time      0.6855: real time      0.6911
  RMM-DIIS:  cpu time      3.1283: real time      3.1561
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2963: real time      5.3423

 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1914052E-02  (-0.1867324E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706994 magnetization       0.0001964

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5616
  0.5616  0.5616

  free energy =  -0.182336760937E+04  energy without entropy=  -0.182336760937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6427: real time      0.6483
  RMM-DIIS:  cpu time      2.6134: real time      2.6362
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.5554: real time      4.5906

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.1795528E-03  (-0.1726517E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706994 magnetization       0.0001964

  free energy =  -0.182336778893E+04  energy without entropy=  -0.182336778893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1419
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7279: real time      1.7439
    FORCOR:  cpu time      1.2032: real time      1.2090
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778893 eV

  energy  without entropy=    -1823.36778893  energy(sigma->0) =    -1823.36778893
 
 d Force = 0.5789454E-06[ 0.490E-06, 0.668E-06]  d Energy =-0.3444959E-04 0.350E-04
 d Force =-0.4419818E-04[-0.451E-04,-0.433E-04]  d Ewald  =-0.4419851E-04 0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002724    0.001346
  FORCE total and by dimension    0.023316    0.002632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367738 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
    WAVPRE:  cpu time      0.4316: real time      0.4837
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6348: real time      0.6400
     LOOP+:  cpu time     27.0825: real time     27.3753


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0170: real time      1.0219
     EDDAV:  cpu time      5.3393: real time      5.3816
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1507: real time      0.1516
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.6599: real time      6.7096

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.9161210E-02  (-0.1961455E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6732084 magnetization      -0.0002474

  free energy =  -0.182335844816E+04  energy without entropy=  -0.182335844816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1500
    SETDIJ:  cpu time      1.0138: real time      1.0186
    EDDIAG:  cpu time      0.6502: real time      0.6557
  RMM-DIIS:  cpu time      3.2175: real time      3.2450
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3174: real time      5.3584

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.7095181E-02  (-0.7094804E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711656 magnetization      -0.0005832

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.5764

  free energy =  -0.182336554334E+04  energy without entropy=  -0.182336554334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1729: real time      0.1750
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6431: real time      0.6487
  RMM-DIIS:  cpu time      3.3087: real time      3.3377
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4279: real time      5.4717

 eigenvalue-minimisations  :  3343
 total energy-change (2. order) :-0.2122305E-02  (-0.2086165E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701501 magnetization      -0.0002204

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5761
  0.5761  0.5761

  free energy =  -0.182336766565E+04  energy without entropy=  -0.182336766565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6416: real time      0.6473
  RMM-DIIS:  cpu time      2.6103: real time      2.6329
    ORTHCH:  cpu time      0.1541: real time      0.1552
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5687: real time      4.6042

 eigenvalue-minimisations  :  2476
 total energy-change (2. order) :-0.1428651E-03  (-0.1394432E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701501 magnetization      -0.0002204

  free energy =  -0.182336780851E+04  energy without entropy=  -0.182336780851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7243: real time      1.7377
    FORCOR:  cpu time      1.2026: real time      1.2085
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780851 eV

  energy  without entropy=    -1823.36780851  energy(sigma->0) =    -1823.36780851
 
 d Force = 0.5493793E-06[ 0.499E-06, 0.600E-06]  d Energy = 0.1958811E-04-0.190E-04
 d Force =-0.8092021E-04[-0.818E-04,-0.801E-04]  d Ewald  =-0.8092031E-04 0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2099: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002714    0.001342
  FORCE total and by dimension    0.023237    0.002605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.935 BETA=-0.935
    WAVPRE:  cpu time      0.4304: real time      0.4864
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6313: real time      0.6363
     LOOP+:  cpu time     27.4775: real time     27.7672


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0178: real time      1.0229
     EDDAV:  cpu time      5.4420: real time      5.4857
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1520: real time      0.1531
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      6.7649: real time      6.8165

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.8396332E-02  (-0.3182689E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716663 magnetization      -0.0005302

  free energy =  -0.182335926932E+04  energy without entropy=  -0.182335926932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6493: real time      0.6549
  RMM-DIIS:  cpu time      3.1260: real time      3.1526
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2273: real time      5.2677

 eigenvalue-minimisations  :  3178
 total energy-change (2. order) :-0.6601667E-02  (-0.6601307E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711483 magnetization      -0.0004008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5640
  0.5640

  free energy =  -0.182336587098E+04  energy without entropy=  -0.182336587098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1512
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6444: real time      0.6500
  RMM-DIIS:  cpu time      3.2825: real time      3.3106
    ORTHCH:  cpu time      0.1399: real time      0.1414
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3812: real time      5.4236

 eigenvalue-minimisations  :  3286
 total energy-change (2. order) :-0.1767001E-02  (-0.1696057E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708049 magnetization      -0.0000925

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5598
  0.5598  0.5598

  free energy =  -0.182336763798E+04  energy without entropy=  -0.182336763798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1809: real time      0.1842
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6492: real time      0.6548
  RMM-DIIS:  cpu time      2.5854: real time      2.6073
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5672: real time      4.6038

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) :-0.1610868E-03  (-0.1466444E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708049 magnetization      -0.0000925

  free energy =  -0.182336779907E+04  energy without entropy=  -0.182336779907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      1.7295: real time      1.7433
    FORCOR:  cpu time      1.2014: real time      1.2072
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779907 eV

  energy  without entropy=    -1823.36779907  energy(sigma->0) =    -1823.36779907
 
 d Force = 0.5129170E-06[ 0.420E-06, 0.606E-06]  d Energy =-0.9443182E-05 0.996E-05
 d Force =-0.1161558E-03[-0.117E-03,-0.115E-03]  d Ewald  =-0.1161556E-03-0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002688    0.001345
  FORCE total and by dimension    0.023297    0.002576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.96E-06

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.962
    WAVPRE:  cpu time      0.4392: real time      0.4904
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135686.56 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6363: real time      0.6416
     LOOP+:  cpu time     27.4622: real time     27.7214


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0184: real time      1.0231
     EDDAV:  cpu time      5.1066: real time      5.1490
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4218: real time      6.4715

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1402436E-01  (-0.1406264E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6718914 magnetization      -0.0001448

  free energy =  -0.182335361363E+04  energy without entropy=  -0.182335361363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.7757: real time      0.7816
  RMM-DIIS:  cpu time      3.1576: real time      3.1858
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3836: real time      5.4256

 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.1127161E-01  (-0.1127135E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708598 magnetization       0.0003269

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5379
  0.5379

  free energy =  -0.182336488524E+04  energy without entropy=  -0.182336488524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1448: real time      0.1461
    SETDIJ:  cpu time      1.0143: real time      1.0188
    EDDIAG:  cpu time      0.6522: real time      0.6577
  RMM-DIIS:  cpu time      3.2812: real time      3.3110
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3799: real time      5.4228

 eigenvalue-minimisations  :  3317
 total energy-change (2. order) :-0.2605342E-02  (-0.2520364E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703326 magnetization       0.0002630

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5499
  0.5499  0.5499

  free energy =  -0.182336749058E+04  energy without entropy=  -0.182336749058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1667: real time      0.1690
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6434: real time      0.6490
  RMM-DIIS:  cpu time      2.7528: real time      2.7780
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8641: real time      4.9042

 eigenvalue-minimisations  :  2559
 total energy-change (2. order) :-0.3010618E-03  (-0.2890465E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707175 magnetization       0.0001907

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6656
  0.7466  0.7466  0.5036

  free energy =  -0.182336779164E+04  energy without entropy=  -0.182336779164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1484
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      2.2872: real time      2.3064
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2272: real time      4.2594

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.4427874E-04  (-0.4355646E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707175 magnetization       0.0001907

  free energy =  -0.182336783592E+04  energy without entropy=  -0.182336783592E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1655: real time      0.1670
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      1.7836: real time      1.7973
    FORCOR:  cpu time      1.2008: real time      1.2068
    FORHAR:  cpu time      0.0614: real time      0.0621
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783592 eV

  energy  without entropy=    -1823.36783592  energy(sigma->0) =    -1823.36783592
 
 d Force = 0.4581253E-06[ 0.389E-06, 0.527E-06]  d Energy = 0.3685107E-04-0.364E-04
 d Force =-0.1497772E-03[-0.151E-03,-0.149E-03]  d Ewald  =-0.1497776E-03 0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002664    0.001350
  FORCE total and by dimension    0.023389    0.002547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367836  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.98E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.960
    WAVPRE:  cpu time      0.4360: real time      0.4907
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135681.45 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6411: real time      0.6466
     LOOP+:  cpu time     31.8791: real time     32.1925


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0169: real time      1.0219
     EDDAV:  cpu time      5.3924: real time      5.4356
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.7079: real time      6.7586

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.2832819E-02  (-0.1037189E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723319 magnetization       0.0003229

  free energy =  -0.182336495882E+04  energy without entropy=  -0.182336495882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1485
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.6581: real time      0.6636
  RMM-DIIS:  cpu time      3.1372: real time      3.1636
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2443: real time      5.2845

 eigenvalue-minimisations  :  3187
 total energy-change (2. order) :-0.2127935E-02  (-0.2127452E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716326 magnetization       0.0001714

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6155
  0.6155

  free energy =  -0.182336708676E+04  energy without entropy=  -0.182336708676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0137: real time      1.0190
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      3.2685: real time      3.2967
    ORTHCH:  cpu time      0.1407: real time      0.1420
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3642: real time      5.4066

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.6986761E-03  (-0.6812674E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711948 magnetization       0.0000389

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5820
  0.5820  0.5820

  free energy =  -0.182336778544E+04  energy without entropy=  -0.182336778544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0123: real time      1.0221
    EDDIAG:  cpu time      0.6503: real time      0.6560
  RMM-DIIS:  cpu time      2.3742: real time      2.3943
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3214: real time      4.3592

 eigenvalue-minimisations  :  2188
 total energy-change (2. order) :-0.4889421E-04  (-0.4578804E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711948 magnetization       0.0000389

  free energy =  -0.182336783433E+04  energy without entropy=  -0.182336783433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7237: real time      1.7376
    FORCOR:  cpu time      1.2160: real time      1.2220
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783433 eV

  energy  without entropy=    -1823.36783433  energy(sigma->0) =    -1823.36783433
 
 d Force = 0.4201964E-06[ 0.344E-06, 0.496E-06]  d Energy =-0.1592343E-05 0.201E-05
 d Force =-0.1812453E-03[-0.182E-03,-0.181E-03]  d Ewald  =-0.1812451E-03-0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2166


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002693    0.001368
  FORCE total and by dimension    0.023696    0.002592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.965
    WAVPRE:  cpu time      0.4361: real time      0.4942
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135678.37 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6335: real time      0.6386
     LOOP+:  cpu time     27.1723: real time     27.4417


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0164: real time      1.0213
     EDDAV:  cpu time      7.2940: real time      7.3533
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1699: real time      0.1709
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.6341: real time      8.7009

 eigenvalue-minimisations  :  3654
 total energy-change (2. order) : 0.1478694E-01  (-0.8404777E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704873 magnetization       0.0010255

  free energy =  -0.182335299849E+04  energy without entropy=  -0.182335299849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1506
    SETDIJ:  cpu time      1.0152: real time      1.0200
    EDDIAG:  cpu time      0.6484: real time      0.6537
  RMM-DIIS:  cpu time      3.1216: real time      3.1486
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1506: real time      0.1517
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2259: real time      5.2664

 eigenvalue-minimisations  :  3167
 total energy-change (2. order) :-0.1150548E-01  (-0.1150689E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705162 magnetization       0.0001184

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5198
  0.5198

  free energy =  -0.182336450397E+04  energy without entropy=  -0.182336450397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0131: real time      1.0178
    EDDIAG:  cpu time      0.6433: real time      0.6493
  RMM-DIIS:  cpu time      3.3152: real time      3.3434
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4060: real time      5.4482

 eigenvalue-minimisations  :  3274
 total energy-change (2. order) :-0.2985785E-02  (-0.2832233E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703505 magnetization      -0.0000295

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5265
  0.5265  0.5265

  free energy =  -0.182336748976E+04  energy without entropy=  -0.182336748976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1825: real time      0.1851
    SETDIJ:  cpu time      1.0122: real time      1.0213
    EDDIAG:  cpu time      0.6690: real time      0.6762
  RMM-DIIS:  cpu time      2.6098: real time      2.6316
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.7614: real time      4.8043

 eigenvalue-minimisations  :  2489
 total energy-change (2. order) :-0.2880139E-03  (-0.2643288E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707808 magnetization      -0.0000252

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6155
  0.6923  0.6923  0.4619

  free energy =  -0.182336777777E+04  energy without entropy=  -0.182336777777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      2.3703: real time      2.3902
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.3090: real time      4.3419

 eigenvalue-minimisations  :  2117
 total energy-change (2. order) :-0.5701908E-04  (-0.5495128E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707808 magnetization      -0.0000252

  free energy =  -0.182336783479E+04  energy without entropy=  -0.182336783479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
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  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
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  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
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  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
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  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7246: real time      1.7376
    FORCOR:  cpu time      1.2022: real time      1.2087
    FORHAR:  cpu time      0.0638: real time      0.0641
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783479 eV

  energy  without entropy=    -1823.36783479  energy(sigma->0) =    -1823.36783479
 
 d Force = 0.3715690E-06[ 0.290E-06, 0.453E-06]  d Energy = 0.4599569E-06-0.884E-07
 d Force =-0.2113646E-03[-0.212E-03,-0.211E-03]  d Ewald  =-0.2113645E-03-0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002671    0.001393
  FORCE total and by dimension    0.024128    0.002590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.10E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.969
    WAVPRE:  cpu time      0.4450: real time      0.5018
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135676.58 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6494: real time      0.6543
     LOOP+:  cpu time     33.8741: real time     34.1996


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0181: real time      1.0231
     EDDAV:  cpu time      9.4601: real time      9.5437
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1514: real time      0.1524
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     10.7796: real time     10.8709

 eigenvalue-minimisations  :  6378
 total energy-change (2. order) : 0.4475801E+00  (-0.4651160E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6510343 magnetization      -0.0140587

  free energy =  -0.182292019770E+04  energy without entropy=  -0.182292019770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1522
    SETDIJ:  cpu time      1.0156: real time      1.0206
    EDDIAG:  cpu time      0.6559: real time      0.6614
  RMM-DIIS:  cpu time      3.3289: real time      3.3571
    ORTHCH:  cpu time      0.1383: real time      0.1395
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1932: real time      0.1943
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4868: real time      5.5293

 eigenvalue-minimisations  :  3419
 total energy-change (2. order) :-0.3585293E+00  (-0.3585909E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6590072 magnetization      -0.0037930

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4735
  0.4735

  free energy =  -0.182327872703E+04  energy without entropy=  -0.182327872703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1507
    SETDIJ:  cpu time      1.0169: real time      1.0218
    EDDIAG:  cpu time      0.6437: real time      0.6492
  RMM-DIIS:  cpu time      3.6190: real time      3.6502
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7172: real time      5.7619

 eigenvalue-minimisations  :  3705
 total energy-change (2. order) :-0.7971026E-01  (-0.6729907E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6631856 magnetization      -0.0004264

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5741
  0.5741  0.5741

  free energy =  -0.182335843729E+04  energy without entropy=  -0.182335843729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1624
    SETDIJ:  cpu time      1.0533: real time      1.0625
    EDDIAG:  cpu time      0.6407: real time      0.6459
  RMM-DIIS:  cpu time      3.5001: real time      3.5304
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6382: real time      5.6902

 eigenvalue-minimisations  :  3557
 total energy-change (2. order) :-0.7970621E-02  (-0.7143721E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6669887 magnetization       0.0003630

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6065
  0.6857  0.6857  0.4481

  free energy =  -0.182336640791E+04  energy without entropy=  -0.182336640791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6417: real time      0.6472
  RMM-DIIS:  cpu time      3.1605: real time      3.1879
    ORTHCH:  cpu time      0.1398: real time      0.1410
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2545: real time      5.2957

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.1222104E-02  (-0.1186947E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689020 magnetization       0.0005121

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.8300  0.8300  0.4697  0.4697

  free energy =  -0.182336763002E+04  energy without entropy=  -0.182336763002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6755: real time      0.6810
  RMM-DIIS:  cpu time      2.6911: real time      2.7136
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6651: real time      4.7004

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.1686982E-03  (-0.1554876E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689020 magnetization       0.0005121

  free energy =  -0.182336779871E+04  energy without entropy=  -0.182336779871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0486: real time      0.0503
    FORNL :  cpu time      1.7420: real time      1.7557
    FORCOR:  cpu time      1.2012: real time      1.2072
    FORHAR:  cpu time      0.0608: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779871 eV

  energy  without entropy=    -1823.36779871  energy(sigma->0) =    -1823.36779871
 
 d Force = 0.3458876E-06[ 0.290E-06, 0.402E-06]  d Energy =-0.3607546E-04 0.364E-04
 d Force =-0.2388937E-03[-0.240E-03,-0.238E-03]  d Ewald  =-0.2388935E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002815    0.001424
  FORCE total and by dimension    0.024673    0.002667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.967
    WAVPRE:  cpu time     12.5833: real time     12.9867
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135675.77 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6369: real time      0.6419
     LOOP+:  cpu time     55.2185: real time     55.9801


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1516
    SETDIJ:  cpu time      1.0182: real time      1.0232
     EDDAV:  cpu time      7.5097: real time      7.5735
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.8311: real time      8.9023

 eigenvalue-minimisations  :  4926
 total energy-change (2. order) : 0.6856161E-01  (-0.2200555E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702474 magnetization      -0.0004624

  free energy =  -0.182329906841E+04  energy without entropy=  -0.182329906841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1680: real time      0.1692
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6570: real time      0.6626
  RMM-DIIS:  cpu time      3.3391: real time      3.3675
    ORTHCH:  cpu time      0.1390: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4668: real time      5.5091

 eigenvalue-minimisations  :  3426
 total energy-change (2. order) :-0.5349131E-01  (-0.5346727E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6679836 magnetization       0.0005587

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.182335255972E+04  energy without entropy=  -0.182335255972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0150: real time      1.0205
    EDDIAG:  cpu time      0.6424: real time      0.6479
  RMM-DIIS:  cpu time      3.6498: real time      3.6817
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7404: real time      5.7865

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.1350318E-01  (-0.1278114E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6670710 magnetization       0.0006753

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  0.8725  0.6814

  free energy =  -0.182336606289E+04  energy without entropy=  -0.182336606289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1851: real time      0.1884
    SETDIJ:  cpu time      1.0117: real time      1.0192
    EDDIAG:  cpu time      0.6488: real time      0.6543
  RMM-DIIS:  cpu time      3.2893: real time      3.3177
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4225: real time      5.4690

 eigenvalue-minimisations  :  3358
 total energy-change (2. order) :-0.1488880E-02  (-0.1402412E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705743 magnetization       0.0003810

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0413
  1.7884  0.6717  0.6639

  free energy =  -0.182336755177E+04  energy without entropy=  -0.182336755177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0234: real time      1.0288
    EDDIAG:  cpu time      0.7125: real time      0.7582
  RMM-DIIS:  cpu time      2.8894: real time      2.9138
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0607: real time      5.1395

 eigenvalue-minimisations  :  2852
 total energy-change (2. order) :-0.2384144E-03  (-0.2287405E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6729960 magnetization       0.0001688

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0497
  2.0326  0.7786  0.7786  0.6091

  free energy =  -0.182336779019E+04  energy without entropy=  -0.182336779019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1701: real time      0.1730
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.7927: real time      0.7986
  RMM-DIIS:  cpu time      2.4322: real time      2.4526
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5459: real time      4.5813

 eigenvalue-minimisations  :  2276
 total energy-change (2. order) :-0.4506062E-04  (-0.4399648E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6729960 magnetization       0.0001688

  free energy =  -0.182336783525E+04  energy without entropy=  -0.182336783525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7278: real time      1.7411
    FORCOR:  cpu time      1.2217: real time      1.2280
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783525 eV

  energy  without entropy=    -1823.36783525  energy(sigma->0) =    -1823.36783525
 
 d Force = 0.3202100E-06[ 0.227E-06, 0.413E-06]  d Energy = 0.3653364E-04-0.362E-04
 d Force =-0.2642010E-03[-0.265E-03,-0.264E-03]  d Ewald  =-0.2642011E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002660    0.001420
  FORCE total and by dimension    0.024602    0.002588
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.809 BETA=-0.811
    WAVPRE:  cpu time      0.4364: real time      0.4904
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135675.45 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6341: real time      0.6391
     LOOP+:  cpu time     40.6017: real time     41.0136


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1512: real time      0.1528
    SETDIJ:  cpu time      1.0174: real time      1.0225
     EDDAV:  cpu time      5.1731: real time      5.2159
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1496: real time      0.1506
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.4976: real time      6.5480

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.1829522E-01  (-0.2082658E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6772890 magnetization      -0.0026385

  free energy =  -0.182334949496E+04  energy without entropy=  -0.182334949496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.3174: real time      3.3555
    ORTHCH:  cpu time      0.1342: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4128: real time      5.4695

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.1415902E-01  (-0.1417148E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710868 magnetization      -0.0016782

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.182336365398E+04  energy without entropy=  -0.182336365398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6405: real time      0.6461
  RMM-DIIS:  cpu time      3.6127: real time      3.6445
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7027: real time      5.7484

 eigenvalue-minimisations  :  3572
 total energy-change (2. order) :-0.3815357E-02  (-0.3625870E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688853 magnetization      -0.0005021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9346
  1.2283  0.6409

  free energy =  -0.182336746934E+04  energy without entropy=  -0.182336746934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6428: real time      0.6482
  RMM-DIIS:  cpu time      2.9034: real time      2.9285
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9941: real time      5.0328

 eigenvalue-minimisations  :  2853
 total energy-change (2. order) :-0.2994718E-03  (-0.2769301E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712926 magnetization      -0.0000802

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1258
  2.0696  0.6701  0.6378

  free energy =  -0.182336776881E+04  energy without entropy=  -0.182336776881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1679
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      2.5421: real time      2.5632
    ORTHCH:  cpu time      0.1534: real time      0.1544
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5020: real time      4.5499

 eigenvalue-minimisations  :  2337
 total energy-change (2. order) :-0.6435991E-04  (-0.6209355E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712926 magnetization      -0.0000802

  free energy =  -0.182336783317E+04  energy without entropy=  -0.182336783317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1629: real time      0.1640
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7288: real time      1.7426
    FORCOR:  cpu time      1.2020: real time      1.2079
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783317 eV

  energy  without entropy=    -1823.36783317  energy(sigma->0) =    -1823.36783317
 
 d Force = 0.2656486E-06[ 0.192E-06, 0.339E-06]  d Energy =-0.2077795E-05 0.234E-05
 d Force =-0.2872631E-03[-0.288E-03,-0.287E-03]  d Ewald  =-0.2872630E-03-0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002634    0.001439
  FORCE total and by dimension    0.024919    0.002522
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.972
    WAVPRE:  cpu time      0.4346: real time      0.4871
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135675.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6443: real time      0.6495
     LOOP+:  cpu time     32.6544: real time     32.9841


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0181: real time      1.0234
     EDDAV:  cpu time      7.0641: real time      7.1247
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      8.3824: real time      8.4506

 eigenvalue-minimisations  :  4668
 total energy-change (2. order) : 0.4324020E-01  (-0.6681997E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709752 magnetization      -0.0004987

  free energy =  -0.182332452861E+04  energy without entropy=  -0.182332452861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1699: real time      0.1712
    SETDIJ:  cpu time      1.0151: real time      1.0200
    EDDIAG:  cpu time      0.6504: real time      0.6558
  RMM-DIIS:  cpu time      3.3383: real time      3.3681
    ORTHCH:  cpu time      0.1391: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4636: real time      5.5070

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.3391892E-01  (-0.3392722E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697385 magnetization      -0.0005445

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5659
  0.5659

  free energy =  -0.182335844753E+04  energy without entropy=  -0.182335844753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      3.5255: real time      3.5583
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6140: real time      5.6605

 eigenvalue-minimisations  :  3609
 total energy-change (2. order) :-0.8417827E-02  (-0.8059798E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690412 magnetization      -0.0004203

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5509
  0.5509  0.5509

  free energy =  -0.182336686535E+04  energy without entropy=  -0.182336686535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1607
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6436: real time      0.6491
  RMM-DIIS:  cpu time      3.0735: real time      3.0994
    ORTHCH:  cpu time      0.1606: real time      0.1617
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1503: real time      0.1516
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2030: real time      5.2455

 eigenvalue-minimisations  :  2996
 total energy-change (2. order) :-0.8045768E-03  (-0.7720770E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699563 magnetization      -0.0002769

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7232
  0.8156  0.8156  0.5383

  free energy =  -0.182336766993E+04  energy without entropy=  -0.182336766993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6425: real time      0.6480
  RMM-DIIS:  cpu time      2.5990: real time      2.6212
    ORTHCH:  cpu time      0.1488: real time      0.1498
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5535: real time      4.5886

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) :-0.1471904E-03  (-0.1465304E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699563 magnetization      -0.0002769

  free energy =  -0.182336781712E+04  energy without entropy=  -0.182336781712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0489: real time      0.0490
    FORNL :  cpu time      1.7224: real time      1.7361
    FORCOR:  cpu time      1.2003: real time      1.2063
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0036: real time      0.0036
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781712 eV

  energy  without entropy=    -1823.36781712  energy(sigma->0) =    -1823.36781712
 
 d Force = 0.2504658E-06[ 0.196E-06, 0.305E-06]  d Energy =-0.1604806E-04 0.163E-04
 d Force =-0.3065204E-03[-0.307E-03,-0.306E-03]  d Ewald  =-0.3065204E-03 0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002707    0.001463
  FORCE total and by dimension    0.025346    0.002518
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.987
    WAVPRE:  cpu time      0.4436: real time      0.4967
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135674.52 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6337: real time      0.6388
     LOOP+:  cpu time     34.7290: real time     35.0704


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1475
    SETDIJ:  cpu time      1.0173: real time      1.0223
     EDDAV:  cpu time      6.5868: real time      6.6468
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1815: real time      0.1829
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.9370: real time      8.0051

 eigenvalue-minimisations  :  4278
 total energy-change (2. order) : 0.1502903E-01  (-0.8946422E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689165 magnetization       0.0022087

  free energy =  -0.182335264090E+04  energy without entropy=  -0.182335264090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0151: real time      1.0200
    EDDIAG:  cpu time      0.6557: real time      0.6613
  RMM-DIIS:  cpu time      3.2838: real time      3.3115
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1486: real time      0.1496
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3922: real time      5.4339

 eigenvalue-minimisations  :  3362
 total energy-change (2. order) :-0.1197393E-01  (-0.1197431E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705675 magnetization       0.0007535

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5232
  0.5232

  free energy =  -0.182336461483E+04  energy without entropy=  -0.182336461483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      3.2525: real time      3.2797
    ORTHCH:  cpu time      0.1873: real time      0.1885
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.1756: real time      0.1766
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.4267: real time      5.4680

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.2856220E-02  (-0.2653084E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711329 magnetization       0.0001790

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  0.5566  0.5566

  free energy =  -0.182336747105E+04  energy without entropy=  -0.182336747105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1841: real time      0.2184
    SETDIJ:  cpu time      1.0189: real time      1.0238
    EDDIAG:  cpu time      0.6389: real time      0.6444
  RMM-DIIS:  cpu time      2.6139: real time      2.6363
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7437: real time      4.8129

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.2982901E-03  (-0.2629358E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714829 magnetization       0.0000525

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7124
  0.8169  0.8169  0.5034

  free energy =  -0.182336776934E+04  energy without entropy=  -0.182336776934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6416: real time      0.6472
  RMM-DIIS:  cpu time      2.3655: real time      2.3853
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3056: real time      4.3385

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) :-0.6397128E-04  (-0.6083886E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714829 magnetization       0.0000525

  free energy =  -0.182336783331E+04  energy without entropy=  -0.182336783331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7251: real time      1.7384
    FORCOR:  cpu time      1.2134: real time      1.2220
    FORHAR:  cpu time      0.0875: real time      0.0882
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783331 eV

  energy  without entropy=    -1823.36783331  energy(sigma->0) =    -1823.36783331
 
 d Force = 0.2438262E-06[ 0.174E-06, 0.313E-06]  d Energy = 0.1619032E-04-0.159E-04
 d Force =-0.3217012E-03[-0.322E-03,-0.321E-03]  d Ewald  =-0.3217011E-03-0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2260: real time      1.2330


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002662    0.001481
  FORCE total and by dimension    0.025644    0.002543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.934
    WAVPRE:  cpu time      0.4297: real time      0.4948
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135673.58 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6310: real time      0.6363
     LOOP+:  cpu time     33.3639: real time     33.7345


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0160: real time      1.0211
     EDDAV:  cpu time      7.3680: real time      7.4660
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      8.6840: real time      8.7897

 eigenvalue-minimisations  :  4764
 total energy-change (2. order) : 0.4528910E+00  (-0.4199176E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6423963 magnetization       0.0281359

  free energy =  -0.182291487837E+04  energy without entropy=  -0.182291487837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1760: real time      0.1773
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6491: real time      0.6546
  RMM-DIIS:  cpu time      3.2862: real time      3.3140
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4142: real time      5.4557

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.3635886E+00  (-0.3636378E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6572199 magnetization       0.0090972

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4715
  0.4715

  free energy =  -0.182327846693E+04  energy without entropy=  -0.182327846693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1592: real time      0.1631
    SETDIJ:  cpu time      1.0145: real time      1.0190
    EDDIAG:  cpu time      0.6721: real time      0.6776
  RMM-DIIS:  cpu time      3.4708: real time      3.5008
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6033: real time      5.6491

 eigenvalue-minimisations  :  3533
 total energy-change (2. order) :-0.8399253E-01  (-0.6933038E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6650583 magnetization       0.0013852

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301  0.6301

  free energy =  -0.182336245947E+04  energy without entropy=  -0.182336245947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0152: real time      1.0198
    EDDIAG:  cpu time      0.6434: real time      0.6488
  RMM-DIIS:  cpu time      3.1124: real time      3.1393
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2048: real time      5.2446

 eigenvalue-minimisations  :  3124
 total energy-change (2. order) :-0.4474837E-02  (-0.3706113E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6685973 magnetization      -0.0000454

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.7023  0.7023  0.4664

  free energy =  -0.182336693430E+04  energy without entropy=  -0.182336693430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      2.8384: real time      2.8646
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9291: real time      4.9685

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.7683555E-03  (-0.7300887E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698743 magnetization      -0.0003633

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.8265  0.8265  0.4799  0.4799

  free energy =  -0.182336770266E+04  energy without entropy=  -0.182336770266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1516
    SETDIJ:  cpu time      1.0111: real time      1.0244
    EDDIAG:  cpu time      0.6410: real time      0.6465
  RMM-DIIS:  cpu time      2.4299: real time      2.4655
    ORTHCH:  cpu time      0.1388: real time      0.1399
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.3727: real time      4.4295

 eigenvalue-minimisations  :  2321
 total energy-change (2. order) :-0.1051861E-03  (-0.9207389E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698743 magnetization      -0.0003633

  free energy =  -0.182336780784E+04  energy without entropy=  -0.182336780784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0497: real time      0.0500
    FORNL :  cpu time      1.7317: real time      1.7451
    FORCOR:  cpu time      1.2048: real time      1.2105
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780784 eV

  energy  without entropy=    -1823.36780784  energy(sigma->0) =    -1823.36780784
 
 d Force = 0.2282249E-06[ 0.165E-06, 0.292E-06]  d Energy =-0.2546787E-04 0.257E-04
 d Force =-0.3337705E-03[-0.334E-03,-0.333E-03]  d Ewald  =-0.3337707E-03 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2104: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003083    0.001517
  FORCE total and by dimension    0.026268    0.003000
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.868 BETA=-0.869
    WAVPRE:  cpu time      0.4359: real time      0.4899
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135673.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6344: real time      0.6395
     LOOP+:  cpu time     39.7314: real time     40.1690


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1484
    SETDIJ:  cpu time      1.0181: real time      1.0229
     EDDAV:  cpu time      9.7211: real time      9.7972
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0066: real time      0.0067
    --------------------------------------------
      LOOP:  cpu time     11.0417: real time     11.1250

 eigenvalue-minimisations  :  6732
 total energy-change (2. order) : 0.1852842E+00  (-0.8215423E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6404352 magnetization       0.0120301

  free energy =  -0.182318241850E+04  energy without entropy=  -0.182318241850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1518: real time      0.1664
    SETDIJ:  cpu time      1.0141: real time      1.0188
    EDDIAG:  cpu time      0.6555: real time      0.6609
  RMM-DIIS:  cpu time      3.3826: real time      3.4116
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4937: real time      5.5492

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.1514634E+00  (-0.1514577E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6633285 magnetization       0.0075777

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288

  free energy =  -0.182333388188E+04  energy without entropy=  -0.182333388188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0152: real time      1.0219
    EDDIAG:  cpu time      0.6439: real time      0.6494
  RMM-DIIS:  cpu time      3.7118: real time      3.7437
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8039: real time      5.8512

 eigenvalue-minimisations  :  3801
 total energy-change (2. order) :-0.2985423E-01  (-0.2612220E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6726894 magnetization       0.0027797

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8424
  1.0303  0.6544

  free energy =  -0.182336373610E+04  energy without entropy=  -0.182336373610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.7042: real time      0.7264
  RMM-DIIS:  cpu time      3.5016: real time      3.5317
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6587: real time      5.7190

 eigenvalue-minimisations  :  3579
 total energy-change (2. order) :-0.3390799E-02  (-0.2951836E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713685 magnetization       0.0005944

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0529
  1.8645  0.6471  0.6471

  free energy =  -0.182336712690E+04  energy without entropy=  -0.182336712690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0134: real time      1.0181
    EDDIAG:  cpu time      0.6460: real time      0.6513
  RMM-DIIS:  cpu time      4.0954: real time      4.1550
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.1904: real time      6.2631

 eigenvalue-minimisations  :  3077
 total energy-change (2. order) :-0.5831631E-03  (-0.5379878E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709283 magnetization       0.0000835

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1452
  2.3659  0.8041  0.8041  0.6065

  free energy =  -0.182336771007E+04  energy without entropy=  -0.182336771007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1666: real time      0.1704
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6464: real time      0.6517
  RMM-DIIS:  cpu time      2.4956: real time      2.5727
    ORTHCH:  cpu time      0.1387: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4632: real time      4.5552

 eigenvalue-minimisations  :  2490
 total energy-change (2. order) :-0.1069993E-03  (-0.9672672E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709283 magnetization       0.0000835

  free energy =  -0.182336781707E+04  energy without entropy=  -0.182336781707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229       -0.000   0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0479: real time      0.0485
    FORNL :  cpu time      1.7333: real time      1.7464
    FORCOR:  cpu time      1.2004: real time      1.2059
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781707 eV

  energy  without entropy=    -1823.36781707  energy(sigma->0) =    -1823.36781707
 
 d Force = 0.2099209E-06[ 0.130E-06, 0.290E-06]  d Energy = 0.9221789E-05-0.901E-05
 d Force =-0.3426748E-03[-0.343E-03,-0.342E-03]  d Ewald  =-0.3426748E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002694    0.001507
  FORCE total and by dimension    0.026099    0.002623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.764 BETA=-0.766
    WAVPRE:  cpu time      0.4393: real time      0.4933
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135673.08 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6329: real time      0.6384
     LOOP+:  cpu time     44.1754: real time     44.6773


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1506
    SETDIJ:  cpu time      1.0179: real time      1.0225
     EDDAV:  cpu time      7.5511: real time      7.6130
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1478: real time      0.1486
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.8699: real time      8.9388

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.4178172E-01  (-0.3432012E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689977 magnetization      -0.0011224

  free energy =  -0.182332592835E+04  energy without entropy=  -0.182332592835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1506
    SETDIJ:  cpu time      1.0176: real time      1.0234
    EDDIAG:  cpu time      0.6500: real time      0.6555
  RMM-DIIS:  cpu time      3.4187: real time      3.4479
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5235: real time      5.5671

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.3341919E-01  (-0.3343057E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697855 magnetization      -0.0001812

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.182335934754E+04  energy without entropy=  -0.182335934754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6433: real time      0.6487
  RMM-DIIS:  cpu time      3.5543: real time      3.5850
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2018: real time      0.2028
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7007: real time      5.7452

 eigenvalue-minimisations  :  3637
 total energy-change (2. order) :-0.7413125E-02  (-0.6791402E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701925 magnetization       0.0000130

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1398
  1.6495  0.6302

  free energy =  -0.182336676066E+04  energy without entropy=  -0.182336676066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1664: real time      0.1677
    SETDIJ:  cpu time      1.0212: real time      1.0262
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      3.1428: real time      3.1697
    ORTHCH:  cpu time      0.1452: real time      0.1464
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2653: real time      5.3062

 eigenvalue-minimisations  :  3157
 total energy-change (2. order) :-0.8860052E-03  (-0.8096681E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6718308 magnetization      -0.0002438

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1846
  2.3056  0.6242  0.6242

  free energy =  -0.182336764667E+04  energy without entropy=  -0.182336764667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1590
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6420: real time      0.6474
  RMM-DIIS:  cpu time      2.6945: real time      2.7177
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6475: real time      4.6834

 eigenvalue-minimisations  :  2666
 total energy-change (2. order) :-0.1615383E-03  (-0.1504041E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6718308 magnetization      -0.0002438

  free energy =  -0.182336780821E+04  energy without entropy=  -0.182336780821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000   0.000
  245        0.000  -0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1408: real time      0.1417
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7246: real time      1.7378
    FORCOR:  cpu time      1.2030: real time      1.2107
    FORHAR:  cpu time      0.0654: real time      0.0656
    MIXING:  cpu time      0.0068: real time      0.0068
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780821 eV

  energy  without entropy=    -1823.36780821  energy(sigma->0) =    -1823.36780821
 
 d Force = 0.1749027E-06[ 0.105E-06, 0.245E-06]  d Energy =-0.8860545E-05 0.904E-05
 d Force =-0.3471497E-03[-0.348E-03,-0.347E-03]  d Ewald  =-0.3471500E-03 0.357E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002809    0.001530
  FORCE total and by dimension    0.026508    0.002759
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.99E-06

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.973
    WAVPRE:  cpu time      0.4394: real time      0.4925
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135673.08 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6320: real time      0.6371
     LOOP+:  cpu time     35.5386: real time     35.8636


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0195: real time      1.0241
     EDDAV:  cpu time      5.5160: real time      5.5597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1491: real time      0.1513
    MIXING:  cpu time      0.0040: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.8374: real time      6.8896

 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.1763538E-01  (-0.4816451E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703542 magnetization      -0.0001060

  free energy =  -0.182335001129E+04  energy without entropy=  -0.182335001129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1501
    SETDIJ:  cpu time      1.0248: real time      1.0295
    EDDIAG:  cpu time      0.6552: real time      0.6605
  RMM-DIIS:  cpu time      3.2281: real time      3.2565
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3426: real time      5.3841

 eigenvalue-minimisations  :  3317
 total energy-change (2. order) :-0.1409623E-01  (-0.1409410E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701929 magnetization      -0.0007201

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465

  free energy =  -0.182336410752E+04  energy without entropy=  -0.182336410752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6410: real time      0.6465
  RMM-DIIS:  cpu time      3.3743: real time      3.4056
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1480: real time      0.1488
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4666: real time      5.5111

 eigenvalue-minimisations  :  3364
 total energy-change (2. order) :-0.3242621E-02  (-0.2995277E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701431 magnetization      -0.0003323

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8904
  1.1433  0.6375

  free energy =  -0.182336735014E+04  energy without entropy=  -0.182336735014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1741: real time      0.1782
    SETDIJ:  cpu time      1.0227: real time      1.0274
    EDDIAG:  cpu time      0.6434: real time      0.6487
  RMM-DIIS:  cpu time      2.8439: real time      2.8676
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9724: real time      5.0121

 eigenvalue-minimisations  :  2818
 total energy-change (2. order) :-0.3875543E-03  (-0.3454050E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717304 magnetization      -0.0000906

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0930
  1.9938  0.6426  0.6426

  free energy =  -0.182336773769E+04  energy without entropy=  -0.182336773769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0140: real time      1.0186
    EDDIAG:  cpu time      0.6436: real time      0.6490
  RMM-DIIS:  cpu time      2.5059: real time      2.5275
    ORTHCH:  cpu time      0.1407: real time      0.1418
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4530: real time      4.4870

 eigenvalue-minimisations  :  2373
 total energy-change (2. order) :-0.8804901E-04  (-0.8185406E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717304 magnetization      -0.0000906

  free energy =  -0.182336782574E+04  energy without entropy=  -0.182336782574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7374: real time      1.7510
    FORCOR:  cpu time      1.2030: real time      1.2088
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782574 eV

  energy  without entropy=    -1823.36782574  energy(sigma->0) =    -1823.36782574
 
 d Force = 0.1649416E-06[ 0.107E-06, 0.222E-06]  d Energy = 0.1753760E-04-0.174E-04
 d Force =-0.3475059E-03[-0.348E-03,-0.347E-03]  d Ewald  =-0.3475059E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002841    0.001542
  FORCE total and by dimension    0.026716    0.002796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.942
    WAVPRE:  cpu time      0.4303: real time      0.4913
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135673.08 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6370: real time      0.6421
     LOOP+:  cpu time     32.5929: real time     32.9165


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1499
    SETDIJ:  cpu time      1.0313: real time      1.0392
     EDDAV:  cpu time      5.1534: real time      5.1953
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.4848: real time      6.5372

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.4430884E-02  (-0.8168946E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6732790 magnetization       0.0001031

  free energy =  -0.182336330681E+04  energy without entropy=  -0.182336330681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1504
    SETDIJ:  cpu time      1.0146: real time      1.0194
    EDDIAG:  cpu time      0.6487: real time      0.6540
  RMM-DIIS:  cpu time      3.1867: real time      3.2137
    ORTHCH:  cpu time      0.2038: real time      0.2050
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.1431: real time      0.1578
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3527: real time      5.4079

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) :-0.3499072E-02  (-0.3500753E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717215 magnetization      -0.0004371

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5700
  0.5700

  free energy =  -0.182336680588E+04  energy without entropy=  -0.182336680588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1625: real time      0.1637
    SETDIJ:  cpu time      1.0171: real time      1.0218
    EDDIAG:  cpu time      0.6475: real time      0.6530
  RMM-DIIS:  cpu time      3.2671: real time      3.2962
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3815: real time      5.4240

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) :-0.9349614E-03  (-0.9005565E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709706 magnetization      -0.0001982

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5817
  0.5817  0.5817

  free energy =  -0.182336774084E+04  energy without entropy=  -0.182336774084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6423: real time      0.6476
  RMM-DIIS:  cpu time      2.4154: real time      2.4359
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3594: real time      4.3920

 eigenvalue-minimisations  :  2281
 total energy-change (2. order) :-0.8415960E-04  (-0.7831627E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709706 magnetization      -0.0001982

  free energy =  -0.182336782500E+04  energy without entropy=  -0.182336782500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1433: real time      0.1442
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7271: real time      1.7409
    FORCOR:  cpu time      1.2005: real time      1.2095
    FORHAR:  cpu time      0.0626: real time      0.0629
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782500 eV

  energy  without entropy=    -1823.36782500  energy(sigma->0) =    -1823.36782500
 
 d Force = 0.1695880E-06[ 0.116E-06, 0.224E-06]  d Energy =-0.7400231E-06 0.910E-06
 d Force =-0.3441699E-03[-0.345E-03,-0.344E-03]  d Ewald  =-0.3441694E-03-0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2103: real time      1.2167


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002902    0.001566
  FORCE total and by dimension    0.027132    0.002873
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.98E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.4463: real time      0.5148
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135673.08 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6334: real time      0.6386
     LOOP+:  cpu time     27.1201: real time     27.4185


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1484
    SETDIJ:  cpu time      1.0166: real time      1.0216
     EDDAV:  cpu time      7.7978: real time      7.8549
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1522: real time      0.1531
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      9.1180: real time      9.1826

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.2214471E-01  (-0.1098956E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703849 magnetization      -0.0018325

  free energy =  -0.182334559614E+04  energy without entropy=  -0.182334559614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1473
    SETDIJ:  cpu time      1.0184: real time      1.0234
    EDDIAG:  cpu time      0.6521: real time      0.6576
  RMM-DIIS:  cpu time      3.1744: real time      3.2023
    ORTHCH:  cpu time      0.2067: real time      0.2081
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1649: real time      0.1659
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3659: real time      5.4080

 eigenvalue-minimisations  :  3211
 total energy-change (2. order) :-0.1689848E-01  (-0.1690095E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705415 magnetization      -0.0012245

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5169
  0.5169

  free energy =  -0.182336249462E+04  energy without entropy=  -0.182336249462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1508
    SETDIJ:  cpu time      1.0218: real time      1.0267
    EDDIAG:  cpu time      0.7028: real time      0.7087
  RMM-DIIS:  cpu time      3.3789: real time      3.4081
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5402: real time      5.5833

 eigenvalue-minimisations  :  3385
 total energy-change (2. order) :-0.4812389E-02  (-0.4561085E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700753 magnetization      -0.0005357

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5213
  0.5213  0.5213

  free energy =  -0.182336730701E+04  energy without entropy=  -0.182336730701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1667: real time      0.1709
    SETDIJ:  cpu time      1.0160: real time      1.0207
    EDDIAG:  cpu time      0.6421: real time      0.6476
  RMM-DIIS:  cpu time      2.7064: real time      2.7292
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1471: real time      0.1479
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8190: real time      4.8582

 eigenvalue-minimisations  :  2618
 total energy-change (2. order) :-0.4226251E-03  (-0.3812637E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705913 magnetization      -0.0003309

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6056
  0.6804  0.6804  0.4560

  free energy =  -0.182336772963E+04  energy without entropy=  -0.182336772963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0150: real time      1.0199
    EDDIAG:  cpu time      0.7252: real time      0.7371
  RMM-DIIS:  cpu time      2.4114: real time      2.4319
    ORTHCH:  cpu time      0.1367: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4362: real time      4.4784

 eigenvalue-minimisations  :  2221
 total energy-change (2. order) :-0.9889287E-04  (-0.9486038E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705913 magnetization      -0.0003309

  free energy =  -0.182336782852E+04  energy without entropy=  -0.182336782852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1408: real time      0.1418
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7254: real time      1.7391
    FORCOR:  cpu time      1.1974: real time      1.2332
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0025: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782852 eV

  energy  without entropy=    -1823.36782852  energy(sigma->0) =    -1823.36782852
 
 d Force = 0.1738218E-06[ 0.111E-06, 0.237E-06]  d Energy = 0.3521491E-05-0.335E-05
 d Force =-0.3361933E-03[-0.337E-03,-0.336E-03]  d Ewald  =-0.3361935E-03 0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2183: real time      1.2351


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002922    0.001578
  FORCE total and by dimension    0.027340    0.002893
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.98E-06

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.953
    WAVPRE:  cpu time     12.5742: real time     13.0317
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135673.08 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6380: real time      0.6431
     LOOP+:  cpu time     46.9359: real time     47.7207


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0207: real time      1.0254
     EDDAV:  cpu time      7.0872: real time      7.1443
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      8.4097: real time      8.4741

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.8540519E-01  (-0.1098877E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6651037 magnetization       0.0059812

  free energy =  -0.182328232444E+04  energy without entropy=  -0.182328232444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1696
    SETDIJ:  cpu time      1.0164: real time      1.0228
    EDDIAG:  cpu time      0.6618: real time      0.6674
  RMM-DIIS:  cpu time      3.2825: real time      3.3101
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3982: real time      5.4592

 eigenvalue-minimisations  :  3354
 total energy-change (2. order) :-0.6917767E-01  (-0.6917720E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691724 magnetization       0.0012426

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4788
  0.4788

  free energy =  -0.182335150210E+04  energy without entropy=  -0.182335150210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1511
    SETDIJ:  cpu time      1.0146: real time      1.0199
    EDDIAG:  cpu time      0.7721: real time      0.7781
  RMM-DIIS:  cpu time      3.4156: real time      3.4448
    ORTHCH:  cpu time      0.1386: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6406: real time      5.6847

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1419929E-01  (-0.1268733E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706437 magnetization      -0.0005492

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  0.5362  0.5362

  free energy =  -0.182336570139E+04  energy without entropy=  -0.182336570139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6455: real time      0.6509
  RMM-DIIS:  cpu time      2.9556: real time      2.9810
    ORTHCH:  cpu time      0.1400: real time      0.1410
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0522: real time      5.0909

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1920849E-02  (-0.1831954E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707606 magnetization      -0.0003368

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5808
  0.6553  0.6553  0.4318

  free energy =  -0.182336762224E+04  energy without entropy=  -0.182336762224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1501
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.7909: real time      0.7972
  RMM-DIIS:  cpu time      2.5805: real time      2.6018
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6725: real time      4.7072

 eigenvalue-minimisations  :  2439
 total energy-change (2. order) :-0.1849602E-03  (-0.1799429E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707606 magnetization      -0.0003368

  free energy =  -0.182336780720E+04  energy without entropy=  -0.182336780720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1436: real time      0.1446
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7269: real time      1.7401
    FORCOR:  cpu time      1.2018: real time      1.2079
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780720 eV

  energy  without entropy=    -1823.36780720  energy(sigma->0) =    -1823.36780720
 
 d Force = 0.1843841E-06[ 0.136E-06, 0.232E-06]  d Energy =-0.2132065E-04 0.215E-04
 d Force =-0.3254346E-03[-0.326E-03,-0.325E-03]  d Ewald  =-0.3254346E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002923    0.001603
  FORCE total and by dimension    0.027760    0.002887
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.99E-06

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.956
    WAVPRE:  cpu time      0.4385: real time      0.5179
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135673.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6344: real time      0.6394
     LOOP+:  cpu time     34.6898: real time     35.0559


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0177: real time      1.0226
     EDDAV:  cpu time      6.6330: real time      6.6918
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1557: real time      0.1566
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.9586: real time      8.0249

 eigenvalue-minimisations  :  4314
 total energy-change (2. order) : 0.3270041E-01  (-0.6972951E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703454 magnetization      -0.0010692

  free energy =  -0.182333492183E+04  energy without entropy=  -0.182333492183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1724: real time      0.1737
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6516: real time      0.6572
  RMM-DIIS:  cpu time      3.3561: real time      3.3930
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1478: real time      0.1488
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4856: real time      5.5363

 eigenvalue-minimisations  :  3391
 total energy-change (2. order) :-0.2573102E-01  (-0.2572459E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702736 magnetization       0.0002369

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5729
  0.5729

  free energy =  -0.182336065285E+04  energy without entropy=  -0.182336065285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6424: real time      0.6478
  RMM-DIIS:  cpu time      3.4781: real time      3.5079
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5699: real time      5.6131

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.6278394E-02  (-0.5991240E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698695 magnetization       0.0002754

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791  0.5791

  free energy =  -0.182336693125E+04  energy without entropy=  -0.182336693125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      3.0014: real time      3.0264
    ORTHCH:  cpu time      0.1390: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0940: real time      5.1329

 eigenvalue-minimisations  :  2873
 total energy-change (2. order) :-0.7894474E-03  (-0.7551676E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705974 magnetization       0.0002129

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  0.8439  0.8439  0.5487

  free energy =  -0.182336772070E+04  energy without entropy=  -0.182336772070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6420: real time      0.6477
  RMM-DIIS:  cpu time      2.5514: real time      2.5727
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4930: real time      4.5274

 eigenvalue-minimisations  :  2459
 total energy-change (2. order) :-0.1022684E-03  (-0.1009777E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705974 magnetization       0.0002129

  free energy =  -0.182336782296E+04  energy without entropy=  -0.182336782296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7303: real time      1.7442
    FORCOR:  cpu time      1.2043: real time      1.2104
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782296 eV

  energy  without entropy=    -1823.36782296  energy(sigma->0) =    -1823.36782296
 
 d Force = 0.1721705E-06[ 0.806E-07, 0.264E-06]  d Energy = 0.1576022E-04-0.156E-04
 d Force =-0.3124940E-03[-0.313E-03,-0.312E-03]  d Ewald  =-0.3124939E-03-0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2164


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002973    0.001610
  FORCE total and by dimension    0.027893    0.002935
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.99E-06

 Prediction of Wavefunctions ALPHA= 1.892 BETA=-0.895
    WAVPRE:  cpu time      0.4739: real time      0.5191
    FEWALD:  cpu time      0.0070: real time      0.0072

 real space projection operators:
  total allocation   :     135673.59 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6612: real time      0.6665
     LOOP+:  cpu time     34.1868: real time     34.5175


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0168: real time      1.0222
     EDDAV:  cpu time      5.2343: real time      5.2875
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1481: real time      0.1490
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5505: real time      6.6116

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.7680900E-02  (-0.1603297E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6731434 magnetization       0.0000475

  free energy =  -0.182336003980E+04  energy without entropy=  -0.182336003980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1498
    SETDIJ:  cpu time      1.0159: real time      1.0210
    EDDIAG:  cpu time      0.6507: real time      0.6562
  RMM-DIIS:  cpu time      3.2154: real time      3.2426
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0024: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      5.3196: real time      5.3647

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.6107558E-02  (-0.6104203E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714042 magnetization      -0.0000313

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  0.6419

  free energy =  -0.182336614735E+04  energy without entropy=  -0.182336614735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      0.6411: real time      0.6464
  RMM-DIIS:  cpu time      3.4075: real time      3.4367
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5005: real time      5.5432

 eigenvalue-minimisations  :  3397
 total energy-change (2. order) :-0.1515576E-02  (-0.1451698E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707601 magnetization      -0.0000651

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6778
  0.6778  0.6778

  free energy =  -0.182336766293E+04  energy without entropy=  -0.182336766293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6474: real time      0.6531
  RMM-DIIS:  cpu time      2.5764: real time      2.5975
    ORTHCH:  cpu time      0.1371: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5226: real time      4.5569

 eigenvalue-minimisations  :  2467
 total energy-change (2. order) :-0.1477852E-03  (-0.1378965E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707601 magnetization      -0.0000651

  free energy =  -0.182336781071E+04  energy without entropy=  -0.182336781071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1492: real time      0.1504
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7212: real time      1.7344
    FORCOR:  cpu time      1.2027: real time      1.2089
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781071 eV

  energy  without entropy=    -1823.36781071  energy(sigma->0) =    -1823.36781071
 
 d Force = 0.1437175E-06[ 0.810E-07, 0.206E-06]  d Energy =-0.1224903E-04 0.124E-04
 d Force =-0.2952055E-03[-0.295E-03,-0.295E-03]  d Ewald  =-0.2952052E-03-0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003436    0.001622
  FORCE total and by dimension    0.028086    0.003266
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.937 BETA=-0.939
    WAVPRE:  cpu time      0.4334: real time      0.5009
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135674.21 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6345: real time      0.6395
     LOOP+:  cpu time     27.4059: real time     27.7121


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0177: real time      1.0227
     EDDAV:  cpu time      5.3543: real time      5.3983
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.6716: real time      6.7231

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.9809603E-02  (-0.2314454E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708936 magnetization      -0.0016444

  free energy =  -0.182335785333E+04  energy without entropy=  -0.182335785333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1703: real time      0.1716
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.7295: real time      0.7357
  RMM-DIIS:  cpu time      3.1186: real time      3.1451
    ORTHCH:  cpu time      0.1434: real time      0.1448
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3250: real time      5.3664

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.7741358E-02  (-0.7741788E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705995 magnetization      -0.0006174

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5573
  0.5573

  free energy =  -0.182336559468E+04  energy without entropy=  -0.182336559468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6447: real time      0.6501
  RMM-DIIS:  cpu time      3.1953: real time      3.2234
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1468: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2907: real time      5.3324

 eigenvalue-minimisations  :  3151
 total energy-change (2. order) :-0.2006619E-02  (-0.1859380E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705607 magnetization      -0.0002020

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.5742  0.5742

  free energy =  -0.182336760130E+04  energy without entropy=  -0.182336760130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.7866: real time      0.7925
  RMM-DIIS:  cpu time      2.5577: real time      2.5792
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.6449: real time      4.6794

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.1947481E-03  (-0.1621656E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705607 magnetization      -0.0002020

  free energy =  -0.182336779605E+04  energy without entropy=  -0.182336779605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1495: real time      0.1531
    FORLOC:  cpu time      0.0498: real time      0.0499
    FORNL :  cpu time      1.7302: real time      1.7434
    FORCOR:  cpu time      1.2012: real time      1.2072
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779605 eV

  energy  without entropy=    -1823.36779605  energy(sigma->0) =    -1823.36779605
 
 d Force = 0.1560475E-06[ 0.103E-06, 0.209E-06]  d Energy =-0.1466275E-04 0.148E-04
 d Force =-0.2740473E-03[-0.274E-03,-0.274E-03]  d Ewald  =-0.2740479E-03 0.575E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003582    0.001643
  FORCE total and by dimension    0.028454    0.003387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.936
    WAVPRE:  cpu time      0.4424: real time      0.4888
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135676.34 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6344: real time      0.6397
     LOOP+:  cpu time     27.4624: real time     27.7254


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1481
    SETDIJ:  cpu time      1.0191: real time      1.0240
     EDDAV:  cpu time      5.3097: real time      5.3528
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0041: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.6265: real time      6.6775

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.3670993E-02  (-0.1286182E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714691 magnetization       0.0002994

  free energy =  -0.182336393031E+04  energy without entropy=  -0.182336393031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1855: real time      0.1877
    SETDIJ:  cpu time      1.0140: real time      1.0186
    EDDIAG:  cpu time      0.6512: real time      0.6565
  RMM-DIIS:  cpu time      3.1651: real time      3.1924
    ORTHCH:  cpu time      0.1413: real time      0.1441
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3072: real time      5.3505

 eigenvalue-minimisations  :  3158
 total energy-change (2. order) :-0.2849667E-02  (-0.2849005E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712032 magnetization       0.0000786

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994

  free energy =  -0.182336677998E+04  energy without entropy=  -0.182336677998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0147: real time      1.0193
    EDDIAG:  cpu time      0.6396: real time      0.6452
  RMM-DIIS:  cpu time      3.1998: real time      4.2224
    ORTHCH:  cpu time      0.1855: real time      0.1868
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3378: real time      6.3740

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.9735780E-03  (-0.9564910E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708792 magnetization      -0.0000343

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5973
  0.5973  0.5973

  free energy =  -0.182336775356E+04  energy without entropy=  -0.182336775356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0101: real time      1.0202
    EDDIAG:  cpu time      0.6425: real time      0.6479
  RMM-DIIS:  cpu time      2.4939: real time      2.5153
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4338: real time      4.4730

 eigenvalue-minimisations  :  2250
 total energy-change (2. order) :-0.7503973E-04  (-0.7290027E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708792 magnetization      -0.0000343

  free energy =  -0.182336782860E+04  energy without entropy=  -0.182336782860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0498: real time      0.0515
    FORNL :  cpu time      1.7111: real time      1.7369
    FORCOR:  cpu time      1.2029: real time      1.2087
    FORHAR:  cpu time      0.0619: real time      0.0621
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782860 eV

  energy  without entropy=    -1823.36782860  energy(sigma->0) =    -1823.36782860
 
 d Force = 0.1755710E-06[ 0.118E-06, 0.233E-06]  d Energy = 0.3254395E-04-0.324E-04
 d Force =-0.2502134E-03[-0.250E-03,-0.250E-03]  d Ewald  =-0.2502133E-03-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2112: real time      1.2175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003510    0.001681
  FORCE total and by dimension    0.029120    0.003334
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.980
    WAVPRE:  cpu time      0.4456: real time      0.5006
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135676.45 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6326: real time      0.6379
     LOOP+:  cpu time     27.2155: real time     28.5089


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1466
    SETDIJ:  cpu time      1.0185: real time      1.0233
     EDDAV:  cpu time      5.1191: real time      5.1600
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1469: real time      0.1477
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.4355: real time      6.4837

 eigenvalue-minimisations  :  3042
 total energy-change (2. order) : 0.2607232E-02  (-0.1572284E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723485 magnetization       0.0003085

  free energy =  -0.182336514632E+04  energy without entropy=  -0.182336514632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1610
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6486: real time      0.6540
  RMM-DIIS:  cpu time      3.0774: real time      3.1034
    ORTHCH:  cpu time      0.1388: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1848: real time      5.2266

 eigenvalue-minimisations  :  3122
 total energy-change (2. order) :-0.2057066E-02  (-0.2056923E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719174 magnetization      -0.0001033

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.6219

  free energy =  -0.182336720339E+04  energy without entropy=  -0.182336720339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1802: real time      0.1815
    SETDIJ:  cpu time      1.0190: real time      1.0241
    EDDIAG:  cpu time      0.6468: real time      0.6524
  RMM-DIIS:  cpu time      3.0288: real time      3.0555
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1638: real time      5.2045

 eigenvalue-minimisations  :  3022
 total energy-change (2. order) :-0.5654467E-03  (-0.5322575E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715338 magnetization      -0.0001084

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370  0.6370

  free energy =  -0.182336776884E+04  energy without entropy=  -0.182336776884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1502
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6378: real time      0.6431
  RMM-DIIS:  cpu time      2.3384: real time      2.3584
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2773: real time      4.3100

 eigenvalue-minimisations  :  2182
 total energy-change (2. order) :-0.6437300E-04  (-0.5735557E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715338 magnetization      -0.0001084

  free energy =  -0.182336783321E+04  energy without entropy=  -0.182336783321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.8683: real time      1.8836
    FORCOR:  cpu time      1.2020: real time      1.2079
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783321 eV

  energy  without entropy=    -1823.36783321  energy(sigma->0) =    -1823.36783321
 
 d Force = 0.1483005E-06[ 0.427E-07, 0.254E-06]  d Energy = 0.4614179E-05-0.447E-05
 d Force =-0.2232980E-03[-0.224E-03,-0.223E-03]  d Ewald  =-0.2232979E-03-0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2163


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003473    0.001700
  FORCE total and by dimension    0.029451    0.003384
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.979
    WAVPRE:  cpu time      0.4349: real time      0.4923
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135676.33 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6359: real time      0.6410
     LOOP+:  cpu time     26.7190: real time     26.9869


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0195: real time      1.0244
     EDDAV:  cpu time      6.4285: real time      6.4809
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1520: real time      0.1529
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.7514: real time      7.8113

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.3386029E-01  (-0.1495033E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6686640 magnetization      -0.0032511

  free energy =  -0.182333390855E+04  energy without entropy=  -0.182333390855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1506
    SETDIJ:  cpu time      1.0513: real time      1.0595
    EDDIAG:  cpu time      0.6572: real time      0.6626
  RMM-DIIS:  cpu time      3.1992: real time      3.2263
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1480: real time      0.1490
    MIXING:  cpu time      0.0025: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      5.3459: real time      5.3925

 eigenvalue-minimisations  :  3251
 total energy-change (2. order) :-0.2781700E-01  (-0.2781722E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698924 magnetization      -0.0009221

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4860
  0.4860

  free energy =  -0.182336172555E+04  energy without entropy=  -0.182336172555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1557: real time      0.1581
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6373: real time      0.6427
  RMM-DIIS:  cpu time      3.3065: real time      3.3359
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4013: real time      5.4457

 eigenvalue-minimisations  :  3327
 total energy-change (2. order) :-0.5227973E-02  (-0.4911057E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701672 magnetization      -0.0001148

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  0.5562  0.5562

  free energy =  -0.182336695353E+04  energy without entropy=  -0.182336695353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1486
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6434: real time      0.6489
  RMM-DIIS:  cpu time      2.8410: real time      2.8647
    ORTHCH:  cpu time      0.1377: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9328: real time      4.9712

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7807209E-03  (-0.7517563E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706626 magnetization      -0.0000299

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  0.6797  0.6797  0.4525

  free energy =  -0.182336773425E+04  energy without entropy=  -0.182336773425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6384: real time      0.6439
  RMM-DIIS:  cpu time      2.4936: real time      2.5142
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4328: real time      4.4662

 eigenvalue-minimisations  :  2252
 total energy-change (2. order) :-0.9320402E-04  (-0.9078393E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706626 magnetization      -0.0000299

  free energy =  -0.182336782745E+04  energy without entropy=  -0.182336782745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7318: real time      1.7456
    FORCOR:  cpu time      1.1997: real time      1.2057
    FORHAR:  cpu time      0.0725: real time      0.0729
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782745 eV

  energy  without entropy=    -1823.36782745  energy(sigma->0) =    -1823.36782745
 
 d Force = 0.1436189E-06[ 0.106E-06, 0.182E-06]  d Energy =-0.5757764E-05 0.590E-05
 d Force =-0.1935599E-03[-0.194E-03,-0.193E-03]  d Ewald  =-0.1935599E-03-0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2105: real time      1.2172


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003513    0.001720
  FORCE total and by dimension    0.029794    0.003442
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.4336: real time      0.4893
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135676.53 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6352: real time      0.6403
     LOOP+:  cpu time     33.3917: real time     33.7169


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0168: real time      1.0219
     EDDAV:  cpu time      5.9648: real time      6.0164
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2789: real time      7.3381

 eigenvalue-minimisations  :  3762
 total energy-change (2. order) : 0.2177336E-01  (-0.1019479E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695098 magnetization       0.0017602

  free energy =  -0.182334596089E+04  energy without entropy=  -0.182334596089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1786
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6520: real time      0.6575
  RMM-DIIS:  cpu time      3.1837: real time      3.2260
    ORTHCH:  cpu time      0.1404: real time      0.1414
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2943: real time      5.3767

 eigenvalue-minimisations  :  3197
 total energy-change (2. order) :-0.1738242E-01  (-0.1738042E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701036 magnetization       0.0003963

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5523
  0.5523

  free energy =  -0.182336334331E+04  energy without entropy=  -0.182336334331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1727: real time      0.1740
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      3.2609: real time      3.2886
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3738: real time      5.4154

 eigenvalue-minimisations  :  3284
 total energy-change (2. order) :-0.3956675E-02  (-0.3681921E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705230 magnetization      -0.0001820

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5828
  0.5828  0.5828

  free energy =  -0.182336729998E+04  energy without entropy=  -0.182336729998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6401: real time      0.6457
  RMM-DIIS:  cpu time      2.6736: real time      2.6958
    ORTHCH:  cpu time      0.1752: real time      0.1764
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1665: real time      0.1677
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8211: real time      4.8576

 eigenvalue-minimisations  :  2523
 total energy-change (2. order) :-0.4289367E-03  (-0.3882928E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709789 magnetization      -0.0001651

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.8374  0.8374  0.5357

  free energy =  -0.182336772892E+04  energy without entropy=  -0.182336772892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0131: real time      1.0183
    EDDIAG:  cpu time      0.6409: real time      0.6467
  RMM-DIIS:  cpu time      2.3881: real time      2.4083
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3292: real time      4.3626

 eigenvalue-minimisations  :  2197
 total energy-change (2. order) :-0.1012932E-03  (-0.9713759E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709789 magnetization      -0.0001651

  free energy =  -0.182336783021E+04  energy without entropy=  -0.182336783021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0576: real time      0.0578
    FORNL :  cpu time      1.7285: real time      1.7422
    FORCOR:  cpu time      1.2032: real time      1.2099
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783021 eV

  energy  without entropy=    -1823.36783021  energy(sigma->0) =    -1823.36783021
 
 d Force = 0.1885104E-06[ 0.127E-06, 0.250E-06]  d Energy = 0.2760957E-05-0.257E-05
 d Force =-0.1608733E-03[-0.161E-03,-0.161E-03]  d Ewald  =-0.1608736E-03 0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003495    0.001716
  FORCE total and by dimension    0.029717    0.003350
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.965
    WAVPRE:  cpu time      0.4394: real time      0.4992
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135676.53 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6343: real time      0.6396
     LOOP+:  cpu time     32.6241: real time     32.9827


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1471
    SETDIJ:  cpu time      1.0187: real time      1.0237
     EDDAV:  cpu time      6.7140: real time      6.7706
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.0302: real time      8.0942

 eigenvalue-minimisations  :  4380
 total energy-change (2. order) : 0.5529193E-01  (-0.9635821E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698877 magnetization       0.0025807

  free energy =  -0.182331243699E+04  energy without entropy=  -0.182331243699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1791
    SETDIJ:  cpu time      1.0488: real time      1.0540
    EDDIAG:  cpu time      0.6593: real time      0.6648
  RMM-DIIS:  cpu time      3.2785: real time      3.3061
    ORTHCH:  cpu time      0.1393: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1664: real time      0.1674
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.4434: real time      5.5164

 eigenvalue-minimisations  :  3275
 total energy-change (2. order) :-0.4580568E-01  (-0.4580670E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704093 magnetization      -0.0011032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4836
  0.4836

  free energy =  -0.182335824267E+04  energy without entropy=  -0.182335824267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.6974: real time      1.7049
    EDDIAG:  cpu time      0.6404: real time      0.6458
  RMM-DIIS:  cpu time      3.4168: real time      3.4467
    ORTHCH:  cpu time      0.6016: real time      0.6042
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8802: real time      0.8838
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.3873: real time      7.4375

 eigenvalue-minimisations  :  3442
 total energy-change (2. order) :-0.7921903E-02  (-0.7298941E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697549 magnetization      -0.0013932

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.5747  0.5747

  free energy =  -0.182336616457E+04  energy without entropy=  -0.182336616457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0211: real time      1.0359
    EDDIAG:  cpu time      0.6446: real time      0.6501
  RMM-DIIS:  cpu time      2.9095: real time      2.9342
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1477
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0098: real time      5.0579

 eigenvalue-minimisations  :  2843
 total energy-change (2. order) :-0.1427927E-02  (-0.1372788E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701850 magnetization      -0.0009176

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6322
  0.7173  0.7173  0.4618

  free energy =  -0.182336759250E+04  energy without entropy=  -0.182336759250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0137: real time      1.0194
    EDDIAG:  cpu time      0.6389: real time      0.6444
  RMM-DIIS:  cpu time      2.5041: real time      2.5255
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.5936: real time      4.6292

 eigenvalue-minimisations  :  2383
 total energy-change (2. order) :-0.2112732E-03  (-0.2075013E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708039 magnetization      -0.0006463

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  1.0162  1.0162  0.5217  0.5217

  free energy =  -0.182336780378E+04  energy without entropy=  -0.182336780378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0129: real time      1.0216
    EDDIAG:  cpu time      0.6408: real time      0.6464
  RMM-DIIS:  cpu time      2.2275: real time      2.2464
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.1659: real time      4.2012

 eigenvalue-minimisations  :  2057
 total energy-change (2. order) :-0.3655694E-04  (-0.3593633E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708039 magnetization      -0.0006463

  free energy =  -0.182336784033E+04  energy without entropy=  -0.182336784033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1409: real time      0.1419
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7283: real time      1.7415
    FORCOR:  cpu time      1.2002: real time      1.2067
    FORHAR:  cpu time      0.0621: real time      0.0624
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784033 eV

  energy  without entropy=    -1823.36784033  energy(sigma->0) =    -1823.36784033
 
 d Force = 0.2018540E-06[ 0.133E-06, 0.271E-06]  d Energy = 0.1011853E-04-0.992E-05
 d Force =-0.1260148E-03[-0.126E-03,-0.126E-03]  d Ewald  =-0.1260151E-03 0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2250: real time      1.2330


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003450    0.001702
  FORCE total and by dimension    0.029475    0.003365
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.10E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.945
    WAVPRE:  cpu time      0.4501: real time      0.5122
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135676.63 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6351: real time      0.6401
     LOOP+:  cpu time     40.1889: real time     40.6002


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1488
    SETDIJ:  cpu time      1.0172: real time      1.0221
     EDDAV:  cpu time      5.3266: real time      5.3707
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1490: real time      0.1499
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      6.6485: real time      6.7000

 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.8866228E-02  (-0.1365169E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715907 magnetization      -0.0008503

  free energy =  -0.182335893755E+04  energy without entropy=  -0.182335893755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1684: real time      0.1697
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.7154: real time      0.7212
  RMM-DIIS:  cpu time      3.1647: real time      3.1913
    ORTHCH:  cpu time      0.1402: real time      0.1414
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      5.3541: real time      5.3951

 eigenvalue-minimisations  :  3133
 total energy-change (2. order) :-0.6769079E-02  (-0.6768792E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711518 magnetization      -0.0000598

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  0.5544

  free energy =  -0.182336570663E+04  energy without entropy=  -0.182336570663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6408: real time      0.6464
  RMM-DIIS:  cpu time      3.2739: real time      3.3031
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3643: real time      5.4072

 eigenvalue-minimisations  :  3265
 total energy-change (2. order) :-0.1912535E-02  (-0.1845867E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707242 magnetization       0.0000172

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.5612  0.5612

  free energy =  -0.182336761916E+04  energy without entropy=  -0.182336761916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6429: real time      0.6484
  RMM-DIIS:  cpu time      2.4956: real time      2.5204
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4381: real time      4.4757

 eigenvalue-minimisations  :  2356
 total energy-change (2. order) :-0.1797626E-03  (-0.1690726E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707242 magnetization       0.0000172

  free energy =  -0.182336779892E+04  energy without entropy=  -0.182336779892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1437: real time      0.1447
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7304: real time      1.7439
    FORCOR:  cpu time      1.2009: real time      1.2070
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779892 eV

  energy  without entropy=    -1823.36779892  energy(sigma->0) =    -1823.36779892
 
 d Force = 0.2186151E-06[ 0.161E-06, 0.276E-06]  d Energy =-0.4140776E-04 0.416E-04
 d Force =-0.9205108E-04[-0.922E-04,-0.919E-04]  d Ewald  =-0.9205058E-04-0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003393    0.001689
  FORCE total and by dimension    0.029248    0.003287
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.941
    WAVPRE:  cpu time     12.6310: real time     13.1290
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135676.63 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6372: real time      0.6424
     LOOP+:  cpu time     39.5205: real time     40.2474


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1499
    SETDIJ:  cpu time      1.0183: real time      1.0234
     EDDAV:  cpu time      5.1115: real time      5.1567
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1463: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4290: real time      6.4823

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.7461775E-02  (-0.6716359E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717168 magnetization       0.0006315

  free energy =  -0.182336015739E+04  energy without entropy=  -0.182336015739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1517
    SETDIJ:  cpu time      1.0160: real time      1.0209
    EDDIAG:  cpu time      0.6513: real time      0.6568
  RMM-DIIS:  cpu time      3.1648: real time      3.1919
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2685: real time      5.3093

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.5899246E-02  (-0.5897776E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710768 magnetization      -0.0002222

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5721
  0.5721

  free energy =  -0.182336605663E+04  energy without entropy=  -0.182336605663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      3.1178: real time      3.1450
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2073: real time      5.2479

 eigenvalue-minimisations  :  3092
 total energy-change (2. order) :-0.1613517E-02  (-0.1571770E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707465 magnetization      -0.0000983

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5569
  0.5569  0.5569

  free energy =  -0.182336767015E+04  energy without entropy=  -0.182336767015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1939
    SETDIJ:  cpu time      1.0232: real time      1.0291
    EDDIAG:  cpu time      0.6428: real time      0.6484
  RMM-DIIS:  cpu time      2.4669: real time      2.4878
    ORTHCH:  cpu time      0.1421: real time      0.1432
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4253: real time      4.5037

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1453464E-03  (-0.1388457E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707465 magnetization      -0.0000983

  free energy =  -0.182336781550E+04  energy without entropy=  -0.182336781550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000  -0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7217: real time      1.7351
    FORCOR:  cpu time      1.2009: real time      1.2072
    FORHAR:  cpu time      0.0618: real time      0.0622
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781550 eV

  energy  without entropy=    -1823.36781550  energy(sigma->0) =    -1823.36781550
 
 d Force = 0.2366341E-06[ 0.171E-06, 0.302E-06]  d Energy = 0.1657196E-04-0.163E-04
 d Force =-0.5545273E-04[-0.556E-04,-0.553E-04]  d Ewald  =-0.5545306E-04 0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2116: real time      1.2186


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003373    0.001674
  FORCE total and by dimension    0.028997    0.003262
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.978
    WAVPRE:  cpu time      0.4364: real time      0.4917
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135679.58 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6295: real time      0.6348
     LOOP+:  cpu time     26.8369: real time     27.1425


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1479
    SETDIJ:  cpu time      1.0165: real time      1.0215
     EDDAV:  cpu time      5.2406: real time      5.2839
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1658: real time      0.1668
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.5746: real time      6.6255

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.2665584E-02  (-0.1198172E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715791 magnetization       0.0000366

  free energy =  -0.182336500457E+04  energy without entropy=  -0.182336500457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1958: real time      0.1972
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6494: real time      0.6549
  RMM-DIIS:  cpu time      3.1020: real time      3.1282
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.2482: real time      5.2882

 eigenvalue-minimisations  :  3134
 total energy-change (2. order) :-0.2201782E-02  (-0.2199851E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713370 magnetization       0.0000492

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.182336720635E+04  energy without entropy=  -0.182336720635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.7240: real time      0.7320
  RMM-DIIS:  cpu time      3.0773: real time      3.1056
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2492: real time      5.2939

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.5622250E-03  (-0.5281847E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711739 magnetization      -0.0000145

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561  0.6561

  free energy =  -0.182336776857E+04  energy without entropy=  -0.182336776857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.6401: real time      0.6457
  RMM-DIIS:  cpu time      2.4031: real time      2.4319
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3425: real time      4.3840

 eigenvalue-minimisations  :  2122
 total energy-change (2. order) :-0.6584224E-04  (-0.5838936E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711739 magnetization      -0.0000145

  free energy =  -0.182336783441E+04  energy without entropy=  -0.182336783441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0491: real time      0.0495
    FORNL :  cpu time      1.7256: real time      1.7397
    FORCOR:  cpu time      1.2032: real time      1.2093
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783441 eV

  energy  without entropy=    -1823.36783441  energy(sigma->0) =    -1823.36783441
 
 d Force = 0.1993568E-06[ 0.879E-07, 0.311E-06]  d Energy = 0.1891850E-04-0.187E-04
 d Force =-0.1914511E-04[-0.193E-04,-0.190E-04]  d Ewald  =-0.1914496E-04-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003453    0.001684
  FORCE total and by dimension    0.029168    0.003356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
    WAVPRE:  cpu time      0.4307: real time      0.4874
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135680.29 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6359: real time      0.6409
     LOOP+:  cpu time     26.9207: real time     27.2009


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0176: real time      1.0225
     EDDAV:  cpu time      5.6386: real time      5.6821
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1504: real time      0.1514
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.9569: real time      7.0080

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.1221620E-02  (-0.6576332E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6724986 magnetization       0.0000267

  free energy =  -0.182336654695E+04  energy without entropy=  -0.182336654695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1708
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6519: real time      0.6575
  RMM-DIIS:  cpu time      3.0260: real time      3.0515
    ORTHCH:  cpu time      0.1367: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1487
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1355: real time      5.1899

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) :-0.9970387E-03  (-0.9960128E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717036 magnetization       0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  0.6467

  free energy =  -0.182336754399E+04  energy without entropy=  -0.182336754399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      3.0130: real time      3.0391
    ORTHCH:  cpu time      0.1438: real time      0.1452
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1075: real time      5.1475

 eigenvalue-minimisations  :  2917
 total energy-change (2. order) :-0.2699091E-03  (-0.2593963E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712903 magnetization      -0.0000195

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657  0.6657

  free energy =  -0.182336781390E+04  energy without entropy=  -0.182336781390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0126: real time      1.0174
    EDDIAG:  cpu time      0.6426: real time      0.6481
  RMM-DIIS:  cpu time      2.2373: real time      2.2560
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1775: real time      4.2087

 eigenvalue-minimisations  :  2042
 total energy-change (2. order) :-0.3032961E-04  (-0.2848389E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712903 magnetization      -0.0000195

  free energy =  -0.182336784423E+04  energy without entropy=  -0.182336784423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1408: real time      0.1416
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7222: real time      1.7354
    FORCOR:  cpu time      1.1792: real time      1.2176
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784423 eV

  energy  without entropy=    -1823.36784423  energy(sigma->0) =    -1823.36784423
 
 d Force = 0.1344316E-06[ 0.386E-07, 0.230E-06]  d Energy = 0.9814808E-05-0.968E-05
 d Force = 0.1919375E-04[ 0.190E-04, 0.194E-04]  d Ewald  = 0.1919412E-04-0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003405    0.001663
  FORCE total and by dimension    0.028806    0.003284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367787 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
    WAVPRE:  cpu time      0.4336: real time      0.4907
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135679.64 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6333: real time      0.6385
     LOOP+:  cpu time     26.8576: real time     27.1872


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1505
    SETDIJ:  cpu time      1.0177: real time      1.0227
     EDDAV:  cpu time      5.5925: real time      5.6368
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.2437: real time      0.2450
    MIXING:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      7.0140: real time      7.0664

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1248895E-01  (-0.1228656E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6722300 magnetization      -0.0001537

  free energy =  -0.182335532495E+04  energy without entropy=  -0.182335532495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1702: real time      0.1714
    SETDIJ:  cpu time      1.0328: real time      1.0377
    EDDIAG:  cpu time      0.6545: real time      0.6600
  RMM-DIIS:  cpu time      3.0516: real time      3.0782
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1554: real time      0.1564
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.2060: real time      5.2462

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.9695656E-02  (-0.9695963E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712149 magnetization       0.0003819

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4977
  0.4977

  free energy =  -0.182336502060E+04  energy without entropy=  -0.182336502060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1841: real time      0.1855
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6402: real time      0.6457
  RMM-DIIS:  cpu time      3.0924: real time      3.1192
    ORTHCH:  cpu time      0.1407: real time      0.1417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1487: real time      0.1496
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2247: real time      5.2653

 eigenvalue-minimisations  :  3089
 total energy-change (2. order) :-0.2504354E-02  (-0.2452744E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705009 magnetization       0.0002787

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5244
  0.5244  0.5244

  free energy =  -0.182336752496E+04  energy without entropy=  -0.182336752496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0135: real time      1.0200
    EDDIAG:  cpu time      0.9833: real time      1.0001
  RMM-DIIS:  cpu time      2.5705: real time      2.6214
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0020: real time      5.0793

 eigenvalue-minimisations  :  2339
 total energy-change (2. order) :-0.2802857E-03  (-0.2760871E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708340 magnetization       0.0002264

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5792
  0.6471  0.6471  0.4432

  free energy =  -0.182336780524E+04  energy without entropy=  -0.182336780524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1528: real time      0.1543
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6412: real time      0.6467
  RMM-DIIS:  cpu time      2.2574: real time      2.2774
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2038: real time      4.2369

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.4028495E-04  (-0.4025313E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708340 magnetization       0.0002264

  free energy =  -0.182336784553E+04  energy without entropy=  -0.182336784553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1437
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7199: real time      1.7339
    FORCOR:  cpu time      1.2009: real time      1.2078
    FORHAR:  cpu time      0.0621: real time      0.0624
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784553 eV

  energy  without entropy=    -1823.36784553  energy(sigma->0) =    -1823.36784553
 
 d Force = 0.1251231E-06[ 0.709E-07, 0.179E-06]  d Energy = 0.1299093E-05-0.117E-05
 d Force = 0.5675123E-04[ 0.566E-04, 0.569E-04]  d Ewald  = 0.5675173E-04-0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003359    0.001618
  FORCE total and by dimension    0.028023    0.003204
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367846  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367788 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.976
    WAVPRE:  cpu time      0.4365: real time      0.4955
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135678.00 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      1.6859: real time      1.6988
     LOOP+:  cpu time     33.2091: real time     33.5648


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1612: real time      0.1636
    SETDIJ:  cpu time      1.0271: real time      1.0326
     EDDAV:  cpu time      5.4737: real time      5.5178
       DOS:  cpu time      0.0008: real time      0.4255
    CHARGE:  cpu time      0.1498: real time      0.1512
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.8163: real time      7.2944

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.3637774E-02  (-0.6679859E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711600 magnetization       0.0003544

  free energy =  -0.182336416747E+04  energy without entropy=  -0.182336416747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2042: real time      0.2068
    SETDIJ:  cpu time      1.0134: real time      1.0193
    EDDIAG:  cpu time      0.6630: real time      0.6692
  RMM-DIIS:  cpu time      3.0295: real time      3.0601
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1466: real time      0.1477
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1979: real time      5.2456

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.2737464E-02  (-0.2736941E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712677 magnetization       0.0001517

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5930
  0.5930

  free energy =  -0.182336690493E+04  energy without entropy=  -0.182336690493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1475
    SETDIJ:  cpu time      1.0128: real time      1.0188
    EDDIAG:  cpu time      0.6423: real time      0.6484
  RMM-DIIS:  cpu time      3.1432: real time      3.1788
    ORTHCH:  cpu time      0.1363: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2304: real time      5.2818

 eigenvalue-minimisations  :  3042
 total energy-change (2. order) :-0.8606739E-03  (-0.8345115E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711851 magnetization       0.0000114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5788
  0.5788  0.5788

  free energy =  -0.182336776561E+04  energy without entropy=  -0.182336776561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0131: real time      1.0191
    EDDIAG:  cpu time      0.6386: real time      0.6449
  RMM-DIIS:  cpu time      2.3777: real time      2.4012
    ORTHCH:  cpu time      0.1380: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3147: real time      4.3529

 eigenvalue-minimisations  :  2201
 total energy-change (2. order) :-0.6776645E-04  (-0.6333375E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711851 magnetization       0.0000114

  free energy =  -0.182336783337E+04  energy without entropy=  -0.182336783337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1432: real time      0.1441
    FORLOC:  cpu time      0.0496: real time      0.0499
    FORNL :  cpu time      1.7549: real time      1.7715
    FORCOR:  cpu time      1.2018: real time      1.2091
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783337 eV

  energy  without entropy=    -1823.36783337  energy(sigma->0) =    -1823.36783337
 
 d Force = 0.1449929E-06[ 0.829E-07, 0.207E-06]  d Energy =-0.1215543E-04 0.123E-04
 d Force = 0.9370394E-04[ 0.936E-04, 0.939E-04]  d Ewald  = 0.9370303E-04 0.917E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2186


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003281    0.001537
  FORCE total and by dimension    0.026627    0.003107
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.975
    WAVPRE:  cpu time      0.4431: real time      0.4972
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135677.44 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6336: real time      0.6395
     LOOP+:  cpu time     27.1091: real time     27.8233


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1513
    SETDIJ:  cpu time      1.0159: real time      1.0207
     EDDAV:  cpu time      7.4460: real time      7.5068
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      8.7638: real time      8.8320

 eigenvalue-minimisations  :  4878
 total energy-change (2. order) : 0.6699814E-01  (-0.1276202E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6641325 magnetization      -0.0093915

  free energy =  -0.182330076746E+04  energy without entropy=  -0.182330076746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6532: real time      0.6586
  RMM-DIIS:  cpu time      3.2450: real time      3.2726
    ORTHCH:  cpu time      0.1436: real time      0.1449
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3542: real time      5.3956

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) :-0.5544828E-01  (-0.5545260E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6687247 magnetization      -0.0032086

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4814
  0.4814

  free energy =  -0.182335621574E+04  energy without entropy=  -0.182335621574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1729: real time      0.1741
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6474: real time      0.6529
  RMM-DIIS:  cpu time      3.5153: real time      3.5487
    ORTHCH:  cpu time      0.1382: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6376: real time      5.6849

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.1020499E-01  (-0.9396914E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705940 magnetization      -0.0005097

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  0.5660  0.5660

  free energy =  -0.182336642073E+04  energy without entropy=  -0.182336642073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6485: real time      0.6542
  RMM-DIIS:  cpu time      2.7921: real time      2.8160
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1484: real time      0.1493
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8931: real time      4.9309

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1222751E-02  (-0.1157925E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710138 magnetization      -0.0001045

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6153
  0.6942  0.6942  0.4575

  free energy =  -0.182336764348E+04  energy without entropy=  -0.182336764348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0480: real time      1.0539
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      2.4905: real time      2.5118
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4645: real time      4.4995

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.1736481E-03  (-0.1670702E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710138 magnetization      -0.0001045

  free energy =  -0.182336781713E+04  energy without entropy=  -0.182336781713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
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  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
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  176       -0.000   0.000   0.000   0.000
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  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
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  182       -0.000  -0.000   0.000  -0.000
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  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
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  191        0.000   0.000   0.000   0.000
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  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.001
 
    CHARGE:  cpu time      0.1405: real time      0.1414
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7262: real time      1.7395
    FORCOR:  cpu time      1.2006: real time      1.2066
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781713 eV

  energy  without entropy=    -1823.36781713  energy(sigma->0) =    -1823.36781713
 
 d Force = 0.1378994E-06[ 0.664E-07, 0.209E-06]  d Energy =-0.1624437E-04 0.164E-04
 d Force = 0.1302276E-03[ 0.130E-03, 0.130E-03]  d Ewald  = 0.1302278E-03-0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2164


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003167    0.001497
  FORCE total and by dimension    0.025936    0.002947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.964
    WAVPRE:  cpu time      0.4453: real time      0.4972
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135677.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6395: real time      0.6445
     LOOP+:  cpu time     34.6392: real time     34.9651


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1507
    SETDIJ:  cpu time      1.0189: real time      1.0239
     EDDAV:  cpu time      5.1861: real time      5.2280
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1541: real time      0.1550
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.5134: real time      6.5630

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.6450828E-02  (-0.3164344E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713473 magnetization      -0.0000548

  free energy =  -0.182336119265E+04  energy without entropy=  -0.182336119265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1518
    SETDIJ:  cpu time      1.0155: real time      1.0200
    EDDIAG:  cpu time      0.6534: real time      0.6588
  RMM-DIIS:  cpu time      3.1619: real time      3.1896
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1501: real time      0.1511
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2707: real time      5.3145

 eigenvalue-minimisations  :  3238
 total energy-change (2. order) :-0.4968894E-02  (-0.4962115E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710904 magnetization       0.0004291

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.182336616155E+04  energy without entropy=  -0.182336616155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1483
    SETDIJ:  cpu time      1.0181: real time      1.0232
    EDDIAG:  cpu time      0.6643: real time      0.6700
  RMM-DIIS:  cpu time      3.2073: real time      3.2348
    ORTHCH:  cpu time      0.1275: real time      0.1451
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3143: real time      5.3723

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1478597E-02  (-0.1412537E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709489 magnetization       0.0002114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  0.8794  0.6650

  free energy =  -0.182336764014E+04  energy without entropy=  -0.182336764014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0142: real time      1.0188
    EDDIAG:  cpu time      0.6451: real time      0.6505
  RMM-DIIS:  cpu time      2.4591: real time      2.4817
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4042: real time      4.4391

 eigenvalue-minimisations  :  2348
 total energy-change (2. order) :-0.1647473E-03  (-0.1553117E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709489 magnetization       0.0002114

  free energy =  -0.182336780489E+04  energy without entropy=  -0.182336780489E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1419
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7298: real time      1.7431
    FORCOR:  cpu time      1.2028: real time      1.2090
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780489 eV

  energy  without entropy=    -1823.36780489  energy(sigma->0) =    -1823.36780489
 
 d Force = 0.1203584E-06[ 0.505E-07, 0.190E-06]  d Energy =-0.1223869E-04 0.124E-04
 d Force = 0.1663137E-03[ 0.166E-03, 0.166E-03]  d Ewald  = 0.1663136E-03 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2124: real time      1.2184


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002837    0.001454
  FORCE total and by dimension    0.025184    0.002751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.950
    WAVPRE:  cpu time      0.4294: real time      0.4927
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135678.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6337: real time      0.6386
     LOOP+:  cpu time     27.0163: real time     27.3257


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1523
    SETDIJ:  cpu time      1.0182: real time      1.0228
     EDDAV:  cpu time      8.7533: real time      8.8367
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.0753: real time     10.1658

 eigenvalue-minimisations  :  5940
 total energy-change (2. order) : 0.9379822E-01  (-0.7102381E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6593168 magnetization       0.0002185

  free energy =  -0.182327384192E+04  energy without entropy=  -0.182327384192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1497
    SETDIJ:  cpu time      1.0144: real time      1.0191
    EDDIAG:  cpu time      0.6524: real time      0.6613
  RMM-DIIS:  cpu time      3.3192: real time      3.3479
    ORTHCH:  cpu time      0.1816: real time      0.1847
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1706: real time      0.1744
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4926: real time      5.5430

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.7887732E-01  (-0.7888860E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6665219 magnetization       0.0011065

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5123
  0.5123

  free energy =  -0.182335271925E+04  energy without entropy=  -0.182335271925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1705: real time      0.1717
    SETDIJ:  cpu time      1.0142: real time      1.0189
    EDDIAG:  cpu time      0.6414: real time      0.6469
  RMM-DIIS:  cpu time      3.5005: real time      3.5309
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6169: real time      5.6610

 eigenvalue-minimisations  :  3535
 total energy-change (2. order) :-0.1292674E-01  (-0.1156182E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697244 magnetization       0.0008070

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6200
  0.6200  0.6200

  free energy =  -0.182336564599E+04  energy without entropy=  -0.182336564599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0105: real time      1.0185
    EDDIAG:  cpu time      0.7190: real time      0.7250
  RMM-DIIS:  cpu time      3.0623: real time      3.0891
    ORTHCH:  cpu time      0.1382: real time      0.1394
       DOS:  cpu time      0.0005: real time      0.0202
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2282: real time      5.2919

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) :-0.1863036E-02  (-0.1710891E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707381 magnetization       0.0004904

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.8101  0.8101  0.5212

  free energy =  -0.182336750903E+04  energy without entropy=  -0.182336750903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2650: real time      0.2667
    SETDIJ:  cpu time      1.1231: real time      1.1281
    EDDIAG:  cpu time      0.7238: real time      0.7295
  RMM-DIIS:  cpu time      2.6519: real time      2.6748
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1519: real time      0.1531
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0576: real time      5.0951

 eigenvalue-minimisations  :  2577
 total energy-change (2. order) :-0.2837916E-03  (-0.2715140E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712061 magnetization       0.0002966

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8561
  1.1361  1.1361  0.5762  0.5762

  free energy =  -0.182336779282E+04  energy without entropy=  -0.182336779282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0015: real time      1.0188
    EDDIAG:  cpu time      0.9135: real time      0.9198
  RMM-DIIS:  cpu time      2.3891: real time      2.4090
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5892: real time      4.6349

 eigenvalue-minimisations  :  2133
 total energy-change (2. order) :-0.4662963E-04  (-0.4251662E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712061 magnetization       0.0002966

  free energy =  -0.182336783945E+04  energy without entropy=  -0.182336783945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7284: real time      1.7427
    FORCOR:  cpu time      1.2024: real time      1.2079
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783945 eV

  energy  without entropy=    -1823.36783945  energy(sigma->0) =    -1823.36783945
 
 d Force = 0.7503276E-07[-0.173E-07, 0.167E-06]  d Energy = 0.3455961E-04-0.345E-04
 d Force = 0.2001405E-03[ 0.200E-03, 0.200E-03]  d Ewald  = 0.2001407E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002754    0.001425
  FORCE total and by dimension    0.024683    0.002649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367839  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.954
    WAVPRE:  cpu time      0.4437: real time      0.5006
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135678.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6342: real time      0.6392
     LOOP+:  cpu time     41.5833: real time     42.0165


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1489
    SETDIJ:  cpu time      1.0169: real time      1.0215
     EDDAV:  cpu time      5.1705: real time      5.2128
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1493: real time      0.1509
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      6.4903: real time      6.5405

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.3292943E-02  (-0.1796247E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714668 magnetization      -0.0002773

  free energy =  -0.182336449988E+04  energy without entropy=  -0.182336449988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0146: real time      1.0190
    EDDIAG:  cpu time      0.6501: real time      0.6555
  RMM-DIIS:  cpu time      3.3140: real time      3.3503
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4121: real time      5.4613

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.2637932E-02  (-0.2636805E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709323 magnetization      -0.0001069

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5995
  0.5995

  free energy =  -0.182336713781E+04  energy without entropy=  -0.182336713781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0150: real time      1.0194
    EDDIAG:  cpu time      0.6429: real time      0.6483
  RMM-DIIS:  cpu time      3.1153: real time      3.1452
    ORTHCH:  cpu time      0.1366: real time      0.1375
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1476: real time      0.1486
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2093: real time      5.2521

 eigenvalue-minimisations  :  3083
 total energy-change (2. order) :-0.6105699E-03  (-0.5796447E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708571 magnetization      -0.0000552

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  0.5611  0.5611

  free energy =  -0.182336774838E+04  energy without entropy=  -0.182336774838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1626
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6454: real time      0.6509
  RMM-DIIS:  cpu time      2.4718: real time      2.4929
    ORTHCH:  cpu time      0.1752: real time      0.1764
       DOS:  cpu time      0.0085: real time      0.0085
    --------------------------------------------
      LOOP:  cpu time      4.4723: real time      4.5099

 eigenvalue-minimisations  :  2246
 total energy-change (2. order) :-0.8291045E-04  (-0.7763767E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708571 magnetization      -0.0000552

  free energy =  -0.182336783129E+04  energy without entropy=  -0.182336783129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1565: real time      0.1575
    FORLOC:  cpu time      0.0645: real time      0.0648
    FORNL :  cpu time      1.7272: real time      1.7411
    FORCOR:  cpu time      1.2025: real time      1.2085
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783129 eV

  energy  without entropy=    -1823.36783129  energy(sigma->0) =    -1823.36783129
 
 d Force = 0.4251556E-07[-0.161E-07, 0.101E-06]  d Energy =-0.8159754E-05 0.820E-05
 d Force = 0.2324154E-03[ 0.232E-03, 0.233E-03]  d Ewald  = 0.2324154E-03-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002770    0.001392
  FORCE total and by dimension    0.024106    0.002620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.10E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.913 BETA=-0.914
    WAVPRE:  cpu time      0.4406: real time      0.5112
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.92 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6329: real time      0.6381
     LOOP+:  cpu time     27.1306: real time     27.4230


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0165: real time      1.0216
     EDDAV:  cpu time      5.2734: real time      5.3201
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1562: real time      0.1571
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5993: real time      6.6537

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3991337E-02  (-0.1548776E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716354 magnetization       0.0001018

  free energy =  -0.182336375704E+04  energy without entropy=  -0.182336375704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1726: real time      0.1739
    SETDIJ:  cpu time      1.0163: real time      1.0214
    EDDIAG:  cpu time      0.6529: real time      0.6586
  RMM-DIIS:  cpu time      3.0335: real time      3.0592
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1488: real time      0.1499
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1661: real time      5.2061

 eigenvalue-minimisations  :  3073
 total energy-change (2. order) :-0.3148711E-02  (-0.3148907E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712911 magnetization       0.0001280

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5559
  0.5559

  free energy =  -0.182336690575E+04  energy without entropy=  -0.182336690575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.7422: real time      0.7884
  RMM-DIIS:  cpu time      3.1752: real time      3.2031
    ORTHCH:  cpu time      0.1410: real time      0.1420
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3714: real time      5.4540

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.8404789E-03  (-0.7928467E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710035 magnetization       0.0000384

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5559
  0.5559  0.5559

  free energy =  -0.182336774623E+04  energy without entropy=  -0.182336774623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      2.3974: real time      2.4178
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3367: real time      4.3700

 eigenvalue-minimisations  :  2199
 total energy-change (2. order) :-0.8231849E-04  (-0.7305183E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710035 magnetization       0.0000384

  free energy =  -0.182336782855E+04  energy without entropy=  -0.182336782855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0493: real time      0.0496
    FORNL :  cpu time      1.7567: real time      1.7702
    FORCOR:  cpu time      1.1986: real time      1.2095
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782855 eV

  energy  without entropy=    -1823.36782855  energy(sigma->0) =    -1823.36782855
 
 d Force = 0.1642497E-07[-0.616E-07, 0.944E-07]  d Energy =-0.2739122E-05 0.276E-05
 d Force = 0.2621783E-03[ 0.262E-03, 0.262E-03]  d Ewald  = 0.2621780E-03 0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2119: real time      1.2186


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002710    0.001363
  FORCE total and by dimension    0.023604    0.002551
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.977
    WAVPRE:  cpu time     12.5314: real time     13.0278
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135678.92 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6340: real time      0.6392
     LOOP+:  cpu time     39.1115: real time     39.8677


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1487
    SETDIJ:  cpu time      1.0193: real time      1.0244
     EDDAV:  cpu time      5.1796: real time      5.2218
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1519: real time      0.1529
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5032: real time      6.5530

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.3208398E-02  (-0.1194767E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717536 magnetization      -0.0000192

  free energy =  -0.182336453783E+04  energy without entropy=  -0.182336453783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1499
    SETDIJ:  cpu time      1.0154: real time      1.0211
    EDDIAG:  cpu time      0.6508: real time      0.6564
  RMM-DIIS:  cpu time      3.0643: real time      3.0906
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1657: real time      5.2065

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2563454E-02  (-0.2563378E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714993 magnetization      -0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5680
  0.5680

  free energy =  -0.182336710129E+04  energy without entropy=  -0.182336710129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1701
    SETDIJ:  cpu time      1.0153: real time      1.0199
    EDDIAG:  cpu time      0.6402: real time      0.6457
  RMM-DIIS:  cpu time      3.2319: real time      3.2591
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3257: real time      5.3849

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.6661800E-03  (-0.6395338E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712861 magnetization      -0.0000487

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.5747  0.5747

  free energy =  -0.182336776747E+04  energy without entropy=  -0.182336776747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.6411: real time      0.6464
  RMM-DIIS:  cpu time      2.4101: real time      2.4303
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3508: real time      4.3830

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.6712854E-04  (-0.6170806E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712861 magnetization      -0.0000487

  free energy =  -0.182336783460E+04  energy without entropy=  -0.182336783460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1408: real time      0.1417
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      1.7241: real time      1.7372
    FORCOR:  cpu time      1.2022: real time      1.2079
    FORHAR:  cpu time      0.0669: real time      0.0673
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783460 eV

  energy  without entropy=    -1823.36783460  energy(sigma->0) =    -1823.36783460
 
 d Force =-0.4646297E-07[-0.140E-06, 0.467E-07]  d Energy = 0.6045942E-05-0.609E-05
 d Force = 0.2889423E-03[ 0.289E-03, 0.289E-03]  d Ewald  = 0.2889425E-03-0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002617    0.001341
  FORCE total and by dimension    0.023227    0.002481
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
    WAVPRE:  cpu time      0.5036: real time      0.6003
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6329: real time      0.6381
     LOOP+:  cpu time     26.9254: real time     27.2485


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1519
    SETDIJ:  cpu time      1.0184: real time      1.0232
     EDDAV:  cpu time      5.2047: real time      5.2466
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1714: real time      0.1915
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.5486: real time      6.6170

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.1927876E-01  (-0.1314437E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707052 magnetization       0.0016519

  free energy =  -0.182334848871E+04  energy without entropy=  -0.182334848871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2658: real time      0.2869
    SETDIJ:  cpu time      1.0321: real time      1.0372
    EDDIAG:  cpu time      0.6577: real time      0.6631
  RMM-DIIS:  cpu time      3.1093: real time      3.1364
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3494: real time      5.4101

 eigenvalue-minimisations  :  3157
 total energy-change (2. order) :-0.1569262E-01  (-0.1569157E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709221 magnetization       0.0002600

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4904
  0.4904

  free energy =  -0.182336418133E+04  energy without entropy=  -0.182336418133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6497: real time      0.6553
  RMM-DIIS:  cpu time      3.1706: real time      3.1978
    ORTHCH:  cpu time      0.1424: real time      0.1435
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1812: real time      0.1822
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3091: real time      5.3497

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.3092155E-02  (-0.2930181E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708315 magnetization      -0.0002011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5546
  0.5546  0.5546

  free energy =  -0.182336727349E+04  energy without entropy=  -0.182336727349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1823: real time      0.1835
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6480: real time      0.6536
  RMM-DIIS:  cpu time      2.6398: real time      2.6626
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1481: real time      0.1489
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.7751: real time      4.8114

 eigenvalue-minimisations  :  2506
 total energy-change (2. order) :-0.5027687E-03  (-0.4807878E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710844 magnetization      -0.0001524

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6858  0.6858  0.4559

  free energy =  -0.182336777625E+04  energy without entropy=  -0.182336777625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0153: real time      1.0200
    EDDIAG:  cpu time      0.6439: real time      0.6494
  RMM-DIIS:  cpu time      2.3250: real time      2.3460
    ORTHCH:  cpu time      0.1388: real time      0.1399
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2704: real time      4.3039

 eigenvalue-minimisations  :  2116
 total energy-change (2. order) :-0.6146815E-04  (-0.5998284E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710844 magnetization      -0.0001524

  free energy =  -0.182336783772E+04  energy without entropy=  -0.182336783772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1437: real time      0.1446
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7217: real time      1.7348
    FORCOR:  cpu time      1.2123: real time      1.2201
    FORHAR:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783772 eV

  energy  without entropy=    -1823.36783772  energy(sigma->0) =    -1823.36783772
 
 d Force =-0.1099831E-06[-0.190E-06,-0.302E-07]  d Energy = 0.3126392E-05-0.324E-05
 d Force = 0.3117711E-03[ 0.312E-03, 0.312E-03]  d Ewald  = 0.3117706E-03 0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002551    0.001311
  FORCE total and by dimension    0.022699    0.002451
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.960
    WAVPRE:  cpu time      0.4315: real time      0.5557
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135678.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6300: real time      0.6357
     LOOP+:  cpu time     31.7632: real time     32.1801


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0164: real time      1.0211
     EDDAV:  cpu time      7.2000: real time      7.2800
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1504: real time      0.1514
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.5167: real time      8.6041

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.5494346E-01  (-0.3356261E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689378 magnetization       0.0029319

  free energy =  -0.182331283279E+04  energy without entropy=  -0.182331283279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1526: real time      0.1538
    SETDIJ:  cpu time      1.0154: real time      1.0198
    EDDIAG:  cpu time      0.6495: real time      0.6550
  RMM-DIIS:  cpu time      3.1645: real time      3.1916
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.2707: real time      5.3232

 eigenvalue-minimisations  :  3227
 total energy-change (2. order) :-0.4503232E-01  (-0.4503171E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700487 magnetization      -0.0004643

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4885
  0.4885

  free energy =  -0.182335786511E+04  energy without entropy=  -0.182335786511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1756
    SETDIJ:  cpu time      1.0270: real time      1.0316
    EDDIAG:  cpu time      0.7141: real time      0.7198
  RMM-DIIS:  cpu time      3.2509: real time      3.2792
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.4396: real time      5.4857

 eigenvalue-minimisations  :  3299
 total energy-change (2. order) :-0.8197077E-02  (-0.7701906E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699568 magnetization      -0.0010232

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5508
  0.5508  0.5508

  free energy =  -0.182336606219E+04  energy without entropy=  -0.182336606219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6374: real time      0.6431
  RMM-DIIS:  cpu time      2.7704: real time      2.7952
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0006: real time      0.0108
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8576: real time      4.9063

 eigenvalue-minimisations  :  2709
 total energy-change (2. order) :-0.1547774E-02  (-0.1505422E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703095 magnetization      -0.0006721

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5980
  0.6777  0.6777  0.4388

  free energy =  -0.182336760996E+04  energy without entropy=  -0.182336760996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      2.5422: real time      2.5637
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4836: real time      4.5174

 eigenvalue-minimisations  :  2395
 total energy-change (2. order) :-0.1988210E-03  (-0.1952995E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703095 magnetization      -0.0006721

  free energy =  -0.182336780878E+04  energy without entropy=  -0.182336780878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7218: real time      1.7351
    FORCOR:  cpu time      1.2013: real time      1.2069
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780878 eV

  energy  without entropy=    -1823.36780878  energy(sigma->0) =    -1823.36780878
 
 d Force =-0.1454784E-06[-0.207E-06,-0.837E-07]  d Energy =-0.2893861E-04 0.288E-04
 d Force = 0.3318686E-03[ 0.332E-03, 0.332E-03]  d Ewald  = 0.3318690E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002609    0.001292
  FORCE total and by dimension    0.022374    0.002498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.959
    WAVPRE:  cpu time      0.4285: real time      0.4989
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7667: real time      0.7729
     LOOP+:  cpu time     34.1980: real time     34.6015


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0193: real time      1.0240
     EDDAV:  cpu time      6.7587: real time      6.8366
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1508: real time      0.1517
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.0809: real time      8.1659

 eigenvalue-minimisations  :  3348
 total energy-change (2. order) : 0.9300644E-02  (-0.2212624E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712470 magnetization       0.0001697

  free energy =  -0.182335830932E+04  energy without entropy=  -0.182335830932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1718: real time      0.1731
    SETDIJ:  cpu time      1.0142: real time      1.0188
    EDDIAG:  cpu time      0.8261: real time      0.8321
  RMM-DIIS:  cpu time      3.2156: real time      3.2426
    ORTHCH:  cpu time      0.1299: real time      0.5227
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5072: real time      5.9399

 eigenvalue-minimisations  :  3251
 total energy-change (2. order) :-0.7146700E-02  (-0.7143631E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712206 magnetization      -0.0003497

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  0.6101

  free energy =  -0.182336545602E+04  energy without entropy=  -0.182336545602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6414: real time      0.6469
  RMM-DIIS:  cpu time      3.3619: real time      3.3915
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4538: real time      5.4967

 eigenvalue-minimisations  :  3364
 total energy-change (2. order) :-0.2125746E-02  (-0.2027001E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709024 magnetization      -0.0002460

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213  0.6213

  free energy =  -0.182336758177E+04  energy without entropy=  -0.182336758177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0149: real time      1.0196
    EDDIAG:  cpu time      0.6425: real time      0.6479
  RMM-DIIS:  cpu time      2.5680: real time      2.5936
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.6623: real time      4.7011

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2059088E-03  (-0.1893211E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712634 magnetization      -0.0001745

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  0.9477  0.9477  0.5885

  free energy =  -0.182336778768E+04  energy without entropy=  -0.182336778768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0143: real time      1.0189
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      2.3315: real time      2.3517
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.2715: real time      4.3041

 eigenvalue-minimisations  :  2179
 total energy-change (2. order) :-0.5251523E-04  (-0.5146674E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712634 magnetization      -0.0001745

  free energy =  -0.182336784019E+04  energy without entropy=  -0.182336784019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.8229: real time      1.8374
    FORCOR:  cpu time      1.2006: real time      1.2064
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784019 eV

  energy  without entropy=    -1823.36784019  energy(sigma->0) =    -1823.36784019
 
 d Force =-0.1843365E-06[-0.268E-06,-0.101E-06]  d Energy = 0.3140594E-04-0.316E-04
 d Force = 0.3477270E-03[ 0.348E-03, 0.348E-03]  d Ewald  = 0.3477273E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2110: real time      1.2185


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002446    0.001272
  FORCE total and by dimension    0.022031    0.002350
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.958
    WAVPRE:  cpu time      0.4536: real time      0.4975
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135682.45 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6326: real time      0.6376
     LOOP+:  cpu time     33.6151: real time     34.3477


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1490
    SETDIJ:  cpu time      1.0177: real time      1.0222
     EDDAV:  cpu time      7.5093: real time      7.5707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      8.8263: real time      8.8947

 eigenvalue-minimisations  :  4674
 total energy-change (2. order) : 0.6906631E-01  (-0.8052961E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696933 magnetization      -0.0035998

  free energy =  -0.182329872136E+04  energy without entropy=  -0.182329872136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1694
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6490: real time      0.6544
  RMM-DIIS:  cpu time      3.2558: real time      3.2828
    ORTHCH:  cpu time      0.1396: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3590: real time      5.4176

 eigenvalue-minimisations  :  3326
 total energy-change (2. order) :-0.5716321E-01  (-0.5717612E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701551 magnetization       0.0003622

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4987
  0.4987

  free energy =  -0.182335588457E+04  energy without entropy=  -0.182335588457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6454: real time      0.6510
  RMM-DIIS:  cpu time      3.3997: real time      3.4327
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4952: real time      5.5419

 eigenvalue-minimisations  :  3446
 total energy-change (2. order) :-0.1021852E-01  (-0.9389736E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6694830 magnetization       0.0009427

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5656
  0.5656  0.5656

  free energy =  -0.182336610309E+04  energy without entropy=  -0.182336610309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      2.9171: real time      2.9412
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1507: real time      0.1517
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0165: real time      5.0546

 eigenvalue-minimisations  :  2908
 total energy-change (2. order) :-0.1473797E-02  (-0.1400381E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700783 magnetization       0.0006821

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.7308  0.7308  0.4703

  free energy =  -0.182336757689E+04  energy without entropy=  -0.182336757689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0187: real time      1.0243
    EDDIAG:  cpu time      0.6449: real time      0.6504
  RMM-DIIS:  cpu time      2.5526: real time      2.5749
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6507: real time      4.6871

 eigenvalue-minimisations  :  2457
 total energy-change (2. order) :-0.2236435E-03  (-0.2169681E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707841 magnetization       0.0004970

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  1.0193  1.0193  0.5268  0.5268

  free energy =  -0.182336780053E+04  energy without entropy=  -0.182336780053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0129: real time      1.0193
    EDDIAG:  cpu time      0.6412: real time      0.6466
  RMM-DIIS:  cpu time      2.2813: real time      2.3004
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2208: real time      4.2542

 eigenvalue-minimisations  :  2114
 total energy-change (2. order) :-0.3979274E-04  (-0.3817791E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707841 magnetization       0.0004970

  free energy =  -0.182336784032E+04  energy without entropy=  -0.182336784032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7884: real time      1.8020
    FORCOR:  cpu time      1.2022: real time      1.2088
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784032 eV

  energy  without entropy=    -1823.36784032  energy(sigma->0) =    -1823.36784032
 
 d Force =-0.3633547E-06[-0.563E-06,-0.164E-06]  d Energy = 0.1329536E-06-0.496E-06
 d Force = 0.3611550E-03[ 0.361E-03, 0.361E-03]  d Ewald  = 0.3611551E-03-0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2126: real time      1.2193


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002470    0.001256
  FORCE total and by dimension    0.021756    0.002421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.951
    WAVPRE:  cpu time      0.4314: real time      0.5306
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135682.66 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6362: real time      0.6413
     LOOP+:  cpu time     39.1840: real time     39.6092


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1471
    SETDIJ:  cpu time      1.0169: real time      1.0220
     EDDAV:  cpu time      5.9337: real time      5.9824
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      7.2497: real time      7.3061

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) : 0.2069183E-01  (-0.5851709E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693531 magnetization      -0.0012520

  free energy =  -0.182334710870E+04  energy without entropy=  -0.182334710870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1520
    SETDIJ:  cpu time      1.0338: real time      1.0404
    EDDIAG:  cpu time      0.6509: real time      0.6564
  RMM-DIIS:  cpu time      3.0891: real time      3.1151
    ORTHCH:  cpu time      0.1418: real time      0.1430
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2175: real time      5.2591

 eigenvalue-minimisations  :  3148
 total energy-change (2. order) :-0.1647058E-01  (-0.1647036E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704222 magnetization       0.0002533

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5101
  0.5101

  free energy =  -0.182336357928E+04  energy without entropy=  -0.182336357928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      3.2035: real time      3.2395
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2907: real time      5.3402

 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.3685405E-02  (-0.3471663E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706649 magnetization       0.0004938

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5505
  0.5505  0.5505

  free energy =  -0.182336726468E+04  energy without entropy=  -0.182336726468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1627: real time      0.1646
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6455: real time      0.6509
  RMM-DIIS:  cpu time      2.5657: real time      2.5871
    ORTHCH:  cpu time      0.1397: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6792: real time      4.7150

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) :-0.4998655E-03  (-0.4605541E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709524 magnetization       0.0003602

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.7207  0.7207  0.4690

  free energy =  -0.182336776455E+04  energy without entropy=  -0.182336776455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0148: real time      1.0199
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.3819: real time      2.4013
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3230: real time      4.3555

 eigenvalue-minimisations  :  2094
 total energy-change (2. order) :-0.6925860E-04  (-0.6577104E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709524 magnetization       0.0003602

  free energy =  -0.182336783381E+04  energy without entropy=  -0.182336783381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0496: real time      0.0497
    FORNL :  cpu time      1.7274: real time      1.7403
    FORCOR:  cpu time      1.2009: real time      1.2074
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783381 eV

  energy  without entropy=    -1823.36783381  energy(sigma->0) =    -1823.36783381
 
 d Force =-0.5325656E-06[-0.605E-06,-0.461E-06]  d Energy =-0.6515562E-05 0.598E-05
 d Force = 0.3703873E-03[ 0.370E-03, 0.371E-03]  d Ewald  = 0.3703871E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002290    0.001245
  FORCE total and by dimension    0.021567    0.002239
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.99E-06

 Prediction of Wavefunctions ALPHA= 1.915 BETA=-0.916
    WAVPRE:  cpu time      0.4357: real time      0.5018
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135683.53 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6321: real time      0.6373
     LOOP+:  cpu time     32.2698: real time     32.5944


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0195: real time      1.0245
     EDDAV:  cpu time      5.1688: real time      5.2166
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1564: real time      0.1574
    MIXING:  cpu time      0.0026: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4956: real time      6.5511

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.6883684E-02  (-0.7315474E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712192 magnetization       0.0003324

  free energy =  -0.182336088087E+04  energy without entropy=  -0.182336088087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6529: real time      0.6582
  RMM-DIIS:  cpu time      2.9585: real time      2.9830
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1486: real time      0.1496
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0626: real time      5.1007

 eigenvalue-minimisations  :  2996
 total energy-change (2. order) :-0.5460260E-02  (-0.5459727E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711487 magnetization       0.0004328

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  0.5958

  free energy =  -0.182336634113E+04  energy without entropy=  -0.182336634113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.7650: real time      0.7709
  RMM-DIIS:  cpu time      4.1521: real time      4.1857
    ORTHCH:  cpu time      0.1965: real time      0.1977
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4258: real time      6.4738

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1326471E-02  (-0.1271428E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711297 magnetization       0.0002534

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055  0.6055

  free energy =  -0.182336766760E+04  energy without entropy=  -0.182336766760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      2.4478: real time      2.4682
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3871: real time      4.4201

 eigenvalue-minimisations  :  2257
 total energy-change (2. order) :-0.1489304E-03  (-0.1371791E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711297 magnetization       0.0002534

  free energy =  -0.182336781653E+04  energy without entropy=  -0.182336781653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.8440: real time      1.8584
    FORCOR:  cpu time      1.2035: real time      1.2095
    FORHAR:  cpu time      0.0618: real time      0.0622
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781653 eV

  energy  without entropy=    -1823.36781653  energy(sigma->0) =    -1823.36781653
 
 d Force =-0.5921269E-06[-0.681E-06,-0.503E-06]  d Energy =-0.1728069E-04 0.167E-04
 d Force = 0.3753351E-03[ 0.375E-03, 0.376E-03]  d Ewald  = 0.3753354E-03-0.378E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2092: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002265    0.001232
  FORCE total and by dimension    0.021345    0.002155
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.98E-06

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.952
    WAVPRE:  cpu time      0.4333: real time      0.4927
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6361: real time      0.6411
     LOOP+:  cpu time     28.0399: real time     28.3206


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0186: real time      1.0238
     EDDAV:  cpu time      5.1351: real time      5.1777
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1488: real time      0.1496
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4551: real time      6.5053

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.4579734E-02  (-0.3301859E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719741 magnetization       0.0003215

  free energy =  -0.182336308786E+04  energy without entropy=  -0.182336308786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0325: real time      1.0404
    EDDIAG:  cpu time      0.6547: real time      0.6601
  RMM-DIIS:  cpu time      3.1148: real time      3.1408
    ORTHCH:  cpu time      0.1361: real time      0.1372
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2363: real time      5.2788

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.3552723E-02  (-0.3551376E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714082 magnetization       0.0000894

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  0.5937

  free energy =  -0.182336664059E+04  energy without entropy=  -0.182336664059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6435: real time      0.6490
  RMM-DIIS:  cpu time      3.2203: real time      3.2505
    ORTHCH:  cpu time      0.1386: real time      0.1401
       DOS:  cpu time      0.0006: real time      0.0067
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3147: real time      5.3656

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) :-0.1104182E-02  (-0.1078232E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710059 magnetization       0.0000109

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5570
  0.5570  0.5570

  free energy =  -0.182336774477E+04  energy without entropy=  -0.182336774477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1717: real time      0.1737
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6482: real time      0.6535
  RMM-DIIS:  cpu time      2.3812: real time      2.4016
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3515: real time      4.3853

 eigenvalue-minimisations  :  2252
 total energy-change (2. order) :-0.7894020E-04  (-0.7451692E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710059 magnetization       0.0000109

  free energy =  -0.182336782371E+04  energy without entropy=  -0.182336782371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.450   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1459
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7262: real time      1.7405
    FORCOR:  cpu time      1.2013: real time      1.2075
    FORHAR:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0033: real time      0.0033
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782371 eV

  energy  without entropy=    -1823.36782371  energy(sigma->0) =    -1823.36782371
 
 d Force =-0.6585923E-06[-0.735E-06,-0.582E-06]  d Energy = 0.7180315E-05-0.784E-05
 d Force = 0.3765037E-03[ 0.376E-03, 0.377E-03]  d Ewald  = 0.3765032E-03 0.517E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2458: real time      1.2526


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002287    0.001231
  FORCE total and by dimension    0.021322    0.001972
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.965
    WAVPRE:  cpu time      0.4370: real time      0.4963
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6358: real time      0.6409
     LOOP+:  cpu time     26.9238: real time     27.2035


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0183: real time      1.0232
     EDDAV:  cpu time      5.0792: real time      5.1436
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3956: real time      6.4676

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.5083937E-02  (-0.6967048E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713266 magnetization       0.0001291

  free energy =  -0.182336266083E+04  energy without entropy=  -0.182336266083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1526
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6544: real time      0.6600
  RMM-DIIS:  cpu time      3.0818: real time      3.1088
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1845: real time      5.2283

 eigenvalue-minimisations  :  3086
 total energy-change (2. order) :-0.3892387E-02  (-0.3892313E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712039 magnetization       0.0002300

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5773
  0.5773

  free energy =  -0.182336655322E+04  energy without entropy=  -0.182336655322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1538
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6408: real time      0.6462
  RMM-DIIS:  cpu time      3.1726: real time      3.2093
    ORTHCH:  cpu time      0.1397: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1470: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2703: real time      5.3212

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1148302E-02  (-0.1098934E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711226 magnetization       0.0000782

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5643
  0.5643  0.5643

  free energy =  -0.182336770152E+04  energy without entropy=  -0.182336770152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0291: real time      1.0345
    EDDIAG:  cpu time      0.6465: real time      0.6519
  RMM-DIIS:  cpu time      2.4099: real time      2.4304
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3702: real time      4.4037

 eigenvalue-minimisations  :  2255
 total energy-change (2. order) :-0.1139586E-03  (-0.1044839E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711226 magnetization       0.0000782

  free energy =  -0.182336781548E+04  energy without entropy=  -0.182336781548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7213: real time      1.7344
    FORCOR:  cpu time      1.1952: real time      1.2012
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781548 eV

  energy  without entropy=    -1823.36781548  energy(sigma->0) =    -1823.36781548
 
 d Force =-0.7211332E-06[-0.806E-06,-0.636E-06]  d Energy =-0.8228730E-05 0.751E-05
 d Force = 0.3758909E-03[ 0.376E-03, 0.376E-03]  d Ewald  = 0.3758912E-03-0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002343    0.001238
  FORCE total and by dimension    0.021434    0.001977
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.96E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.973
    WAVPRE:  cpu time      0.4475: real time      0.5142
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6326: real time      0.6377
     LOOP+:  cpu time     26.7292: real time     27.0473


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1502
    SETDIJ:  cpu time      1.0178: real time      1.0230
     EDDAV:  cpu time      5.1193: real time      5.1610
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1499: real time      0.1507
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4407: real time      6.4901

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.5284953E-02  (-0.8391332E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6718329 magnetization       0.0002164

  free energy =  -0.182336241657E+04  energy without entropy=  -0.182336241657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1705: real time      0.1717
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6648: real time      0.6702
  RMM-DIIS:  cpu time      3.1789: real time      3.2060
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3155: real time      5.3564

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) :-0.4035559E-02  (-0.4034928E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713275 magnetization       0.0001814

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5762
  0.5762

  free energy =  -0.182336645213E+04  energy without entropy=  -0.182336645213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1484
    SETDIJ:  cpu time      1.0174: real time      1.0225
    EDDIAG:  cpu time      0.6950: real time      0.7028
  RMM-DIIS:  cpu time      3.3098: real time      3.3379
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1482
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4561: real time      5.5006

 eigenvalue-minimisations  :  3261
 total energy-change (2. order) :-0.1256737E-02  (-0.1230488E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708835 magnetization       0.0000972

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5447
  0.5447  0.5447

  free energy =  -0.182336770886E+04  energy without entropy=  -0.182336770886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1465
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6409: real time      0.6738
  RMM-DIIS:  cpu time      2.5583: real time      2.5790
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.4970: real time      4.5577

 eigenvalue-minimisations  :  2356
 total energy-change (2. order) :-0.1078964E-03  (-0.1030282E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708835 magnetization       0.0000972

  free energy =  -0.182336781676E+04  energy without entropy=  -0.182336781676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0490: real time      0.0508
    FORNL :  cpu time      1.7199: real time      1.7428
    FORCOR:  cpu time      1.1946: real time      1.2012
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781676 eV

  energy  without entropy=    -1823.36781676  energy(sigma->0) =    -1823.36781676
 
 d Force =-0.7764479E-06[-0.846E-06,-0.707E-06]  d Energy = 0.1280539E-05-0.206E-05
 d Force = 0.3710700E-03[ 0.371E-03, 0.371E-03]  d Ewald  = 0.3710696E-03 0.480E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002361    0.001252
  FORCE total and by dimension    0.021686    0.002033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
    WAVPRE:  cpu time     12.6107: real time     13.0417
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6367: real time      0.6419
     LOOP+:  cpu time     39.3857: real time     40.0803


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1500
    SETDIJ:  cpu time      1.0184: real time      1.0238
     EDDAV:  cpu time      5.1877: real time      5.2295
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1497: real time      0.1506
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5091: real time      6.5587

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.2311609E-02  (-0.1132937E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719684 magnetization      -0.0004831

  free energy =  -0.182336539725E+04  energy without entropy=  -0.182336539725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6503: real time      0.6557
  RMM-DIIS:  cpu time      3.1740: real time      3.2004
    ORTHCH:  cpu time      0.1398: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2775: real time      5.3174

 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.1883373E-02  (-0.1882282E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715261 magnetization      -0.0001536

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

  free energy =  -0.182336728063E+04  energy without entropy=  -0.182336728063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6425: real time      0.6480
  RMM-DIIS:  cpu time      3.1932: real time      3.2207
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2848: real time      5.3259

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.5030968E-03  (-0.4808010E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712575 magnetization      -0.0000177

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208  0.6208

  free energy =  -0.182336778372E+04  energy without entropy=  -0.182336778372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      2.4019: real time      2.4216
    ORTHCH:  cpu time      0.1404: real time      0.1415
       DOS:  cpu time      0.0222: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time      4.3666: real time      4.3992

 eigenvalue-minimisations  :  2191
 total energy-change (2. order) :-0.4976453E-04  (-0.4584266E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712575 magnetization      -0.0000177

  free energy =  -0.182336783349E+04  energy without entropy=  -0.182336783349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1421
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7262: real time      1.7393
    FORCOR:  cpu time      1.1946: real time      1.2007
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783349 eV

  energy  without entropy=    -1823.36783349  energy(sigma->0) =    -1823.36783349
 
 d Force =-0.8212143E-06[-0.900E-06,-0.743E-06]  d Energy = 0.1672895E-04-0.176E-04
 d Force = 0.3635432E-03[ 0.363E-03, 0.364E-03]  d Ewald  = 0.3635435E-03-0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002360    0.001267
  FORCE total and by dimension    0.021948    0.002027
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.94E-06

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.969
    WAVPRE:  cpu time      0.4291: real time      0.5396
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6338: real time      0.6388
     LOOP+:  cpu time     26.9340: real time     27.2565


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1504
    SETDIJ:  cpu time      1.0177: real time      1.0228
     EDDAV:  cpu time      5.1907: real time      5.2328
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5104: real time      6.5601

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.5655612E-02  (-0.9992923E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719992 magnetization      -0.0000225

  free energy =  -0.182336212811E+04  energy without entropy=  -0.182336212811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1696
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6509: real time      0.6561
  RMM-DIIS:  cpu time      2.9089: real time      2.9335
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0024: real time      0.0098
    --------------------------------------------
      LOOP:  cpu time      5.0307: real time      5.0762

 eigenvalue-minimisations  :  2935
 total energy-change (2. order) :-0.4314571E-02  (-0.4314448E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713097 magnetization       0.0001635

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5697
  0.5697

  free energy =  -0.182336644268E+04  energy without entropy=  -0.182336644268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0154: real time      1.0204
    EDDIAG:  cpu time      0.6417: real time      0.6471
  RMM-DIIS:  cpu time      2.9266: real time      2.9631
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0165: real time      5.0666

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1263195E-02  (-0.1220970E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710483 magnetization       0.0000610

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5768
  0.5768  0.5768

  free energy =  -0.182336770588E+04  energy without entropy=  -0.182336770588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1512: real time      0.1529
    SETDIJ:  cpu time      1.0135: real time      1.0192
    EDDIAG:  cpu time      0.6421: real time      0.6474
  RMM-DIIS:  cpu time      2.3516: real time      2.3716
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2975: real time      4.3313

 eigenvalue-minimisations  :  2167
 total energy-change (2. order) :-0.1143347E-03  (-0.1074355E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710483 magnetization       0.0000610

  free energy =  -0.182336782021E+04  energy without entropy=  -0.182336782021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0499: real time      0.0500
    FORNL :  cpu time      1.7241: real time      1.7375
    FORCOR:  cpu time      1.1960: real time      1.2015
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782021 eV

  energy  without entropy=    -1823.36782021  energy(sigma->0) =    -1823.36782021
 
 d Force =-0.9039160E-06[-0.101E-05,-0.795E-06]  d Energy =-0.1327643E-04 0.124E-04
 d Force = 0.3508692E-03[ 0.351E-03, 0.351E-03]  d Ewald  = 0.3508695E-03-0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2824: real time      1.2891


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002380    0.001285
  FORCE total and by dimension    0.022249    0.002075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.932 BETA=-0.936
    WAVPRE:  cpu time      0.4376: real time      0.4980
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135686.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6355: real time      0.6404
     LOOP+:  cpu time     26.4476: real time     26.7273


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1519
    SETDIJ:  cpu time      1.0186: real time      1.0234
     EDDAV:  cpu time      5.1029: real time      5.1448
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.4241: real time      6.4734

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.3849640E-02  (-0.5810599E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711996 magnetization       0.0002013

  free energy =  -0.182336385624E+04  energy without entropy=  -0.182336385624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1810
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6524: real time      0.6579
  RMM-DIIS:  cpu time      2.9621: real time      2.9874
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1477: real time      0.1490
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0699: real time      5.1381

 eigenvalue-minimisations  :  2915
 total energy-change (2. order) :-0.3065109E-02  (-0.3064187E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712525 magnetization       0.0003152

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5785
  0.5785

  free energy =  -0.182336692135E+04  energy without entropy=  -0.182336692135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6424: real time      0.6477
  RMM-DIIS:  cpu time      2.8918: real time      2.9163
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1474: real time      0.1484
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9846: real time      5.0226

 eigenvalue-minimisations  :  2735
 total energy-change (2. order) :-0.7888484E-03  (-0.7637575E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711274 magnetization       0.0002016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6065
  0.6065  0.6065

  free energy =  -0.182336771019E+04  energy without entropy=  -0.182336771019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1507
    SETDIJ:  cpu time      1.0145: real time      1.0203
    EDDIAG:  cpu time      0.6443: real time      0.6497
  RMM-DIIS:  cpu time      2.3188: real time      2.3395
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2649: real time      4.2994

 eigenvalue-minimisations  :  2078
 total energy-change (2. order) :-0.1078913E-03  (-0.1028944E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711274 magnetization       0.0002016

  free energy =  -0.182336781809E+04  energy without entropy=  -0.182336781809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      2.7265: real time      2.7505
    FORCOR:  cpu time      1.2138: real time      1.2216
    FORHAR:  cpu time      0.0689: real time      0.0694
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781809 eV

  energy  without entropy=    -1823.36781809  energy(sigma->0) =    -1823.36781809
 
 d Force =-0.9795128E-06[-0.105E-05,-0.909E-06]  d Energy =-0.2125576E-05 0.115E-05
 d Force = 0.3339094E-03[ 0.334E-03, 0.334E-03]  d Ewald  = 0.3339088E-03 0.633E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002444    0.001304
  FORCE total and by dimension    0.022585    0.002097
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.92E-06

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.971
    WAVPRE:  cpu time      0.5355: real time      0.5960
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135688.11 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6955: real time      0.7009
     LOOP+:  cpu time     27.4371: real time     27.7530


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1808: real time      0.1827
    SETDIJ:  cpu time      1.0186: real time      1.0239
     EDDAV:  cpu time      5.3361: real time      5.3791
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1546: real time      0.1555
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6940: real time      6.7452

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6941735E-02  (-0.1880318E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715459 magnetization      -0.0003400

  free energy =  -0.182336076846E+04  energy without entropy=  -0.182336076846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1502
    SETDIJ:  cpu time      1.0156: real time      1.0206
    EDDIAG:  cpu time      0.6499: real time      0.6553
  RMM-DIIS:  cpu time      3.0459: real time      3.0743
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0025: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time      5.1463: real time      5.2062

 eigenvalue-minimisations  :  3059
 total energy-change (2. order) :-0.5420350E-02  (-0.5419684E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714513 magnetization       0.0002335

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5565
  0.5565

  free energy =  -0.182336618881E+04  energy without entropy=  -0.182336618881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1492
    SETDIJ:  cpu time      1.0150: real time      1.0199
    EDDIAG:  cpu time      0.6413: real time      0.6467
  RMM-DIIS:  cpu time      3.0546: real time      3.0803
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1489: real time      0.1502
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1486: real time      5.1883

 eigenvalue-minimisations  :  2999
 total energy-change (2. order) :-0.1444147E-02  (-0.1390733E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712010 magnetization       0.0001779

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5618
  0.5618  0.5618

  free energy =  -0.182336763296E+04  energy without entropy=  -0.182336763296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1970: real time      0.1984
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6410: real time      0.6465
  RMM-DIIS:  cpu time      2.5003: real time      2.5268
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4918: real time      4.5309

 eigenvalue-minimisations  :  2314
 total energy-change (2. order) :-0.1691061E-03  (-0.1585377E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712010 magnetization       0.0001779

  free energy =  -0.182336780206E+04  energy without entropy=  -0.182336780206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000   0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1418
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.7273: real time      1.7423
    FORCOR:  cpu time      1.1948: real time      1.2008
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780206 eV

  energy  without entropy=    -1823.36780206  energy(sigma->0) =    -1823.36780206
 
 d Force =-0.9996551E-06[-0.105E-05,-0.945E-06]  d Energy =-0.1602300E-04 0.150E-04
 d Force = 0.3137898E-03[ 0.313E-03, 0.314E-03]  d Ewald  = 0.3137904E-03-0.597E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002446    0.001332
  FORCE total and by dimension    0.023074    0.002175
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.91E-06

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.972
    WAVPRE:  cpu time      0.4310: real time      0.4870
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135688.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6354: real time      0.6404
     LOOP+:  cpu time     26.9802: real time     27.2723


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1512
    SETDIJ:  cpu time      1.0180: real time      1.0230
     EDDAV:  cpu time      6.3043: real time      6.3548
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.6244: real time      7.6826

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) : 0.3856140E-01  (-0.3543411E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703705 magnetization      -0.0018761

  free energy =  -0.182332907155E+04  energy without entropy=  -0.182332907155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1510
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6510: real time      0.6565
  RMM-DIIS:  cpu time      3.1050: real time      3.1321
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1470: real time      0.1481
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2084: real time      5.2495

 eigenvalue-minimisations  :  3149
 total energy-change (2. order) :-0.2964653E-01  (-0.2964545E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702780 magnetization       0.0001093

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4791
  0.4791

  free energy =  -0.182335871808E+04  energy without entropy=  -0.182335871808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1623
    SETDIJ:  cpu time      1.0235: real time      1.0291
    EDDIAG:  cpu time      0.6417: real time      0.6472
  RMM-DIIS:  cpu time      3.0387: real time      3.0642
    ORTHCH:  cpu time      0.1388: real time      0.1397
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1509: real time      5.1935

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) :-0.7691758E-02  (-0.7398965E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697589 magnetization       0.0003428

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5135
  0.5135  0.5135

  free energy =  -0.182336640984E+04  energy without entropy=  -0.182336640984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0141: real time      1.0193
    EDDIAG:  cpu time      0.6424: real time      0.6481
  RMM-DIIS:  cpu time      2.7176: real time      2.7401
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8091: real time      4.8455

 eigenvalue-minimisations  :  2559
 total energy-change (2. order) :-0.1254996E-02  (-0.1236328E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702744 magnetization       0.0002639

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5685
  0.6438  0.6438  0.4181

  free energy =  -0.182336766484E+04  energy without entropy=  -0.182336766484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0156: real time      1.0206
    EDDIAG:  cpu time      0.6416: real time      0.6473
  RMM-DIIS:  cpu time      2.3887: real time      2.4086
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3307: real time      4.3635

 eigenvalue-minimisations  :  2235
 total energy-change (2. order) :-0.1520651E-03  (-0.1515898E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702744 magnetization       0.0002639

  free energy =  -0.182336781690E+04  energy without entropy=  -0.182336781690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.450   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1432: real time      0.1441
    FORLOC:  cpu time      0.0540: real time      0.0543
    FORNL :  cpu time      1.7240: real time      1.7373
    FORCOR:  cpu time      1.1931: real time      1.1995
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781690 eV

  energy  without entropy=    -1823.36781690  energy(sigma->0) =    -1823.36781690
 
 d Force =-0.1021916E-05[-0.110E-05,-0.945E-06]  d Energy = 0.1483980E-04-0.159E-04
 d Force = 0.2899507E-03[ 0.290E-03, 0.290E-03]  d Ewald  = 0.2899505E-03 0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002494    0.001359
  FORCE total and by dimension    0.023537    0.002208
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.952
    WAVPRE:  cpu time      0.4714: real time      0.5372
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135688.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6613: real time      0.6664
     LOOP+:  cpu time     32.6924: real time     33.0200


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0198: real time      1.0250
     EDDAV:  cpu time      5.1866: real time      5.2288
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1515: real time      0.1524
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      6.5095: real time      6.5594

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.5344098E-02  (-0.5935915E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719388 magnetization       0.0004755

  free energy =  -0.182336232074E+04  energy without entropy=  -0.182336232074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0140: real time      1.0195
    EDDIAG:  cpu time      0.6517: real time      0.6571
  RMM-DIIS:  cpu time      2.9959: real time      3.0216
    ORTHCH:  cpu time      0.1388: real time      0.1400
       DOS:  cpu time      0.0005: real time      0.0114
    CHARGE:  cpu time      0.1475: real time      0.1485
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0981: real time      5.1488

 eigenvalue-minimisations  :  3001
 total energy-change (2. order) :-0.3957305E-02  (-0.3955415E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714943 magnetization       0.0004685

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482

  free energy =  -0.182336627804E+04  energy without entropy=  -0.182336627804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.6384: real time      0.6439
  RMM-DIIS:  cpu time      3.1049: real time      3.1313
    ORTHCH:  cpu time      0.1368: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1912: real time      5.2316

 eigenvalue-minimisations  :  3046
 total energy-change (2. order) :-0.1454836E-02  (-0.1422467E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710138 magnetization       0.0001785

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293  0.6293

  free energy =  -0.182336773288E+04  energy without entropy=  -0.182336773288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1702: real time      0.1716
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6444: real time      0.6499
  RMM-DIIS:  cpu time      2.4795: real time      2.5002
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4485: real time      4.4822

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.8591975E-04  (-0.8212879E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710138 magnetization       0.0001785

  free energy =  -0.182336781880E+04  energy without entropy=  -0.182336781880E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0498: real time      0.0501
    FORNL :  cpu time      1.7250: real time      1.7390
    FORCOR:  cpu time      1.1936: real time      1.1996
    FORHAR:  cpu time      0.0621: real time      0.0623
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781880 eV

  energy  without entropy=    -1823.36781880  energy(sigma->0) =    -1823.36781880
 
 d Force =-0.1067811E-05[-0.115E-05,-0.986E-06]  d Energy = 0.1896929E-05-0.296E-05
 d Force = 0.2631921E-03[ 0.263E-03, 0.264E-03]  d Ewald  = 0.2631922E-03-0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2116: real time      1.2183


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002609    0.001384
  FORCE total and by dimension    0.023974    0.002296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.934
    WAVPRE:  cpu time      0.4344: real time      0.4932
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135688.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6326: real time      0.6377
     LOOP+:  cpu time     26.7508: real time     27.0287


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1514
    SETDIJ:  cpu time      1.0200: real time      1.0251
     EDDAV:  cpu time      5.4154: real time      5.4575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.7354: real time      6.7852

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.4537527E-02  (-0.1925717E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6723510 magnetization      -0.0014555

  free energy =  -0.182336319535E+04  energy without entropy=  -0.182336319535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1624: real time      0.1638
    SETDIJ:  cpu time      1.0159: real time      1.0210
    EDDIAG:  cpu time      0.6472: real time      0.6525
  RMM-DIIS:  cpu time      2.9470: real time      2.9723
    ORTHCH:  cpu time      0.1404: real time      0.1418
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0622: real time      5.1017

 eigenvalue-minimisations  :  2987
 total energy-change (2. order) :-0.3611781E-02  (-0.3608981E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715787 magnetization      -0.0008108

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.182336680713E+04  energy without entropy=  -0.182336680713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0146: real time      1.0198
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      3.0083: real time      3.0348
    ORTHCH:  cpu time      0.1426: real time      0.1437
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1033: real time      5.1435

 eigenvalue-minimisations  :  2909
 total energy-change (2. order) :-0.9178696E-03  (-0.8445290E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711180 magnetization      -0.0002171

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531  0.6531

  free energy =  -0.182336772500E+04  energy without entropy=  -0.182336772500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1605
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      2.2904: real time      2.3100
    ORTHCH:  cpu time      0.1371: real time      0.1383
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.2412: real time      4.2764

 eigenvalue-minimisations  :  2057
 total energy-change (2. order) :-0.9085894E-04  (-0.7495496E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711180 magnetization      -0.0002171

  free energy =  -0.182336781586E+04  energy without entropy=  -0.182336781586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7644: real time      1.7788
    FORCOR:  cpu time      1.3128: real time      1.3194
    FORHAR:  cpu time      0.0633: real time      0.0636
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781586 eV

  energy  without entropy=    -1823.36781586  energy(sigma->0) =    -1823.36781586
 
 d Force =-0.1134096E-05[-0.123E-05,-0.104E-05]  d Energy =-0.2936911E-05 0.180E-05
 d Force = 0.2329156E-03[ 0.233E-03, 0.233E-03]  d Ewald  = 0.2329156E-03-0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2122: real time      1.2196


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002664    0.001410
  FORCE total and by dimension    0.024421    0.002343
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.930
    WAVPRE:  cpu time      1.0811: real time      1.1394
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135688.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6371: real time      0.6423
     LOOP+:  cpu time     27.4583: real time     27.7233


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1508
    SETDIJ:  cpu time      1.0180: real time      1.0236
     EDDAV:  cpu time      7.9556: real time      8.0200
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1591: real time      0.1601
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      9.2861: real time      9.3586

 eigenvalue-minimisations  :  4644
 total energy-change (2. order) : 0.8883053E-01  (-0.2651604E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6767306 magnetization       0.0047555

  free energy =  -0.182327889448E+04  energy without entropy=  -0.182327889448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6505: real time      0.6563
  RMM-DIIS:  cpu time      3.2015: real time      3.2310
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1476: real time      0.1504
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3036: real time      5.3492

 eigenvalue-minimisations  :  3273
 total energy-change (2. order) :-0.7512293E-01  (-0.7513453E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700543 magnetization       0.0049321

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4859
  0.4859

  free energy =  -0.182335401741E+04  energy without entropy=  -0.182335401741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.7362: real time      0.7439
  RMM-DIIS:  cpu time      3.1865: real time      3.2152
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3704: real time      5.4152

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1136398E-01  (-0.9858267E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6677187 magnetization       0.0033455

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  0.5547  0.5547

  free energy =  -0.182336538139E+04  energy without entropy=  -0.182336538139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      2.8082: real time      2.8375
    ORTHCH:  cpu time      0.1426: real time      0.1440
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1542: real time      0.1552
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9100: real time      4.9535

 eigenvalue-minimisations  :  2747
 total energy-change (2. order) :-0.2240953E-02  (-0.2187222E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6682625 magnetization       0.0020327

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.6564  0.6564  0.4358

  free energy =  -0.182336762235E+04  energy without entropy=  -0.182336762235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1741: real time      0.1754
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6460: real time      0.6514
  RMM-DIIS:  cpu time      2.5194: real time      2.5414
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4922: real time      4.5270

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1856300E-03  (-0.1874198E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6682625 magnetization       0.0020327

  free energy =  -0.182336780798E+04  energy without entropy=  -0.182336780798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7263: real time      1.7402
    FORCOR:  cpu time      1.1932: real time      1.1999
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780798 eV

  energy  without entropy=    -1823.36780798  energy(sigma->0) =    -1823.36780798
 
 d Force =-0.1158538E-05[-0.120E-05,-0.112E-05]  d Energy =-0.7887989E-05 0.673E-05
 d Force = 0.1994447E-03[ 0.199E-03, 0.200E-03]  d Ewald  = 0.1994443E-03 0.357E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002708    0.001451
  FORCE total and by dimension    0.025129    0.002420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0017: real time      0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.942
    WAVPRE:  cpu time      0.4463: real time      0.5112
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135688.48 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6557: real time      0.6610
     LOOP+:  cpu time     34.9001: real time     35.2529


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0193: real time      1.0245
     EDDAV:  cpu time      5.1215: real time      5.1644
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0049: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      6.4407: real time      6.4915

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.3160862E-02  (-0.1605657E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693577 magnetization       0.0031364

  free energy =  -0.182336446148E+04  energy without entropy=  -0.182336446148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0132: real time      1.0188
    EDDIAG:  cpu time      0.6508: real time      0.6570
  RMM-DIIS:  cpu time      3.1736: real time      3.2039
    ORTHCH:  cpu time      0.1474: real time      0.1485
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2819: real time      5.3275

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) :-0.2637457E-02  (-0.2633685E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708864 magnetization       0.0014224

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7164
  0.7164

  free energy =  -0.182336709894E+04  energy without entropy=  -0.182336709894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1481
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6405: real time      0.6459
  RMM-DIIS:  cpu time      3.2453: real time      3.2734
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3330: real time      5.3753

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) :-0.6782123E-03  (-0.6432569E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713984 magnetization       0.0005937

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8932
  1.1200  0.6663

  free energy =  -0.182336777715E+04  energy without entropy=  -0.182336777715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1614: real time      0.1673
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.7248: real time      0.7308
  RMM-DIIS:  cpu time      2.3728: real time      2.3931
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4112: real time      4.4494

 eigenvalue-minimisations  :  2150
 total energy-change (2. order) :-0.5045046E-04  (-0.4592203E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713984 magnetization       0.0005937

  free energy =  -0.182336782760E+04  energy without entropy=  -0.182336782760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7234: real time      1.7366
    FORCOR:  cpu time      1.1960: real time      1.2017
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782760 eV

  energy  without entropy=    -1823.36782760  energy(sigma->0) =    -1823.36782760
 
 d Force =-0.1145303E-05[-0.121E-05,-0.108E-05]  d Energy = 0.1962783E-04-0.208E-04
 d Force = 0.1661655E-03[ 0.166E-03, 0.167E-03]  d Ewald  = 0.1661656E-03-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002842    0.001463
  FORCE total and by dimension    0.025336    0.002407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.87E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.927 BETA=-0.930
    WAVPRE:  cpu time      0.4472: real time      0.5121
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135688.80 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6308: real time      0.6360
     LOOP+:  cpu time     26.9773: real time     27.2897


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1476
    SETDIJ:  cpu time      1.0183: real time      1.0233
     EDDAV:  cpu time      7.2162: real time      7.2738
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1488: real time      0.1498
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.5339: real time      8.5992

 eigenvalue-minimisations  :  4668
 total energy-change (2. order) : 0.2626792E+00  (-0.7235389E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6602172 magnetization       0.0136158

  free energy =  -0.182310509794E+04  energy without entropy=  -0.182310509794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6496: real time      0.6551
  RMM-DIIS:  cpu time      3.4167: real time      3.4468
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1464
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5144: real time      5.5579

 eigenvalue-minimisations  :  3451
 total energy-change (2. order) :-0.2101471E+00  (-0.2102203E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6646748 magnetization       0.0020357

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4808
  0.4808

  free energy =  -0.182331524502E+04  energy without entropy=  -0.182331524502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      3.4135: real time      3.4426
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5059: real time      5.5487

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.4765249E-01  (-0.4124991E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6656010 magnetization      -0.0003598

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5980
  0.5980  0.5980

  free energy =  -0.182336289751E+04  energy without entropy=  -0.182336289751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      3.0062: real time      3.0316
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0950: real time      5.1346

 eigenvalue-minimisations  :  3003
 total energy-change (2. order) :-0.4215485E-02  (-0.3849600E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6686350 magnetization      -0.0009359

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.7234  0.7234  0.4725

  free energy =  -0.182336711300E+04  energy without entropy=  -0.182336711300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1772: real time      0.1785
    SETDIJ:  cpu time      1.0134: real time      1.0191
    EDDIAG:  cpu time      0.6467: real time      0.6522
  RMM-DIIS:  cpu time      2.8020: real time      2.8251
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9273: real time      4.9649

 eigenvalue-minimisations  :  2763
 total energy-change (2. order) :-0.5968347E-03  (-0.5745986E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699064 magnetization      -0.0008563

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  0.9280  0.9280  0.5100  0.5100

  free energy =  -0.182336770983E+04  energy without entropy=  -0.182336770983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1546
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.8011: real time      0.8072
  RMM-DIIS:  cpu time      2.4196: real time      2.4398
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5261: real time      4.5599

 eigenvalue-minimisations  :  2247
 total energy-change (2. order) :-0.9834750E-04  (-0.9069486E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699064 magnetization      -0.0008563

  free energy =  -0.182336780818E+04  energy without entropy=  -0.182336780818E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0497: real time      0.0500
    FORNL :  cpu time      1.7245: real time      1.7384
    FORCOR:  cpu time      1.1948: real time      1.2004
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0032: real time      0.0032
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780818 eV

  energy  without entropy=    -1823.36780818  energy(sigma->0) =    -1823.36780818
 
 d Force =-0.1171997E-05[-0.125E-05,-0.109E-05]  d Energy =-0.1942479E-04 0.183E-04
 d Force = 0.1308658E-03[ 0.130E-03, 0.131E-03]  d Ewald  = 0.1308655E-03 0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2108: real time      1.2172


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002967    0.001523
  FORCE total and by dimension    0.026379    0.002561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.970
    WAVPRE:  cpu time     12.6638: real time     13.1276
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135689.67 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6351: real time      0.6403
     LOOP+:  cpu time     51.8537: real time     52.6185


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      1.0197: real time      1.0244
     EDDAV:  cpu time      5.6579: real time      5.7036
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1481: real time      0.1490
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.9817: real time      7.0347

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2899632E-01  (-0.2744634E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691039 magnetization      -0.0005734

  free energy =  -0.182333871351E+04  energy without entropy=  -0.182333871351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1500
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.8116: real time      0.8176
  RMM-DIIS:  cpu time      3.3259: real time      3.3541
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1468: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5901: real time      5.6319

 eigenvalue-minimisations  :  3362
 total energy-change (2. order) :-0.2150818E-01  (-0.2150157E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694943 magnetization       0.0002883

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.182336022169E+04  energy without entropy=  -0.182336022169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0158: real time      1.0205
    EDDIAG:  cpu time      0.6519: real time      0.6574
  RMM-DIIS:  cpu time      3.4268: real time      3.4569
    ORTHCH:  cpu time      0.1366: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1476: real time      0.1486
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5300: real time      5.5740

 eigenvalue-minimisations  :  3503
 total energy-change (2. order) :-0.6944851E-02  (-0.6735760E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697387 magnetization       0.0001818

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  0.6897  0.6897

  free energy =  -0.182336716654E+04  energy without entropy=  -0.182336716654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1506
    SETDIJ:  cpu time      1.0146: real time      1.0194
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.9054: real time      2.9327
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1468: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9973: real time      5.0381

 eigenvalue-minimisations  :  2878
 total energy-change (2. order) :-0.5720330E-03  (-0.5497343E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710216 magnetization       0.0001038

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9298
  1.4158  0.7144  0.6593

  free energy =  -0.182336773857E+04  energy without entropy=  -0.182336773857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0148: real time      1.0194
    EDDIAG:  cpu time      0.6520: real time      0.6578
  RMM-DIIS:  cpu time      2.5098: real time      2.5309
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4625: real time      4.4964

 eigenvalue-minimisations  :  2401
 total energy-change (2. order) :-0.8184922E-04  (-0.7842741E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710216 magnetization       0.0001038

  free energy =  -0.182336782042E+04  energy without entropy=  -0.182336782042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.450   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.8106: real time      1.8246
    FORCOR:  cpu time      1.1929: real time      1.1987
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782042 eV

  energy  without entropy=    -1823.36782042  energy(sigma->0) =    -1823.36782042
 
 d Force =-0.1193128E-05[-0.127E-05,-0.112E-05]  d Energy = 0.1224257E-04-0.134E-04
 d Force = 0.9415059E-04[ 0.937E-04, 0.946E-04]  d Ewald  = 0.9415101E-04-0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2105: real time      1.2165


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003078    0.001521
  FORCE total and by dimension    0.026342    0.002657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.801 BETA=-0.806
    WAVPRE:  cpu time      0.4290: real time      0.4910
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135689.86 KBytes
  max/ min on nodes  :       7004.30       4275.42

    ORTHCH:  cpu time      0.6358: real time      0.6410
     LOOP+:  cpu time     33.1479: real time     33.4702


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1484
    SETDIJ:  cpu time      1.0177: real time      1.0224
     EDDAV:  cpu time      5.7727: real time      5.8179
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1531: real time      0.1540
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      7.0975: real time      7.1499

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.1618036E-01  (-0.3113424E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6732252 magnetization       0.0037857

  free energy =  -0.182335155821E+04  energy without entropy=  -0.182335155821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1721: real time      0.1733
    SETDIJ:  cpu time      1.0152: real time      1.0198
    EDDIAG:  cpu time      0.6543: real time      0.6598
  RMM-DIIS:  cpu time      3.2426: real time      3.2696
    ORTHCH:  cpu time      0.1405: real time      0.1416
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1477: real time      0.1487
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3764: real time      5.4169

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) :-0.1279668E-01  (-0.1281068E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711531 magnetization       0.0019399

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.182336435489E+04  energy without entropy=  -0.182336435489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1589: real time      0.1609
    SETDIJ:  cpu time      1.0144: real time      1.0189
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      3.3556: real time      3.3898
    ORTHCH:  cpu time      0.1504: real time      0.1526
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0024: real time      0.0114
    --------------------------------------------
      LOOP:  cpu time      5.4667: real time      5.5251

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.3092307E-02  (-0.2897707E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704236 magnetization       0.0005416

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7128
  0.7128  0.7128

  free energy =  -0.182336744719E+04  energy without entropy=  -0.182336744719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0139: real time      1.0187
    EDDIAG:  cpu time      0.6424: real time      0.6481
  RMM-DIIS:  cpu time      2.7432: real time      2.7667
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8347: real time      4.8717

 eigenvalue-minimisations  :  2705
 total energy-change (2. order) :-0.3086669E-03  (-0.2741438E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712180 magnetization       0.0002299

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9850
  1.5910  0.7283  0.6358

  free energy =  -0.182336775586E+04  energy without entropy=  -0.182336775586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0122: real time      1.0183
    EDDIAG:  cpu time      0.6369: real time      0.6424
  RMM-DIIS:  cpu time      2.4347: real time      2.4563
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3691: real time      4.4046

 eigenvalue-minimisations  :  2265
 total energy-change (2. order) :-0.6322646E-04  (-0.6180883E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712180 magnetization       0.0002299

  free energy =  -0.182336781909E+04  energy without entropy=  -0.182336781909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1432
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7297: real time      1.7429
    FORCOR:  cpu time      1.1929: real time      1.2005
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781909 eV

  energy  without entropy=    -1823.36781909  energy(sigma->0) =    -1823.36781909
 
 d Force =-0.1208029E-05[-0.127E-05,-0.114E-05]  d Energy =-0.1334593E-05 0.127E-06
 d Force = 0.5442637E-04[ 0.540E-04, 0.549E-04]  d Ewald  = 0.5442624E-04 0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.1935: real time      2.2082


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003215    0.001549
  FORCE total and by dimension    0.026836    0.002821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.951
    WAVPRE:  cpu time      0.4447: real time      0.5011
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135688.98 KBytes
  max/ min on nodes  :       7004.23       4275.42

    ORTHCH:  cpu time      0.6897: real time      0.6956
     LOOP+:  cpu time     33.7153: real time     34.0478


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1520
    SETDIJ:  cpu time      1.0194: real time      1.0241
     EDDAV:  cpu time      5.3645: real time      5.4099
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6846: real time      6.7369

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1743480E-02  (-0.8956053E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719817 magnetization       0.0000555

  free energy =  -0.182336601238E+04  energy without entropy=  -0.182336601238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6507: real time      0.6562
  RMM-DIIS:  cpu time      3.0478: real time      3.0737
    ORTHCH:  cpu time      0.1423: real time      0.1437
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1465: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1530: real time      5.1924

 eigenvalue-minimisations  :  3085
 total energy-change (2. order) :-0.1373691E-02  (-0.1372744E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712164 magnetization       0.0000977

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366

  free energy =  -0.182336738607E+04  energy without entropy=  -0.182336738607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0166: real time      1.0211
    EDDIAG:  cpu time      0.7296: real time      0.7363
  RMM-DIIS:  cpu time      3.0474: real time      3.0732
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2273: real time      5.2675

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.4096910E-03  (-0.3989697E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710174 magnetization       0.0000610

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  0.6197  0.6197

  free energy =  -0.182336779576E+04  energy without entropy=  -0.182336779576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6396: real time      0.6450
  RMM-DIIS:  cpu time      2.1999: real time      2.2189
    ORTHCH:  cpu time      0.1366: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1386: real time      4.1700

 eigenvalue-minimisations  :  2019
 total energy-change (2. order) :-0.3023135E-04  (-0.2830377E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710174 magnetization       0.0000610

  free energy =  -0.182336782599E+04  energy without entropy=  -0.182336782599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7450: real time      1.7587
    FORCOR:  cpu time      1.1927: real time      1.1984
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782599 eV

  energy  without entropy=    -1823.36782599  energy(sigma->0) =    -1823.36782599
 
 d Force =-0.1195146E-05[-0.125E-05,-0.114E-05]  d Energy = 0.6907037E-05-0.810E-05
 d Force = 0.1540308E-04[ 0.150E-04, 0.159E-04]  d Ewald  = 0.1540333E-04-0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003381    0.001573
  FORCE total and by dimension    0.027241    0.002991
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367786 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.947
    WAVPRE:  cpu time      0.4376: real time      0.4992
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135687.73 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6376: real time      0.6427
     LOOP+:  cpu time     26.7300: real time     27.0029


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0184: real time      1.0231
     EDDAV:  cpu time      5.7731: real time      5.8264
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1512: real time      0.1521
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.0951: real time      7.1556

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) : 0.1385222E-01  (-0.1137881E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6723858 magnetization      -0.0010379

  free energy =  -0.182335394354E+04  energy without entropy=  -0.182335394354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1797: real time      0.1812
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6568: real time      0.6623
  RMM-DIIS:  cpu time      3.0553: real time      3.0813
    ORTHCH:  cpu time      0.1401: real time      0.1411
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1964: real time      5.2362

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.1060619E-01  (-0.1060636E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711176 magnetization      -0.0009190

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5130
  0.5130

  free energy =  -0.182336454973E+04  energy without entropy=  -0.182336454973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1612: real time      0.1651
    SETDIJ:  cpu time      1.0133: real time      1.0189
    EDDIAG:  cpu time      0.6383: real time      0.6440
  RMM-DIIS:  cpu time      3.3266: real time      3.3559
    ORTHCH:  cpu time      0.1395: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4296: real time      5.4763

 eigenvalue-minimisations  :  3212
 total energy-change (2. order) :-0.3032606E-02  (-0.2962600E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703974 magnetization      -0.0003179

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5324
  0.5324  0.5324

  free energy =  -0.182336758234E+04  energy without entropy=  -0.182336758234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6439: real time      0.6494
  RMM-DIIS:  cpu time      2.5483: real time      2.5700
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6405: real time      4.6761

 eigenvalue-minimisations  :  2394
 total energy-change (2. order) :-0.2014313E-03  (-0.1921600E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708759 magnetization      -0.0002559

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.7170  0.7170  0.4918

  free energy =  -0.182336778377E+04  energy without entropy=  -0.182336778377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0137: real time      1.0190
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      2.3317: real time      2.3792
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2725: real time      4.3330

 eigenvalue-minimisations  :  1982
 total energy-change (2. order) :-0.4247992E-04  (-0.4176626E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708759 magnetization      -0.0002559

  free energy =  -0.182336782625E+04  energy without entropy=  -0.182336782625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7206: real time      1.7338
    FORCOR:  cpu time      1.1940: real time      1.2005
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782625 eV

  energy  without entropy=    -1823.36782625  energy(sigma->0) =    -1823.36782625
 
 d Force =-0.1191560E-05[-0.127E-05,-0.112E-05]  d Energy = 0.2570305E-06-0.145E-05
 d Force =-0.2318088E-04[-0.236E-04,-0.227E-04]  d Ewald  =-0.2318122E-04 0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003489    0.001605
  FORCE total and by dimension    0.027798    0.003136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367787 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.947
    WAVPRE:  cpu time      0.4343: real time      0.5045
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.17 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6302: real time      0.6352
     LOOP+:  cpu time     32.1435: real time     32.4984


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0150: real time      1.0202
     EDDAV:  cpu time      7.4815: real time      7.5408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1492: real time      0.1502
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.7979: real time      8.8650

 eigenvalue-minimisations  :  4860
 total energy-change (2. order) : 0.3853348E+00  (-0.2572618E+00)
 number of electron    1199.9999729 magnetization       0.0000001
 augmentation part      -31.6537811 magnetization       0.0172964

  free energy =  -0.182298244902E+04  energy without entropy=  -0.182298244902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6505: real time      0.6561
  RMM-DIIS:  cpu time      3.2912: real time      3.3191
    ORTHCH:  cpu time      0.1673: real time      0.1710
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1671: real time      0.1691
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4429: real time      5.4885

 eigenvalue-minimisations  :  3391
 total energy-change (2. order) :-0.2959027E+00  (-0.2959606E+00)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6622963 magnetization       0.0055879

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4805
  0.4805

  free energy =  -0.182327835172E+04  energy without entropy=  -0.182327835172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0145: real time      1.0197
    EDDIAG:  cpu time      0.6455: real time      0.6509
  RMM-DIIS:  cpu time      3.4620: real time      3.4914
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1475: real time      0.1485
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5574: real time      5.6005

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.8493495E-01  (-0.7566086E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6668561 magnetization       0.0008755

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962  0.5962

  free energy =  -0.182336328667E+04  energy without entropy=  -0.182336328667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6388: real time      0.6443
  RMM-DIIS:  cpu time      3.0837: real time      3.1173
    ORTHCH:  cpu time      0.1293: real time      0.1463
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1662: real time      5.2295

 eigenvalue-minimisations  :  3083
 total energy-change (2. order) :-0.3731910E-02  (-0.3480278E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693864 magnetization      -0.0000631

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.7026  0.7026  0.4759

  free energy =  -0.182336701858E+04  energy without entropy=  -0.182336701858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1500
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6430: real time      0.6486
  RMM-DIIS:  cpu time      2.8113: real time      2.8352
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1492: real time      0.1509
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9077: real time      4.9461

 eigenvalue-minimisations  :  2804
 total energy-change (2. order) :-0.7019025E-03  (-0.6705968E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703951 magnetization      -0.0003363

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.8251  0.8251  0.4852  0.4852

  free energy =  -0.182336772048E+04  energy without entropy=  -0.182336772048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.7848: real time      0.7907
  RMM-DIIS:  cpu time      2.4392: real time      2.4596
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5236: real time      4.5572

 eigenvalue-minimisations  :  2265
 total energy-change (2. order) :-0.8167494E-04  (-0.7280518E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703951 magnetization      -0.0003363

  free energy =  -0.182336780215E+04  energy without entropy=  -0.182336780215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.450   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1428: real time      0.1437
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7262: real time      1.7401
    FORCOR:  cpu time      1.1938: real time      1.1998
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780215 eV

  energy  without entropy=    -1823.36780215  energy(sigma->0) =    -1823.36780215
 
 d Force =-0.1180785E-05[-0.123E-05,-0.113E-05]  d Energy =-0.2409657E-04 0.229E-04
 d Force =-0.6332412E-04[-0.638E-04,-0.629E-04]  d Ewald  =-0.6332350E-04-0.626E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003688    0.001669
  FORCE total and by dimension    0.028901    0.003338
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.971
    WAVPRE:  cpu time      0.4331: real time      0.4907
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135687.11 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6324: real time      0.6376
     LOOP+:  cpu time     39.9342: real time     40.3274


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1469
    SETDIJ:  cpu time      1.0174: real time      1.0227
     EDDAV:  cpu time      5.4458: real time      5.4913
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0049: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      6.7629: real time      6.8161

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.2141908E-01  (-0.2015725E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6708072 magnetization       0.0011715

  free energy =  -0.182334630140E+04  energy without entropy=  -0.182334630140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0150: real time      1.0202
    EDDIAG:  cpu time      0.6523: real time      0.6577
  RMM-DIIS:  cpu time      3.2807: real time      3.3087
    ORTHCH:  cpu time      0.2676: real time      0.2695
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5150: real time      5.5577

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1638374E-01  (-0.1636699E-01)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6702453 magnetization       0.0014477

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6642
  0.6642

  free energy =  -0.182336268514E+04  energy without entropy=  -0.182336268514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      1.0036: real time      1.0107
  RMM-DIIS:  cpu time      3.4850: real time      3.5164
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9361: real time      5.9830

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.4614196E-02  (-0.4397331E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701451 magnetization       0.0006845

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0461
  1.4592  0.6329

  free energy =  -0.182336729933E+04  energy without entropy=  -0.182336729933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1619
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6437: real time      0.6491
  RMM-DIIS:  cpu time      3.0350: real time      3.0604
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1502: real time      0.1514
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1425: real time      5.1843

 eigenvalue-minimisations  :  2938
 total energy-change (2. order) :-0.4239272E-03  (-0.3923962E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6721431 magnetization       0.0002062

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1568
  2.1855  0.6722  0.6125

  free energy =  -0.182336772326E+04  energy without entropy=  -0.182336772326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6436: real time      0.6493
  RMM-DIIS:  cpu time      2.5883: real time      2.6099
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5312: real time      4.5656

 eigenvalue-minimisations  :  2483
 total energy-change (2. order) :-0.8591411E-04  (-0.7857082E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6721431 magnetization       0.0002062

  free energy =  -0.182336780917E+04  energy without entropy=  -0.182336780917E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1407: real time      0.1416
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7292: real time      1.7429
    FORCOR:  cpu time      1.1951: real time      1.2016
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780917 eV

  energy  without entropy=    -1823.36780917  energy(sigma->0) =    -1823.36780917
 
 d Force =-0.1151856E-05[-0.123E-05,-0.107E-05]  d Energy = 0.7019655E-05-0.817E-05
 d Force =-0.1004801E-03[-0.101E-03,-0.100E-03]  d Ewald  =-0.1004809E-03 0.800E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003761    0.001654
  FORCE total and by dimension    0.028647    0.003456
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.750 BETA=-0.757
    WAVPRE:  cpu time      0.4362: real time      0.4928
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135687.17 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6928: real time      0.7005
     LOOP+:  cpu time     33.4539: real time     33.7787


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      1.0218: real time      1.0270
     EDDAV:  cpu time      8.8306: real time      8.9102
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1480: real time      0.1490
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time     10.1536: real time     10.2409

 eigenvalue-minimisations  :  6054
 total energy-change (2. order) : 0.2127673E+00  (-0.6716207E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6528732 magnetization       0.0223289

  free energy =  -0.182315495598E+04  energy without entropy=  -0.182315495598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6511: real time      0.6566
  RMM-DIIS:  cpu time      3.3508: real time      3.3790
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4517: real time      5.4934

 eigenvalue-minimisations  :  3449
 total energy-change (2. order) :-0.1664172E+00  (-0.1664531E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6636818 magnetization       0.0103168

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5484
  0.5484

  free energy =  -0.182332137317E+04  energy without entropy=  -0.182332137317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6986: real time      0.7043
  RMM-DIIS:  cpu time      3.8501: real time      3.8831
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.0001: real time      6.0471

 eigenvalue-minimisations  :  3836
 total energy-change (2. order) :-0.4321727E-01  (-0.3944909E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690409 magnetization       0.0031279

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6739
  0.6739  0.6739

  free energy =  -0.182336459043E+04  energy without entropy=  -0.182336459043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1718: real time      0.1731
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6458: real time      0.6511
  RMM-DIIS:  cpu time      3.4393: real time      3.4688
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.5606: real time      5.6037

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.2608866E-02  (-0.2286218E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705752 magnetization       0.0012636

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  0.8934  0.8934  0.6101

  free energy =  -0.182336719930E+04  energy without entropy=  -0.182336719930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1611: real time      0.1632
    SETDIJ:  cpu time      1.0154: real time      1.0204
    EDDIAG:  cpu time      0.6384: real time      0.6439
  RMM-DIIS:  cpu time      3.0785: real time      3.1082
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.1809: real time      5.2252

 eigenvalue-minimisations  :  3031
 total energy-change (2. order) :-0.5337843E-03  (-0.5093264E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714397 magnetization       0.0005522

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9558
  1.2275  1.2275  0.7194  0.6489

  free energy =  -0.182336773308E+04  energy without entropy=  -0.182336773308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1502
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6433: real time      0.6487
  RMM-DIIS:  cpu time      2.4733: real time      2.4946
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4176: real time      4.4516

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) :-0.7486061E-04  (-0.6757952E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714397 magnetization       0.0005522

  free energy =  -0.182336780795E+04  energy without entropy=  -0.182336780795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000   0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1422
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7430: real time      1.7626
    FORCOR:  cpu time      1.1924: real time      1.1989
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780795 eV

  energy  without entropy=    -1823.36780795  energy(sigma->0) =    -1823.36780795
 
 d Force =-0.1136789E-05[-0.119E-05,-0.109E-05]  d Energy =-0.1228182E-05 0.914E-07
 d Force =-0.1379176E-03[-0.138E-03,-0.137E-03]  d Ewald  =-0.1379172E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2171


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003886    0.001674
  FORCE total and by dimension    0.029001    0.003588
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.969
    WAVPRE:  cpu time      0.4346: real time      0.4981
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135687.30 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6325: real time      0.6375
     LOOP+:  cpu time     42.2828: real time     42.6978


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0194: real time      1.0245
     EDDAV:  cpu time      7.5194: real time      7.5810
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1490: real time      0.1499
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.8409: real time      8.9100

 eigenvalue-minimisations  :  4962
 total energy-change (2. order) : 0.3037312E+00  (-0.3416258E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6620420 magnetization      -0.0063988

  free energy =  -0.182306400190E+04  energy without entropy=  -0.182306400190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1723
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6614: real time      0.6669
  RMM-DIIS:  cpu time      3.3406: real time      3.3700
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4557: real time      5.5175

 eigenvalue-minimisations  :  3452
 total energy-change (2. order) :-0.2462382E+00  (-0.2462512E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6666858 magnetization       0.0055281

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4735
  0.4735

  free energy =  -0.182331024012E+04  energy without entropy=  -0.182331024012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0156: real time      1.0205
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      3.4668: real time      3.4973
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1470: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5586: real time      5.6027

 eigenvalue-minimisations  :  3497
 total energy-change (2. order) :-0.5019553E-01  (-0.4082872E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6660609 magnetization       0.0047487

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5272
  0.5272  0.5272

  free energy =  -0.182336043565E+04  energy without entropy=  -0.182336043565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      3.0816: real time      3.1083
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1699: real time      5.2103

 eigenvalue-minimisations  :  3116
 total energy-change (2. order) :-0.6387879E-02  (-0.5831666E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6671485 magnetization       0.0031977

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5727
  0.6419  0.6419  0.4341

  free energy =  -0.182336682353E+04  energy without entropy=  -0.182336682353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1503
    SETDIJ:  cpu time      1.0083: real time      1.0224
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      2.8176: real time      2.8418
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.9050: real time      4.9521

 eigenvalue-minimisations  :  2809
 total energy-change (2. order) :-0.8044281E-03  (-0.7754881E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6685402 magnetization       0.0022165

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7202
  0.9424  0.9424  0.4981  0.4981

  free energy =  -0.182336762796E+04  energy without entropy=  -0.182336762796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6416: real time      0.6469
  RMM-DIIS:  cpu time      2.5395: real time      2.5617
    ORTHCH:  cpu time      0.1919: real time      0.1932
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.5336: real time      4.5686

 eigenvalue-minimisations  :  2495
 total energy-change (2. order) :-0.1555252E-03  (-0.1485956E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6685402 magnetization       0.0022165

  free energy =  -0.182336778348E+04  energy without entropy=  -0.182336778348E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.003  -0.000   0.002
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0743: real time      0.0746
    FORNL :  cpu time      1.7946: real time      1.8086
    FORCOR:  cpu time      1.1944: real time      1.2004
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778348 eV

  energy  without entropy=    -1823.36778348  energy(sigma->0) =    -1823.36778348
 
 d Force =-0.1074445E-05[-0.111E-05,-0.104E-05]  d Energy =-0.2446489E-04 0.234E-04
 d Force =-0.1744384E-03[-0.175E-03,-0.174E-03]  d Ewald  =-0.1744385E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004042    0.001708
  FORCE total and by dimension    0.029578    0.003723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.929 BETA=-0.931
    WAVPRE:  cpu time      0.4369: real time      0.4973
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135687.92 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6457: real time      0.6509
     LOOP+:  cpu time     40.0740: real time     40.4695


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0176: real time      1.0227
     EDDAV:  cpu time      6.3665: real time      6.4199
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1492: real time      0.1500
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      7.6874: real time      7.7484

 eigenvalue-minimisations  :  4098
 total energy-change (2. order) : 0.2010610E-01  (-0.1454475E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710010 magnetization       0.0016030

  free energy =  -0.182334752186E+04  energy without entropy=  -0.182334752186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1762
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6513: real time      0.6567
  RMM-DIIS:  cpu time      3.3694: real time      3.3978
    ORTHCH:  cpu time      0.1436: real time      0.1449
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4854: real time      5.5444

 eigenvalue-minimisations  :  3446
 total energy-change (2. order) :-0.1584849E-01  (-0.1584359E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705867 magnetization       0.0003032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6066
  0.6066

  free energy =  -0.182336337034E+04  energy without entropy=  -0.182336337034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6462: real time      0.6517
  RMM-DIIS:  cpu time      3.5819: real time      3.6180
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6785: real time      5.7283

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.4048941E-02  (-0.3847260E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706374 magnetization       0.0002575

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843  0.6843

  free energy =  -0.182336741929E+04  energy without entropy=  -0.182336741929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      2.8048: real time      2.8284
    ORTHCH:  cpu time      0.1427: real time      0.1438
       DOS:  cpu time      0.0006: real time      0.0487
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9041: real time      4.9899

 eigenvalue-minimisations  :  2815
 total energy-change (2. order) :-0.3231881E-03  (-0.2924215E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714060 magnetization       0.0001555

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9118
  1.3121  0.7902  0.6330

  free energy =  -0.182336774247E+04  energy without entropy=  -0.182336774247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1593
    SETDIJ:  cpu time      1.0154: real time      1.0205
    EDDIAG:  cpu time      0.6423: real time      0.6477
  RMM-DIIS:  cpu time      2.4558: real time      2.4766
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4096: real time      4.4431

 eigenvalue-minimisations  :  2325
 total energy-change (2. order) :-0.6827245E-04  (-0.6561500E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714060 magnetization       0.0001555

  free energy =  -0.182336781075E+04  energy without entropy=  -0.182336781075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.7364: real time      1.7508
    FORCOR:  cpu time      1.1935: real time      1.1991
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781075 eV

  energy  without entropy=    -1823.36781075  energy(sigma->0) =    -1823.36781075
 
 d Force =-0.1024334E-05[-0.110E-05,-0.952E-06]  d Energy = 0.2726562E-04-0.283E-04
 d Force =-0.2115341E-03[-0.212E-03,-0.211E-03]  d Ewald  =-0.2115343E-03 0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004049    0.001715
  FORCE total and by dimension    0.029711    0.003840
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.84E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.849 BETA=-0.856
    WAVPRE:  cpu time      0.4399: real time      0.5046
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135688.55 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6365: real time      0.6417
     LOOP+:  cpu time     33.6955: real time     34.0883


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0197: real time      1.0245
     EDDAV:  cpu time      5.2002: real time      5.2420
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5165: real time      6.5657

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.8927405E-02  (-0.1623381E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6737428 magnetization      -0.0012774

  free energy =  -0.182335881507E+04  energy without entropy=  -0.182335881507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1510
    SETDIJ:  cpu time      1.0152: real time      1.0197
    EDDIAG:  cpu time      0.6498: real time      0.6551
  RMM-DIIS:  cpu time      3.3396: real time      3.3930
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4421: real time      5.5084

 eigenvalue-minimisations  :  3423
 total energy-change (2. order) :-0.7345281E-02  (-0.7345045E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706470 magnetization      -0.0001431

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637

  free energy =  -0.182336616035E+04  energy without entropy=  -0.182336616035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6480: real time      0.6535
  RMM-DIIS:  cpu time      3.3802: real time      3.4093
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.4744: real time      5.5169

 eigenvalue-minimisations  :  3402
 total energy-change (2. order) :-0.1446037E-02  (-0.1315164E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704988 magnetization      -0.0000034

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  0.7692  0.7692

  free energy =  -0.182336760639E+04  energy without entropy=  -0.182336760639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0152: real time      1.0198
    EDDIAG:  cpu time      0.6419: real time      0.6472
  RMM-DIIS:  cpu time      2.6536: real time      2.6757
    ORTHCH:  cpu time      0.1567: real time      0.1578
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6164: real time      4.6507

 eigenvalue-minimisations  :  2469
 total energy-change (2. order) :-0.1723340E-03  (-0.1466018E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704988 magnetization      -0.0000034

  free energy =  -0.182336777872E+04  energy without entropy=  -0.182336777872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1437
    FORLOC:  cpu time      0.0508: real time      0.0536
    FORNL :  cpu time      1.6975: real time      1.7378
    FORCOR:  cpu time      1.1944: real time      1.2001
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777872 eV

  energy  without entropy=    -1823.36777872  energy(sigma->0) =    -1823.36777872
 
 d Force =-0.1009586E-05[-0.108E-05,-0.943E-06]  d Energy =-0.3202518E-04 0.310E-04
 d Force =-0.2443112E-03[-0.245E-03,-0.244E-03]  d Ewald  =-0.2443108E-03-0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2184: real time      1.2248


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004143    0.001735
  FORCE total and by dimension    0.030048    0.004003
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367779  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.81E-06

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.964
    WAVPRE:  cpu time     12.5270: real time     12.9249
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135689.30 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6338: real time      0.6389
     LOOP+:  cpu time     39.6288: real time     40.3107


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1508
    SETDIJ:  cpu time      1.0227: real time      1.0278
     EDDAV:  cpu time      8.3393: real time      8.4097
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1517: real time      0.1525
    MIXING:  cpu time      0.0106: real time      0.0107
    --------------------------------------------
      LOOP:  cpu time      9.6747: real time      9.7527

 eigenvalue-minimisations  :  4686
 total energy-change (2. order) : 0.1484124E+01  (-0.8054184E+01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.5971027 magnetization       0.0745154

  free energy =  -0.182188348247E+04  energy without entropy=  -0.182188348247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1885: real time      0.1898
    SETDIJ:  cpu time      1.0167: real time      1.0214
    EDDIAG:  cpu time      0.6606: real time      0.6660
  RMM-DIIS:  cpu time      3.3254: real time      3.3532
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4792: real time      5.5205

 eigenvalue-minimisations  :  3401
 total energy-change (2. order) :-0.1119499E+01  (-0.1119702E+01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6515430 magnetization       0.0407745

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4763
  0.4763

  free energy =  -0.182300298111E+04  energy without entropy=  -0.182300298111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1607: real time      0.1972
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6444: real time      0.6497
  RMM-DIIS:  cpu time      3.5853: real time      3.6159
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6923: real time      5.7718

 eigenvalue-minimisations  :  3668
 total energy-change (2. order) :-0.3451535E+00  (-0.3451541E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6809702 magnetization       0.0140798

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5644
  0.5644  0.5644

  free energy =  -0.182334813458E+04  energy without entropy=  -0.182334813458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0150: real time      1.0202
    EDDIAG:  cpu time      0.7273: real time      0.7337
  RMM-DIIS:  cpu time      3.3182: real time      3.3470
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4939: real time      5.5376

 eigenvalue-minimisations  :  3402
 total energy-change (2. order) :-0.1579435E-01  (-0.2075291E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6785788 magnetization       0.0076506

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6950  0.6950  0.4609

  free energy =  -0.182336392893E+04  energy without entropy=  -0.182336392893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6395: real time      0.6451
  RMM-DIIS:  cpu time      3.1395: real time      3.1660
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1488: real time      0.1498
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2304: real time      5.2707

 eigenvalue-minimisations  :  3081
 total energy-change (2. order) :-0.3393134E-02  (-0.3325946E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6761507 magnetization       0.0050055

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.8279  0.8279  0.4756  0.4756

  free energy =  -0.182336732207E+04  energy without entropy=  -0.182336732207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      2.7916: real time      2.8153
    ORTHCH:  cpu time      0.1367: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8799: real time      4.9172

 eigenvalue-minimisations  :  2771
 total energy-change (2. order) :-0.3686257E-03  (-0.3390573E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6752362 magnetization       0.0037921

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.9771  0.9771  0.5305  0.5305  0.4456

  free energy =  -0.182336769069E+04  energy without entropy=  -0.182336769069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1515
    SETDIJ:  cpu time      1.0105: real time      1.0277
    EDDIAG:  cpu time      0.6433: real time      0.6489
  RMM-DIIS:  cpu time      2.5479: real time      2.5697
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4901: real time      4.5370

 eigenvalue-minimisations  :  2447
 total energy-change (2. order) :-0.8336554E-04  (-0.6999383E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6752362 magnetization       0.0037921

  free energy =  -0.182336777406E+04  energy without entropy=  -0.182336777406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.450   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.450   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.450   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.650 575.499  56.093 968.241



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001   0.002  -0.000   0.001
 
    CHARGE:  cpu time      0.1404: real time      0.1413
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7898: real time      1.8052
    FORCOR:  cpu time      1.1955: real time      1.2016
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777406 eV

  energy  without entropy=    -1823.36777406  energy(sigma->0) =    -1823.36777406
 
 d Force =-0.9690568E-06[-0.102E-05,-0.918E-06]  d Energy =-0.4662208E-05 0.369E-05
 d Force =-0.2736446E-03[-0.274E-03,-0.273E-03]  d Ewald  =-0.2736443E-03-0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004534    0.001819
  FORCE total and by dimension    0.031508    0.004413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367774  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.78E-06

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.953
    WAVPRE:  cpu time      0.4334: real time      0.4922
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135689.55 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6346: real time      0.6396
     LOOP+:  cpu time     46.5066: real time     46.9877


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0187: real time      1.0237
     EDDAV:  cpu time      9.4053: real time      9.4833
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time     10.7222: real time     10.8076

 eigenvalue-minimisations  :  6636
 total energy-change (2. order) : 0.1845621E+00  (-0.2527913E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693234 magnetization       0.0138946

  free energy =  -0.182318312859E+04  energy without entropy=  -0.182318312859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1505
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6492: real time      0.6547
  RMM-DIIS:  cpu time      3.4474: real time      3.4774
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5452: real time      5.5890

 eigenvalue-minimisations  :  3495
 total energy-change (2. order) :-0.1501348E+00  (-0.1502349E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6679078 magnetization       0.0062348

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  0.6086

  free energy =  -0.182333326342E+04  energy without entropy=  -0.182333326342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1592: real time      0.1616
    SETDIJ:  cpu time      1.0156: real time      1.0206
    EDDIAG:  cpu time      0.6449: real time      0.6504
  RMM-DIIS:  cpu time      3.5947: real time      3.6285
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7022: real time      5.7511

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.3009466E-01  (-0.2693517E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6668844 magnetization       0.0028160

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  0.7614  0.7614

  free energy =  -0.182336335808E+04  energy without entropy=  -0.182336335808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6656: real time      0.6711
  RMM-DIIS:  cpu time      3.6312: real time      3.6629
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7441: real time      5.7894

 eigenvalue-minimisations  :  3709
 total energy-change (2. order) :-0.3860492E-02  (-0.3609633E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697747 magnetization       0.0009314

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9622
  1.4592  0.7770  0.6505

  free energy =  -0.182336721857E+04  energy without entropy=  -0.182336721857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1753: real time      0.1765
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      3.2082: real time      3.2353
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3316: real time      5.3725

 eigenvalue-minimisations  :  3153
 total energy-change (2. order) :-0.5095751E-03  (-0.4895173E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6725783 magnetization       0.0000877

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0829
  2.1067  0.8127  0.8127  0.5995

  free energy =  -0.182336772815E+04  energy without entropy=  -0.182336772815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1673: real time      0.1712
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      2.5274: real time      2.5495
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4879: real time      4.5254

 eigenvalue-minimisations  :  2449
 total energy-change (2. order) :-0.7671555E-04  (-0.6979524E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6725783 magnetization       0.0000877

  free energy =  -0.182336780486E+04  energy without entropy=  -0.182336780486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7303: real time      1.7442
    FORCOR:  cpu time      1.1920: real time      1.1979
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780486 eV

  energy  without entropy=    -1823.36780486  energy(sigma->0) =    -1823.36780486
 
 d Force =-0.8881968E-06[-0.951E-06,-0.825E-06]  d Energy = 0.3080424E-04-0.317E-04
 d Force =-0.2993864E-03[-0.300E-03,-0.299E-03]  d Ewald  =-0.2993867E-03 0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004283    0.001759
  FORCE total and by dimension    0.030466    0.004184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.75E-06

 Prediction of Wavefunctions ALPHA= 1.605 BETA=-0.615
    WAVPRE:  cpu time      0.4426: real time      0.4932
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135689.86 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6334: real time      0.6388
     LOOP+:  cpu time     43.0457: real time     43.4364


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1503
    SETDIJ:  cpu time      1.0178: real time      1.0231
     EDDAV:  cpu time      6.2399: real time      6.2919
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1488: real time      0.1496
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.5592: real time      7.6189

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.4615716E-01  (-0.4937301E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6735206 magnetization       0.0003745

  free energy =  -0.182332157099E+04  energy without entropy=  -0.182332157099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1478
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.7152: real time      0.7209
  RMM-DIIS:  cpu time      3.4771: real time      3.5066
    ORTHCH:  cpu time      0.1397: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6413: real time      5.6849

 eigenvalue-minimisations  :  3497
 total energy-change (2. order) :-0.3505950E-01  (-0.3502564E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6679689 magnetization       0.0043148

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514

  free energy =  -0.182335663049E+04  energy without entropy=  -0.182335663049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0160: real time      1.0211
    EDDIAG:  cpu time      0.6572: real time      0.6626
  RMM-DIIS:  cpu time      3.5879: real time      3.6187
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6953: real time      5.7398

 eigenvalue-minimisations  :  3675
 total energy-change (2. order) :-0.1014673E-01  (-0.9747772E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6666237 magnetization       0.0020559

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  0.9123  0.6606

  free energy =  -0.182336677722E+04  energy without entropy=  -0.182336677722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0146: real time      1.0195
    EDDIAG:  cpu time      0.6390: real time      0.6446
  RMM-DIIS:  cpu time      3.0910: real time      3.1197
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1790: real time      5.2215

 eigenvalue-minimisations  :  3135
 total energy-change (2. order) :-0.8789077E-03  (-0.8503828E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709688 magnetization       0.0007255

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1152
  2.0473  0.6575  0.6409

  free energy =  -0.182336765613E+04  energy without entropy=  -0.182336765613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6448: real time      0.6503
  RMM-DIIS:  cpu time      2.7065: real time      2.7296
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6514: real time      4.6873

 eigenvalue-minimisations  :  2684
 total energy-change (2. order) :-0.1433728E-03  (-0.1448707E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709688 magnetization       0.0007255

  free energy =  -0.182336779950E+04  energy without entropy=  -0.182336779950E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.450   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.500  56.093 968.241



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.8104: real time      1.8321
    FORCOR:  cpu time      1.7373: real time      1.7456
    FORHAR:  cpu time      0.0629: real time      0.0632
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779950 eV

  energy  without entropy=    -1823.36779950  energy(sigma->0) =    -1823.36779950
 
 d Force =-0.8404691E-06[-0.890E-06,-0.791E-06]  d Energy =-0.5360525E-05 0.452E-05
 d Force =-0.3232177E-03[-0.324E-03,-0.323E-03]  d Ewald  =-0.3232178E-03 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2116: real time      1.2186


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004406    0.001774
  FORCE total and by dimension    0.030723    0.004289
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.73E-06

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.976
    WAVPRE:  cpu time      0.5652: real time      0.6139
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135690.11 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6335: real time      0.6389
     LOOP+:  cpu time     34.9908: real time     35.3380


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1481
    SETDIJ:  cpu time      1.0173: real time      1.0226
     EDDAV:  cpu time      7.8590: real time      7.9212
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      9.1745: real time      9.2445

 eigenvalue-minimisations  :  5100
 total energy-change (2. order) : 0.5142462E-01  (-0.2128088E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6732433 magnetization       0.0059410

  free energy =  -0.182331623151E+04  energy without entropy=  -0.182331623151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1839: real time      0.1854
    SETDIJ:  cpu time      1.0159: real time      1.0209
    EDDIAG:  cpu time      0.6515: real time      0.6569
  RMM-DIIS:  cpu time      3.3959: real time      3.4253
    ORTHCH:  cpu time      0.1414: real time      0.1429
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5382: real time      5.5821

 eigenvalue-minimisations  :  3494
 total energy-change (2. order) :-0.4147890E-01  (-0.4151076E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708294 magnetization       0.0015015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5836
  0.5836

  free energy =  -0.182335771040E+04  energy without entropy=  -0.182335771040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1597: real time      0.1654
    SETDIJ:  cpu time      1.0140: real time      1.0186
    EDDIAG:  cpu time      0.7030: real time      0.7096
  RMM-DIIS:  cpu time      3.6529: real time      3.6848
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.8143: real time      5.8649

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.8944480E-02  (-0.8339512E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696834 magnetization       0.0002511

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514  0.6514

  free energy =  -0.182336665488E+04  energy without entropy=  -0.182336665488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0144: real time      1.0189
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      3.1861: real time      3.2148
    ORTHCH:  cpu time      0.1469: real time      0.1482
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1490: real time      0.1500
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2894: real time      5.3317

 eigenvalue-minimisations  :  3145
 total energy-change (2. order) :-0.9409144E-03  (-0.8742915E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706643 magnetization       0.0000070

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8394
  0.9628  0.9628  0.5926

  free energy =  -0.182336759580E+04  energy without entropy=  -0.182336759580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6440: real time      0.6493
  RMM-DIIS:  cpu time      2.6691: real time      2.6919
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6137: real time      4.6486

 eigenvalue-minimisations  :  2569
 total energy-change (2. order) :-0.1785758E-03  (-0.1727013E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706643 magnetization       0.0000070

  free energy =  -0.182336777437E+04  energy without entropy=  -0.182336777437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000   0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7237: real time      1.7374
    FORCOR:  cpu time      1.1953: real time      1.2010
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777437 eV

  energy  without entropy=    -1823.36777437  energy(sigma->0) =    -1823.36777437
 
 d Force =-0.7662192E-06[-0.805E-06,-0.727E-06]  d Energy =-0.2512881E-04 0.244E-04
 d Force =-0.3446965E-03[-0.345E-03,-0.344E-03]  d Ewald  =-0.3446963E-03-0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2408: real time      1.2471


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004457    0.001777
  FORCE total and by dimension    0.030771    0.004364
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367774  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.72E-06

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.936
    WAVPRE:  cpu time      0.4374: real time      0.4931
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135690.30 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6717: real time      0.6769
     LOOP+:  cpu time     36.0057: real time     36.3496


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0181: real time      1.0230
     EDDAV:  cpu time      6.2533: real time      6.3094
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1499: real time      0.1508
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.5709: real time      7.6344

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.3527627E-01  (-0.8166877E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698054 magnetization       0.0010311

  free energy =  -0.182333231953E+04  energy without entropy=  -0.182333231953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0165: real time      1.0212
    EDDIAG:  cpu time      0.6502: real time      0.6556
  RMM-DIIS:  cpu time      3.3803: real time      3.4098
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4823: real time      5.5253

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.2694850E-01  (-0.2694607E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694323 magnetization      -0.0001516

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5391
  0.5391

  free energy =  -0.182335926803E+04  energy without entropy=  -0.182335926803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0144: real time      1.0191
    EDDIAG:  cpu time      0.6424: real time      0.6476
  RMM-DIIS:  cpu time      3.5832: real time      3.6180
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1543: real time      0.1586
    MIXING:  cpu time      0.0152: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      5.6933: real time      5.7446

 eigenvalue-minimisations  :  3683
 total energy-change (2. order) :-0.7580166E-02  (-0.7315647E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690034 magnetization      -0.0003891

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5413
  0.5413  0.5413

  free energy =  -0.182336684820E+04  energy without entropy=  -0.182336684820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2290: real time      0.2305
    SETDIJ:  cpu time      1.0144: real time      1.0190
    EDDIAG:  cpu time      0.6415: real time      0.6469
  RMM-DIIS:  cpu time      3.0597: real time      3.0857
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2336: real time      5.2731

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) :-0.7784114E-03  (-0.7415297E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697579 magnetization      -0.0002390

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.7447  0.7447  0.4860

  free energy =  -0.182336762661E+04  energy without entropy=  -0.182336762661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1627
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6426: real time      0.6479
  RMM-DIIS:  cpu time      2.6001: real time      2.6221
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.5555: real time      4.5933

 eigenvalue-minimisations  :  2468
 total energy-change (2. order) :-0.1515624E-03  (-0.1489799E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697579 magnetization      -0.0002390

  free energy =  -0.182336777817E+04  energy without entropy=  -0.182336777817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1424
    FORLOC:  cpu time      0.0499: real time      0.0502
    FORNL :  cpu time      1.7354: real time      1.7486
    FORCOR:  cpu time      1.1920: real time      1.1980
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777817 eV

  energy  without entropy=    -1823.36777817  energy(sigma->0) =    -1823.36777817
 
 d Force =-0.7004220E-06[-0.757E-06,-0.644E-06]  d Energy = 0.3801397E-05-0.450E-05
 d Force =-0.3630870E-03[-0.363E-03,-0.363E-03]  d Ewald  =-0.3630875E-03 0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2092: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004452    0.001786
  FORCE total and by dimension    0.030942    0.004362
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367778  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.70E-06

 Prediction of Wavefunctions ALPHA= 1.941 BETA=-0.945
    WAVPRE:  cpu time      0.4341: real time      0.4960
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135690.61 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6357: real time      0.6412
     LOOP+:  cpu time     34.0466: real time     34.3994


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1507
    SETDIJ:  cpu time      1.0172: real time      1.0222
     EDDAV:  cpu time      5.7247: real time      5.7710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.0413: real time      7.0951

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.1809426E-01  (-0.3598391E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707647 magnetization       0.0000909

  free energy =  -0.182334953235E+04  energy without entropy=  -0.182334953235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1661: real time      0.1711
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6508: real time      0.6563
  RMM-DIIS:  cpu time      3.2817: real time      3.3093
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4037: real time      5.4488

 eigenvalue-minimisations  :  3341
 total energy-change (2. order) :-0.1430972E-01  (-0.1431339E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705106 magnetization       0.0002001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5425
  0.5425

  free energy =  -0.182336384207E+04  energy without entropy=  -0.182336384207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1471
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6457: real time      0.6511
  RMM-DIIS:  cpu time      3.5042: real time      3.5339
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5950: real time      5.6384

 eigenvalue-minimisations  :  3483
 total energy-change (2. order) :-0.3522313E-02  (-0.3279839E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702753 magnetization       0.0000782

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5442
  0.5442  0.5442

  free energy =  -0.182336736438E+04  energy without entropy=  -0.182336736438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6435: real time      0.6489
  RMM-DIIS:  cpu time      2.7199: real time      2.7431
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1470: real time      0.1478
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8119: real time      4.8485

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.3550870E-03  (-0.3082368E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707858 magnetization       0.0000596

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.7522  0.7522  0.4931

  free energy =  -0.182336771947E+04  energy without entropy=  -0.182336771947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      2.5367: real time      2.5573
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4809: real time      4.5142

 eigenvalue-minimisations  :  2290
 total energy-change (2. order) :-0.8274207E-04  (-0.7881491E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707858 magnetization       0.0000596

  free energy =  -0.182336780221E+04  energy without entropy=  -0.182336780221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1433
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7371: real time      1.7509
    FORCOR:  cpu time      1.1948: real time      1.2008
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780221 eV

  energy  without entropy=    -1823.36780221  energy(sigma->0) =    -1823.36780221
 
 d Force =-0.6433090E-06[-0.693E-06,-0.593E-06]  d Energy = 0.2403571E-04-0.247E-04
 d Force =-0.3787699E-03[-0.379E-03,-0.378E-03]  d Ewald  =-0.3787694E-03-0.487E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004370    0.001787
  FORCE total and by dimension    0.030946    0.004287
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.69E-06

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.936
    WAVPRE:  cpu time      0.4355: real time      0.5017
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135690.12 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6341: real time      0.6393
     LOOP+:  cpu time     32.8490: real time     33.1763


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0184: real time      1.0234
     EDDAV:  cpu time      5.3367: real time      5.3811
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.6555: real time      6.7074

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.5222166E-02  (-0.2534737E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720343 magnetization      -0.0002016

  free energy =  -0.182336249730E+04  energy without entropy=  -0.182336249730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0135: real time      1.0191
    EDDIAG:  cpu time      0.6518: real time      0.6574
  RMM-DIIS:  cpu time      3.1557: real time      3.1841
    ORTHCH:  cpu time      0.1397: real time      0.1408
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2584: real time      5.3013

 eigenvalue-minimisations  :  3189
 total energy-change (2. order) :-0.4191617E-02  (-0.4191791E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711103 magnetization      -0.0001268

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6019
  0.6019

  free energy =  -0.182336668892E+04  energy without entropy=  -0.182336668892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1517
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      0.6415: real time      0.6469
  RMM-DIIS:  cpu time      3.1104: real time      3.1373
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.2057: real time      5.2463

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1012080E-02  (-0.9676004E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708777 magnetization       0.0000139

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6081
  0.6081  0.6081

  free energy =  -0.182336770100E+04  energy without entropy=  -0.182336770100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1783
    SETDIJ:  cpu time      1.0134: real time      1.0186
    EDDIAG:  cpu time      0.6430: real time      0.6486
  RMM-DIIS:  cpu time      2.4798: real time      2.5007
    ORTHCH:  cpu time      0.1420: real time      0.1431
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4280: real time      4.4903

 eigenvalue-minimisations  :  2236
 total energy-change (2. order) :-0.9409330E-04  (-0.8539239E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708777 magnetization       0.0000139

  free energy =  -0.182336779509E+04  energy without entropy=  -0.182336779509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
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  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
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  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7452: real time      1.7584
    FORCOR:  cpu time      1.1930: real time      1.1995
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779509 eV

  energy  without entropy=    -1823.36779509  energy(sigma->0) =    -1823.36779509
 
 d Force =-0.5839526E-06[-0.636E-06,-0.532E-06]  d Energy =-0.7117291E-05 0.653E-05
 d Force =-0.3897140E-03[-0.390E-03,-0.389E-03]  d Ewald  =-0.3897144E-03 0.407E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004406    0.001788
  FORCE total and by dimension    0.030976    0.004285
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.70E-06

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.942
    WAVPRE:  cpu time      0.4416: real time      0.4978
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135687.99 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6341: real time      0.6391
     LOOP+:  cpu time     27.0755: real time     27.3693


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0169: real time      1.0222
     EDDAV:  cpu time      5.1244: real time      5.1665
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.4403: real time      6.4902

 eigenvalue-minimisations  :  3042
 total energy-change (2. order) : 0.2822694E-02  (-0.1196594E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717154 magnetization       0.0002450

  free energy =  -0.182336487831E+04  energy without entropy=  -0.182336487831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6481: real time      0.6537
  RMM-DIIS:  cpu time      3.1840: real time      3.2109
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2799: real time      5.3206

 eigenvalue-minimisations  :  3197
 total energy-change (2. order) :-0.2293339E-02  (-0.2292075E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715975 magnetization       0.0000759

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.182336717165E+04  energy without entropy=  -0.182336717165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1798: real time      0.1829
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6443: real time      0.6498
  RMM-DIIS:  cpu time      3.0911: real time      3.1177
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0005: real time      0.0137
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2171: real time      5.2726

 eigenvalue-minimisations  :  3002
 total energy-change (2. order) :-0.5547658E-03  (-0.5183242E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714773 magnetization       0.0000138

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087  0.6087

  free energy =  -0.182336772641E+04  energy without entropy=  -0.182336772641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1478
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.6366: real time      0.6422
  RMM-DIIS:  cpu time      2.4637: real time      2.4842
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3999: real time      4.4335

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.7464892E-04  (-0.6733779E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714773 magnetization       0.0000138

  free energy =  -0.182336780106E+04  energy without entropy=  -0.182336780106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7711: real time      1.7848
    FORCOR:  cpu time      1.1931: real time      1.1992
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780106 eV

  energy  without entropy=    -1823.36780106  energy(sigma->0) =    -1823.36780106
 
 d Force =-0.5380994E-06[-0.600E-06,-0.476E-06]  d Energy = 0.5967297E-05-0.651E-05
 d Force =-0.3946858E-03[-0.395E-03,-0.394E-03]  d Ewald  =-0.3946856E-03-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2282: real time      1.2350


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004427    0.001798
  FORCE total and by dimension    0.031139    0.004308
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.71E-06

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.976
    WAVPRE:  cpu time      0.4392: real time      0.4993
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135687.08 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6374: real time      0.6436
     LOOP+:  cpu time     26.9117: real time     27.2007


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1501
    SETDIJ:  cpu time      1.0168: real time      1.0219
     EDDAV:  cpu time      5.0829: real time      5.1254
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4002: real time      6.4502

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.4302439E-02  (-0.1783534E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715683 magnetization      -0.0000302

  free energy =  -0.182336342397E+04  energy without entropy=  -0.182336342397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0137: real time      1.0189
    EDDIAG:  cpu time      0.7093: real time      0.7155
  RMM-DIIS:  cpu time      3.1472: real time      3.1737
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1468: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3072: real time      5.3485

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) :-0.3373630E-02  (-0.3373235E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712509 magnetization       0.0000853

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678

  free energy =  -0.182336679760E+04  energy without entropy=  -0.182336679760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6387: real time      0.6441
  RMM-DIIS:  cpu time      3.2707: real time      3.2987
    ORTHCH:  cpu time      0.2266: real time      0.2280
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      0.2407: real time      0.2420
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5445: real time      5.5870

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) :-0.9051429E-03  (-0.8607480E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709995 magnetization       0.0000771

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5583
  0.5583  0.5583

  free energy =  -0.182336770275E+04  energy without entropy=  -0.182336770275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1594: real time      0.1607
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6429: real time      0.6484
  RMM-DIIS:  cpu time      2.8823: real time      3.4880
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8378: real time      5.4564

 eigenvalue-minimisations  :  2333
 total energy-change (2. order) :-0.9128526E-04  (-0.8246892E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709995 magnetization       0.0000771

  free energy =  -0.182336779403E+04  energy without entropy=  -0.182336779403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1567: real time      0.1579
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7666: real time      1.7814
    FORCOR:  cpu time      1.2395: real time      1.2453
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779403 eV

  energy  without entropy=    -1823.36779403  energy(sigma->0) =    -1823.36779403
 
 d Force =-0.4845463E-06[-0.531E-06,-0.438E-06]  d Energy =-0.7029979E-05 0.655E-05
 d Force =-0.3944981E-03[-0.395E-03,-0.394E-03]  d Ewald  =-0.3944981E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2110: real time      1.2171


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004429    0.001800
  FORCE total and by dimension    0.031177    0.004290
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.73E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.964
    WAVPRE:  cpu time      0.4819: real time      0.5962
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135687.08 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6445: real time      0.6506
     LOOP+:  cpu time     27.7674: real time     28.6856


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1486
    SETDIJ:  cpu time      1.0172: real time      1.0220
     EDDAV:  cpu time      5.5164: real time      5.5602
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1495: real time      0.1504
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.8360: real time      6.8872

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) : 0.1436443E-01  (-0.8852029E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701166 magnetization      -0.0013226

  free energy =  -0.182335333831E+04  energy without entropy=  -0.182335333831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.6620: real time      0.6674
  RMM-DIIS:  cpu time      3.2440: real time      3.2780
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1491: real time      0.1502
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3597: real time      5.4072

 eigenvalue-minimisations  :  3293
 total energy-change (2. order) :-0.1095111E-01  (-0.1095213E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707288 magnetization      -0.0003303

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5244
  0.5244

  free energy =  -0.182336428942E+04  energy without entropy=  -0.182336428942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.6419: real time      0.6472
  RMM-DIIS:  cpu time      3.4133: real time      3.4436
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1482: real time      0.1491
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5069: real time      5.5503

 eigenvalue-minimisations  :  3474
 total energy-change (2. order) :-0.3144707E-02  (-0.2976194E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707705 magnetization       0.0000208

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5240
  0.5240  0.5240

  free energy =  -0.182336743413E+04  energy without entropy=  -0.182336743413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1791: real time      0.1832
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6458: real time      0.6513
  RMM-DIIS:  cpu time      2.6967: real time      2.7191
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8203: real time      4.8592

 eigenvalue-minimisations  :  2627
 total energy-change (2. order) :-0.2975182E-03  (-0.2661781E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711309 magnetization       0.0000493

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.7063  0.7063  0.4734

  free energy =  -0.182336773164E+04  energy without entropy=  -0.182336773164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0140: real time      1.0197
    EDDIAG:  cpu time      0.6400: real time      0.6456
  RMM-DIIS:  cpu time      2.5735: real time      2.5995
    ORTHCH:  cpu time      0.1998: real time      0.2011
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5753: real time      4.6151

 eigenvalue-minimisations  :  2233
 total energy-change (2. order) :-0.6973122E-04  (-0.6658449E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711309 magnetization       0.0000493

  free energy =  -0.182336780137E+04  energy without entropy=  -0.182336780137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1662: real time      0.1672
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7644: real time      1.7777
    FORCOR:  cpu time      1.1930: real time      1.1991
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780137 eV

  energy  without entropy=    -1823.36780137  energy(sigma->0) =    -1823.36780137
 
 d Force =-0.4173796E-06[-0.464E-06,-0.371E-06]  d Energy = 0.7344512E-05-0.776E-05
 d Force =-0.3917549E-03[-0.392E-03,-0.391E-03]  d Ewald  =-0.3917547E-03-0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004327    0.001804
  FORCE total and by dimension    0.031252    0.004189
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.74E-06

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.961
    WAVPRE:  cpu time     12.5415: real time     13.0928
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135687.08 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6337: real time      0.6391
     LOOP+:  cpu time     44.7691: real time     45.5836


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1497
    SETDIJ:  cpu time      1.0190: real time      1.0240
     EDDAV:  cpu time      5.2503: real time      5.2927
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5701: real time      6.6199

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.1376343E-01  (-0.9884651E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706822 magnetization      -0.0013015

  free energy =  -0.182335396821E+04  energy without entropy=  -0.182335396821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0168: real time      1.0220
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.1793: real time      3.2061
    ORTHCH:  cpu time      0.1801: real time      0.1812
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3230: real time      5.3640

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1100637E-01  (-0.1100501E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708676 magnetization      -0.0001901

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5465
  0.5465

  free energy =  -0.182336497458E+04  energy without entropy=  -0.182336497458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1828
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6821: real time      0.6878
  RMM-DIIS:  cpu time      3.0138: real time      3.0395
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1470: real time      5.2199

 eigenvalue-minimisations  :  2985
 total energy-change (2. order) :-0.2419890E-02  (-0.2331875E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708900 magnetization      -0.0000182

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5581
  0.5581  0.5581

  free energy =  -0.182336739447E+04  energy without entropy=  -0.182336739447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6391: real time      0.6447
  RMM-DIIS:  cpu time      2.4697: real time      2.4914
    ORTHCH:  cpu time      0.1398: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.5603: real time      4.5957

 eigenvalue-minimisations  :  2371
 total energy-change (2. order) :-0.3325175E-03  (-0.3187234E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712299 magnetization       0.0000376

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.7541  0.7541  0.4859

  free energy =  -0.182336772699E+04  energy without entropy=  -0.182336772699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      2.2913: real time      2.3186
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2337: real time      4.2739

 eigenvalue-minimisations  :  2097
 total energy-change (2. order) :-0.7670326E-04  (-0.7501544E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712299 magnetization       0.0000376

  free energy =  -0.182336780369E+04  energy without entropy=  -0.182336780369E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7208: real time      1.7350
    FORCOR:  cpu time      1.1972: real time      1.2031
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780369 eV

  energy  without entropy=    -1823.36780369  energy(sigma->0) =    -1823.36780369
 
 d Force =-0.3576338E-06[-0.412E-06,-0.304E-06]  d Energy = 0.2313463E-05-0.267E-05
 d Force =-0.3866052E-03[-0.387E-03,-0.386E-03]  d Ewald  =-0.3866054E-03 0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004308    0.001805
  FORCE total and by dimension    0.031268    0.004155
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.74E-06

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.959
    WAVPRE:  cpu time      0.4358: real time      0.4978
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6315: real time      0.6365
     LOOP+:  cpu time     31.3334: real time     31.6715


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0039: real time      1.0256
     EDDAV:  cpu time      5.9210: real time      5.9892
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1494: real time      0.1503
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      7.2268: real time      7.3191

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) : 0.2078330E-01  (-0.5213098E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690338 magnetization      -0.0030734

  free energy =  -0.182334694368E+04  energy without entropy=  -0.182334694368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.2036
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6543: real time      0.6598
  RMM-DIIS:  cpu time      3.3477: real time      3.3758
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4606: real time      5.5488

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1700868E-01  (-0.1700909E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703723 magnetization      -0.0009473

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5256
  0.5256

  free energy =  -0.182336395236E+04  energy without entropy=  -0.182336395236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6395: real time      0.6448
  RMM-DIIS:  cpu time      3.2069: real time      3.2344
    ORTHCH:  cpu time      0.1391: real time      0.1409
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2965: real time      5.3398

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.3280659E-02  (-0.2989838E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709228 magnetization      -0.0001895

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5595
  0.5595  0.5595

  free energy =  -0.182336723302E+04  energy without entropy=  -0.182336723302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1479
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6447: real time      0.6502
  RMM-DIIS:  cpu time      2.6667: real time      2.6957
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7568: real time      4.7997

 eigenvalue-minimisations  :  2563
 total energy-change (2. order) :-0.4580136E-03  (-0.4060385E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712095 magnetization      -0.0000955

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.7325  0.7325  0.4782

  free energy =  -0.182336769104E+04  energy without entropy=  -0.182336769104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1519: real time      0.1532
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      2.3532: real time      2.3733
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2964: real time      4.3292

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.1015176E-03  (-0.9579212E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712095 magnetization      -0.0000955

  free energy =  -0.182336779255E+04  energy without entropy=  -0.182336779255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7225: real time      1.7359
    FORCOR:  cpu time      1.1927: real time      1.1991
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779255 eV

  energy  without entropy=    -1823.36779255  energy(sigma->0) =    -1823.36779255
 
 d Force =-0.3048590E-06[-0.357E-06,-0.253E-06]  d Energy =-0.1113448E-04 0.108E-04
 d Force =-0.3772895E-03[-0.378E-03,-0.377E-03]  d Ewald  =-0.3772895E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2150: real time      1.2213


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004345    0.001814
  FORCE total and by dimension    0.031428    0.004119
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.74E-06

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.979
    WAVPRE:  cpu time      0.4369: real time      0.4986
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6313: real time      0.6363
     LOOP+:  cpu time     32.5410: real time     32.9388


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1499
    SETDIJ:  cpu time      1.0194: real time      1.0243
     EDDAV:  cpu time      8.2445: real time      8.2982
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      9.5634: real time      9.6246

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1521200E-02  (-0.9804109E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715169 magnetization      -0.0007143

  free energy =  -0.182336616984E+04  energy without entropy=  -0.182336616984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1716
    SETDIJ:  cpu time      1.0150: real time      1.0198
    EDDIAG:  cpu time      0.6473: real time      0.6526
  RMM-DIIS:  cpu time      3.0418: real time      3.0677
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0006: real time      0.0298
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1398: real time      5.2299

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1306376E-02  (-0.1304931E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712402 magnetization      -0.0001913

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579

  free energy =  -0.182336747621E+04  energy without entropy=  -0.182336747621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6421: real time      0.6474
  RMM-DIIS:  cpu time      2.7515: real time      2.7751
    ORTHCH:  cpu time      0.1590: real time      0.1601
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8642: real time      4.9011

 eigenvalue-minimisations  :  2601
 total energy-change (2. order) :-0.2810173E-03  (-0.2605029E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713351 magnetization      -0.0000590

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7445
  0.7445  0.7445

  free energy =  -0.182336775723E+04  energy without entropy=  -0.182336775723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1530
    SETDIJ:  cpu time      1.0140: real time      1.0185
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      2.2736: real time      2.2928
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2163: real time      4.2503

 eigenvalue-minimisations  :  2033
 total energy-change (2. order) :-0.4842356E-04  (-0.4337360E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713351 magnetization      -0.0000590

  free energy =  -0.182336780565E+04  energy without entropy=  -0.182336780565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1434
    FORLOC:  cpu time      0.0480: real time      0.0483
    FORNL :  cpu time      1.7305: real time      1.7440
    FORCOR:  cpu time      1.1933: real time      1.1988
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780565 eV

  energy  without entropy=    -1823.36780565  energy(sigma->0) =    -1823.36780565
 
 d Force =-0.2474425E-06[-0.300E-06,-0.195E-06]  d Energy = 0.1309906E-04-0.133E-04
 d Force =-0.3645520E-03[-0.365E-03,-0.364E-03]  d Ewald  =-0.3645521E-03 0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2180: real time      1.2256


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004282    0.001814
  FORCE total and by dimension    0.031414    0.004012
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.74E-06

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.971
    WAVPRE:  cpu time      0.4429: real time      0.5109
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6338: real time      0.6389
     LOOP+:  cpu time     29.3065: real time     29.6542


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0162: real time      1.0208
     EDDAV:  cpu time      6.5661: real time      6.6190
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.8800: real time      7.9400

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.2606999E-01  (-0.5667855E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6721199 magnetization      -0.0000043

  free energy =  -0.182334168724E+04  energy without entropy=  -0.182334168724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1626: real time      0.1825
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.7448: real time      0.7506
  RMM-DIIS:  cpu time      3.2031: real time      3.2307
    ORTHCH:  cpu time      0.1383: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.4143: real time      5.4746

 eigenvalue-minimisations  :  3243
 total energy-change (2. order) :-0.2023058E-01  (-0.2023190E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710381 magnetization      -0.0010165

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5186
  0.5186

  free energy =  -0.182336191782E+04  energy without entropy=  -0.182336191782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6395: real time      0.6448
  RMM-DIIS:  cpu time      3.2680: real time      3.2968
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3544: real time      5.3965

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) :-0.5265884E-02  (-0.5084903E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702474 magnetization      -0.0007091

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5425
  0.5425  0.5425

  free energy =  -0.182336718371E+04  energy without entropy=  -0.182336718371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0364: real time      1.0416
    EDDIAG:  cpu time      0.6426: real time      0.6484
  RMM-DIIS:  cpu time      2.7501: real time      2.7740
    ORTHCH:  cpu time      0.1396: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8661: real time      4.9039

 eigenvalue-minimisations  :  2697
 total energy-change (2. order) :-0.5423472E-03  (-0.5198203E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705993 magnetization      -0.0005082

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6190
  0.6954  0.6954  0.4664

  free energy =  -0.182336772606E+04  energy without entropy=  -0.182336772606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      2.3606: real time      2.3807
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2995: real time      4.3322

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.7359143E-04  (-0.7187399E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705993 magnetization      -0.0005082

  free energy =  -0.182336779965E+04  energy without entropy=  -0.182336779965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1426: real time      0.1434
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.8215: real time      1.8425
    FORCOR:  cpu time      1.1907: real time      1.2044
    FORHAR:  cpu time      0.0621: real time      0.0625
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779965 eV

  energy  without entropy=    -1823.36779965  energy(sigma->0) =    -1823.36779965
 
 d Force =-0.1877293E-06[-0.237E-06,-0.139E-06]  d Energy =-0.6005990E-05 0.582E-05
 d Force =-0.3475389E-03[-0.348E-03,-0.347E-03]  d Ewald  =-0.3475395E-03 0.633E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004121    0.001814
  FORCE total and by dimension    0.031421    0.003946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.73E-06

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.971
    WAVPRE:  cpu time      0.4402: real time      0.4988
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6317: real time      0.6370
     LOOP+:  cpu time     33.4151: real time     33.7670


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1510
    SETDIJ:  cpu time      1.0190: real time      1.0237
     EDDAV:  cpu time      5.7091: real time      5.7540
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      7.0314: real time      7.0834

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) : 0.2063211E-01  (-0.1512338E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706597 magnetization      -0.0009738

  free energy =  -0.182334709395E+04  energy without entropy=  -0.182334709395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1680
    SETDIJ:  cpu time      1.0152: real time      1.0203
    EDDIAG:  cpu time      0.6603: real time      0.6658
  RMM-DIIS:  cpu time      3.2164: real time      3.2439
    ORTHCH:  cpu time      0.1289: real time      0.1582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.3205: real time      5.4077

 eigenvalue-minimisations  :  3319
 total energy-change (2. order) :-0.1595918E-01  (-0.1595698E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705378 magnetization       0.0000334

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5327
  0.5327

  free energy =  -0.182336305313E+04  energy without entropy=  -0.182336305313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0153: real time      1.0204
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.3872: real time      3.4180
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4842: real time      5.5289

 eigenvalue-minimisations  :  3407
 total energy-change (2. order) :-0.4228717E-02  (-0.4095518E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702336 magnetization       0.0000723

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5541
  0.5541  0.5541

  free energy =  -0.182336728184E+04  energy without entropy=  -0.182336728184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6423: real time      0.6479
  RMM-DIIS:  cpu time      2.7631: real time      2.7865
    ORTHCH:  cpu time      0.1391: real time      0.1401
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1477
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      4.8568: real time      4.8942

 eigenvalue-minimisations  :  2709
 total energy-change (2. order) :-0.4529518E-03  (-0.4381717E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707592 magnetization       0.0000923

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.7454  0.7454  0.4933

  free energy =  -0.182336773480E+04  energy without entropy=  -0.182336773480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1525
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      2.4061: real time      2.4420
    ORTHCH:  cpu time      0.1378: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3508: real time      4.3997

 eigenvalue-minimisations  :  2219
 total energy-change (2. order) :-0.6600079E-04  (-0.6510725E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707592 magnetization       0.0000923

  free energy =  -0.182336780080E+04  energy without entropy=  -0.182336780080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7271: real time      1.7410
    FORCOR:  cpu time      1.1926: real time      1.1985
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780080 eV

  energy  without entropy=    -1823.36780080  energy(sigma->0) =    -1823.36780080
 
 d Force =-0.1193554E-06[-0.166E-06,-0.725E-07]  d Energy = 0.1148990E-05-0.127E-05
 d Force =-0.3270605E-03[-0.328E-03,-0.327E-03]  d Ewald  =-0.3270596E-03-0.939E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004004    0.001811
  FORCE total and by dimension    0.031359    0.003847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.73E-06

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.951
    WAVPRE:  cpu time      0.4369: real time      0.5003
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.65 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6337: real time      0.6390
     LOOP+:  cpu time     32.5499: real time     32.9292


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1490
    SETDIJ:  cpu time      1.0175: real time      1.0225
     EDDAV:  cpu time      6.7280: real time      6.7824
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1526: real time      0.1535
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      8.0522: real time      8.1141

 eigenvalue-minimisations  :  4410
 total energy-change (2. order) : 0.2453156E-01  (-0.9909194E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6687913 magnetization      -0.0018974

  free energy =  -0.182334320323E+04  energy without entropy=  -0.182334320323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1741
    SETDIJ:  cpu time      1.0164: real time      1.0215
    EDDIAG:  cpu time      0.6541: real time      0.6597
  RMM-DIIS:  cpu time      3.2275: real time      3.2554
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3415: real time      5.4007

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.1951446E-01  (-0.1951452E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703922 magnetization      -0.0004182

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5167
  0.5167

  free energy =  -0.182336271769E+04  energy without entropy=  -0.182336271769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1512
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6483: real time      0.6539
  RMM-DIIS:  cpu time      3.2395: real time      3.2673
    ORTHCH:  cpu time      0.1403: real time      0.1417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3417: real time      5.3837

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) :-0.4388223E-02  (-0.4060223E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710264 magnetization       0.0001645

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5482
  0.5482  0.5482

  free energy =  -0.182336710591E+04  energy without entropy=  -0.182336710591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6505: real time      0.6562
  RMM-DIIS:  cpu time      2.8021: real time      2.8293
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1537: real time      0.1548
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9093: real time      4.9505

 eigenvalue-minimisations  :  2707
 total energy-change (2. order) :-0.5888904E-03  (-0.5400504E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712069 magnetization       0.0000935

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.7181  0.7181  0.4682

  free energy =  -0.182336769480E+04  energy without entropy=  -0.182336769480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6506: real time      0.6563
  RMM-DIIS:  cpu time      2.4552: real time      2.4757
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4067: real time      4.4401

 eigenvalue-minimisations  :  2309
 total energy-change (2. order) :-0.9816203E-04  (-0.9331119E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712069 magnetization       0.0000935

  free energy =  -0.182336779297E+04  energy without entropy=  -0.182336779297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1420
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7320: real time      1.7455
    FORCOR:  cpu time      1.2255: real time      1.2315
    FORHAR:  cpu time      0.0635: real time      0.0638
    MIXING:  cpu time      0.0045: real time      0.0045
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779297 eV

  energy  without entropy=    -1823.36779297  energy(sigma->0) =    -1823.36779297
 
 d Force =-0.5897966E-07[-0.114E-06,-0.387E-08]  d Energy =-0.7829018E-05 0.777E-05
 d Force =-0.3046969E-03[-0.305E-03,-0.304E-03]  d Ewald  =-0.3046973E-03 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2125: real time      1.2192


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003999    0.001816
  FORCE total and by dimension    0.031447    0.003736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.76E-06

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.966
    WAVPRE:  cpu time      0.4290: real time      0.4939
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135688.46 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6331: real time      0.6384
     LOOP+:  cpu time     33.5928: real time     33.9406


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0183: real time      1.0235
     EDDAV:  cpu time      5.1930: real time      5.2357
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.5110: real time      6.5614

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.5133648E-02  (-0.1238773E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714771 magnetization      -0.0000089

  free energy =  -0.182336256116E+04  energy without entropy=  -0.182336256116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1531
    SETDIJ:  cpu time      1.0152: real time      1.0204
    EDDIAG:  cpu time      0.6510: real time      0.6563
  RMM-DIIS:  cpu time      3.0000: real time      3.0256
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1030: real time      5.1436

 eigenvalue-minimisations  :  3027
 total energy-change (2. order) :-0.3974357E-02  (-0.3971863E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712298 magnetization       0.0004154

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972

  free energy =  -0.182336653551E+04  energy without entropy=  -0.182336653551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0157: real time      1.0208
    EDDIAG:  cpu time      0.6378: real time      0.6433
  RMM-DIIS:  cpu time      3.0416: real time      3.0673
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1293: real time      5.1690

 eigenvalue-minimisations  :  2982
 total energy-change (2. order) :-0.1152500E-02  (-0.1104824E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709702 magnetization       0.0001417

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074  0.6074

  free energy =  -0.182336768801E+04  energy without entropy=  -0.182336768801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      0.9996: real time      1.0226
    EDDIAG:  cpu time      0.7756: real time      0.8015
  RMM-DIIS:  cpu time      2.4133: real time      2.4333
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4765: real time      4.5476

 eigenvalue-minimisations  :  2235
 total energy-change (2. order) :-0.1036379E-03  (-0.9394907E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709702 magnetization       0.0001417

  free energy =  -0.182336779165E+04  energy without entropy=  -0.182336779165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7212: real time      1.7344
    FORCOR:  cpu time      1.1929: real time      1.1990
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779165 eV

  energy  without entropy=    -1823.36779165  energy(sigma->0) =    -1823.36779165
 
 d Force =-0.8317918E-08[-0.664E-07, 0.498E-07]  d Energy =-0.1314205E-05 0.131E-05
 d Force =-0.2798808E-03[-0.280E-03,-0.279E-03]  d Ewald  =-0.2798808E-03 0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003873    0.001815
  FORCE total and by dimension    0.031431    0.003623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.80E-06

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.977
    WAVPRE:  cpu time      0.5383: real time      0.5999
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135690.12 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7654: real time      0.7711
     LOOP+:  cpu time     26.9516: real time     27.2602


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1599: real time      0.1614
    SETDIJ:  cpu time      1.0205: real time      1.0256
     EDDAV:  cpu time      5.2918: real time      5.3345
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6243: real time      6.6746

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) : 0.5619668E-02  (-0.8134001E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720143 magnetization      -0.0001831

  free energy =  -0.182336206835E+04  energy without entropy=  -0.182336206835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6568: real time      0.6623
  RMM-DIIS:  cpu time      3.3190: real time      3.3614
    ORTHCH:  cpu time      0.1732: real time      0.1752
       DOS:  cpu time      0.0013: real time      0.0015
    CHARGE:  cpu time      0.1997: real time      0.2012
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5146: real time      5.5721

 eigenvalue-minimisations  :  3263
 total energy-change (2. order) :-0.4667443E-02  (-0.4666186E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712230 magnetization      -0.0000264

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.182336673579E+04  energy without entropy=  -0.182336673579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2078: real time      0.2112
    SETDIJ:  cpu time      1.0013: real time      1.0291
    EDDIAG:  cpu time      0.6419: real time      0.6473
  RMM-DIIS:  cpu time      2.9879: real time      3.0131
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1525: real time      0.1536
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1322: real time      5.1962

 eigenvalue-minimisations  :  2901
 total energy-change (2. order) :-0.9321153E-03  (-0.8721839E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711354 magnetization      -0.0000466

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.5856  0.5856

  free energy =  -0.182336766791E+04  energy without entropy=  -0.182336766791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6438: real time      0.6494
  RMM-DIIS:  cpu time      2.3972: real time      2.4185
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3396: real time      4.3734

 eigenvalue-minimisations  :  2187
 total energy-change (2. order) :-0.1253210E-03  (-0.1141341E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711354 magnetization      -0.0000466

  free energy =  -0.182336779323E+04  energy without entropy=  -0.182336779323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1429
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.7255: real time      1.7386
    FORCOR:  cpu time      1.3258: real time      2.3700
    FORHAR:  cpu time      0.0683: real time      0.0686
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779323 eV

  energy  without entropy=    -1823.36779323  energy(sigma->0) =    -1823.36779323
 
 d Force = 0.4384735E-07[-0.107E-07, 0.984E-07]  d Energy = 0.1574270E-05-0.153E-05
 d Force =-0.2505327E-03[-0.251E-03,-0.250E-03]  d Ewald  =-0.2505322E-03-0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2207


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003722    0.001814
  FORCE total and by dimension    0.031417    0.003522
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.83E-06

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.978
    WAVPRE:  cpu time      0.4381: real time      0.4968
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135690.63 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6370: real time      0.6421
     LOOP+:  cpu time     27.2569: real time     28.6171


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1510
    SETDIJ:  cpu time      1.0176: real time      1.0225
     EDDAV:  cpu time      5.1562: real time      5.1973
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1499: real time      0.1508
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4786: real time      6.5271

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.6675175E-02  (-0.1041238E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6722821 magnetization       0.0003192

  free energy =  -0.182336099273E+04  energy without entropy=  -0.182336099273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1514
    SETDIJ:  cpu time      1.0153: real time      1.0199
    EDDIAG:  cpu time      0.6510: real time      0.6564
  RMM-DIIS:  cpu time      3.0821: real time      3.1087
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1851: real time      5.2248

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) :-0.4961143E-02  (-0.4961108E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713944 magnetization       0.0006668

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  0.5578

  free energy =  -0.182336595387E+04  energy without entropy=  -0.182336595387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1614: real time      0.1645
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.7372: real time      0.7459
  RMM-DIIS:  cpu time      3.1258: real time      3.1527
    ORTHCH:  cpu time      0.1391: real time      0.1402
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3287: real time      5.3741

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) :-0.1702483E-02  (-0.1641005E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707462 magnetization       0.0002185

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5417
  0.5417  0.5417

  free energy =  -0.182336765636E+04  energy without entropy=  -0.182336765636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6411: real time      0.6465
  RMM-DIIS:  cpu time      2.4199: real time      2.4401
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3601: real time      4.3927

 eigenvalue-minimisations  :  2279
 total energy-change (2. order) :-0.1252234E-03  (-0.1141786E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707462 magnetization       0.0002185

  free energy =  -0.182336778158E+04  energy without entropy=  -0.182336778158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7779: real time      1.7914
    FORCOR:  cpu time      1.1940: real time      1.2003
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778158 eV

  energy  without entropy=    -1823.36778158  energy(sigma->0) =    -1823.36778158
 
 d Force = 0.1051533E-06[ 0.545E-07, 0.156E-06]  d Energy =-0.1164687E-04 0.118E-04
 d Force =-0.2187118E-03[-0.219E-03,-0.218E-03]  d Ewald  =-0.2187123E-03 0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2167


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003605    0.001808
  FORCE total and by dimension    0.031315    0.003452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.86E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.980
    WAVPRE:  cpu time      0.4427: real time      0.5045
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135690.38 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6321: real time      0.6373
     LOOP+:  cpu time     26.9158: real time     27.1942


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1466
    SETDIJ:  cpu time      1.0172: real time      1.0218
     EDDAV:  cpu time      5.2219: real time      5.2628
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1482: real time      0.1491
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.5373: real time      6.5853

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1702166E-02  (-0.1266863E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716446 magnetization       0.0003856

  free energy =  -0.182336595419E+04  energy without entropy=  -0.182336595419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6509: real time      0.6563
  RMM-DIIS:  cpu time      3.1823: real time      3.2093
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0006: real time      0.0056
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2783: real time      5.3234

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.1406576E-02  (-0.1405961E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715501 magnetization       0.0002540

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.182336736077E+04  energy without entropy=  -0.182336736077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0155: real time      1.0201
    EDDIAG:  cpu time      0.6429: real time      0.6483
  RMM-DIIS:  cpu time      3.1086: real time      3.1355
    ORTHCH:  cpu time      0.1405: real time      0.1434
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1478: real time      0.1486
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2065: real time      5.2485

 eigenvalue-minimisations  :  3054
 total energy-change (2. order) :-0.4045808E-03  (-0.3853190E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715291 magnetization       0.0001619

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.6433  0.6433

  free energy =  -0.182336776535E+04  energy without entropy=  -0.182336776535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1690: real time      0.1756
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6438: real time      0.6494
  RMM-DIIS:  cpu time      2.3136: real time      2.3330
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2776: real time      4.3152

 eigenvalue-minimisations  :  2164
 total energy-change (2. order) :-0.4288281E-04  (-0.3885188E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715291 magnetization       0.0001619

  free energy =  -0.182336780823E+04  energy without entropy=  -0.182336780823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7334: real time      1.7522
    FORCOR:  cpu time      1.1951: real time      1.2010
    FORHAR:  cpu time      0.0607: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780823 eV

  energy  without entropy=    -1823.36780823  energy(sigma->0) =    -1823.36780823
 
 d Force = 0.1782183E-06[ 0.136E-06, 0.221E-06]  d Energy = 0.2665075E-04-0.265E-04
 d Force =-0.1853514E-03[-0.186E-03,-0.185E-03]  d Ewald  =-0.1853512E-03-0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2045: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003489    0.001802
  FORCE total and by dimension    0.031216    0.003287
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.972
    WAVPRE:  cpu time     12.6478: real time     13.1674
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135690.23 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6353: real time      0.6405
     LOOP+:  cpu time     39.0198: real time     39.7600


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1507
    SETDIJ:  cpu time      1.0182: real time      1.0233
     EDDAV:  cpu time      5.2193: real time      5.2644
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1512: real time      0.1521
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5414: real time      6.5941

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.6196173E-02  (-0.9685647E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6728696 magnetization       0.0000453

  free energy =  -0.182336156917E+04  energy without entropy=  -0.182336156917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1816
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6542: real time      0.6596
  RMM-DIIS:  cpu time      3.2157: real time      3.2429
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3232: real time      5.3949

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.4571331E-02  (-0.4570411E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715089 magnetization       0.0006290

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5746
  0.5746

  free energy =  -0.182336614051E+04  energy without entropy=  -0.182336614051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0153: real time      1.0203
    EDDIAG:  cpu time      0.6399: real time      0.6454
  RMM-DIIS:  cpu time      3.2644: real time      3.3151
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3560: real time      5.4203

 eigenvalue-minimisations  :  3206
 total energy-change (2. order) :-0.1534419E-02  (-0.1489417E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708848 magnetization       0.0003607

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5488
  0.5488  0.5488

  free energy =  -0.182336767493E+04  energy without entropy=  -0.182336767493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6417: real time      0.6473
  RMM-DIIS:  cpu time      2.4335: real time      2.4536
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3743: real time      4.4073

 eigenvalue-minimisations  :  2255
 total energy-change (2. order) :-0.1092355E-03  (-0.1024759E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708848 magnetization       0.0003607

  free energy =  -0.182336778416E+04  energy without entropy=  -0.182336778416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7479: real time      1.7610
    FORCOR:  cpu time      1.1831: real time      1.2027
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778416 eV

  energy  without entropy=    -1823.36778416  energy(sigma->0) =    -1823.36778416
 
 d Force = 0.2501909E-06[ 0.200E-06, 0.300E-06]  d Energy =-0.2407040E-04 0.243E-04
 d Force =-0.1512822E-03[-0.152E-03,-0.151E-03]  d Ewald  =-0.1512822E-03 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2100: real time      1.2166


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003371    0.001804
  FORCE total and by dimension    0.031240    0.003100
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
    WAVPRE:  cpu time      0.4282: real time      0.4955
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135690.05 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6304: real time      0.6355
     LOOP+:  cpu time     27.1002: real time     27.4476


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0171: real time      1.0223
     EDDAV:  cpu time      5.1570: real time      5.1990
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1487: real time      0.1497
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.4775: real time      6.5272

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.3238793E-02  (-0.1045532E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719292 magnetization       0.0005687

  free energy =  -0.182336443613E+04  energy without entropy=  -0.182336443613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1510
    SETDIJ:  cpu time      1.0147: real time      1.0202
    EDDIAG:  cpu time      0.6540: real time      0.6596
  RMM-DIIS:  cpu time      3.0527: real time      3.0785
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1610: real time      5.2012

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.2409512E-02  (-0.2408767E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714469 magnetization       0.0004490

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.6073

  free energy =  -0.182336684564E+04  energy without entropy=  -0.182336684564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1812: real time      0.1856
    SETDIJ:  cpu time      1.0156: real time      1.0202
    EDDIAG:  cpu time      0.6400: real time      0.6454
  RMM-DIIS:  cpu time      3.0950: real time      3.1219
    ORTHCH:  cpu time      0.1393: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2215: real time      5.2649

 eigenvalue-minimisations  :  3009
 total energy-change (2. order) :-0.8879892E-03  (-0.8646750E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710019 magnetization       0.0001694

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5684
  0.5684  0.5684

  free energy =  -0.182336773363E+04  energy without entropy=  -0.182336773363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0171: real time      1.0225
    EDDIAG:  cpu time      0.6518: real time      0.6575
  RMM-DIIS:  cpu time      2.4008: real time      2.4201
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3556: real time      4.3882

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.6786002E-04  (-0.6350272E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710019 magnetization       0.0001694

  free energy =  -0.182336780149E+04  energy without entropy=  -0.182336780149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0492: real time      0.0493
    FORNL :  cpu time      1.7286: real time      1.7422
    FORCOR:  cpu time      1.1959: real time      1.2015
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780149 eV

  energy  without entropy=    -1823.36780149  energy(sigma->0) =    -1823.36780149
 
 d Force = 0.3178677E-06[ 0.268E-06, 0.368E-06]  d Energy = 0.1733303E-04-0.170E-04
 d Force =-0.1151473E-03[-0.116E-03,-0.115E-03]  d Ewald  =-0.1151478E-03 0.538E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003266    0.001796
  FORCE total and by dimension    0.031113    0.002948
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.96E-06

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.4842: real time      0.5458
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135689.61 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.9047: real time      0.9107
     LOOP+:  cpu time     27.0433: real time     27.3159


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1501
    SETDIJ:  cpu time      1.0224: real time      1.0274
     EDDAV:  cpu time      5.0125: real time      5.0527
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3345: real time      6.3822

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.6419163E-02  (-0.8611118E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6718377 magnetization       0.0004572

  free energy =  -0.182336131447E+04  energy without entropy=  -0.182336131447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1517: real time      0.1529
    SETDIJ:  cpu time      1.0155: real time      1.0201
    EDDIAG:  cpu time      0.6519: real time      0.6574
  RMM-DIIS:  cpu time      3.2153: real time      3.2431
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1698: real time      0.1708
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3458: real time      5.3870

 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.4845510E-02  (-0.4844982E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712998 magnetization       0.0002194

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5610
  0.5610

  free energy =  -0.182336615998E+04  energy without entropy=  -0.182336615998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0160: real time      1.0209
    EDDIAG:  cpu time      0.6427: real time      0.6480
  RMM-DIIS:  cpu time      3.1706: real time      3.1975
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2629: real time      5.3032

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.1510511E-02  (-0.1445542E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711291 magnetization       0.0001018

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  0.5313  0.5313

  free energy =  -0.182336767049E+04  energy without entropy=  -0.182336767049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1643: real time      0.1668
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6446: real time      0.6501
  RMM-DIIS:  cpu time      2.4955: real time      2.5391
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4555: real time      4.5131

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.1144139E-03  (-0.1033540E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711291 magnetization       0.0001018

  free energy =  -0.182336778490E+04  energy without entropy=  -0.182336778490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0489: real time      0.0490
    FORNL :  cpu time      1.7247: real time      1.7378
    FORCOR:  cpu time      1.1960: real time      1.2019
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778490 eV

  energy  without entropy=    -1823.36778490  energy(sigma->0) =    -1823.36778490
 
 d Force = 0.3801717E-06[ 0.325E-06, 0.436E-06]  d Energy =-0.1658876E-04 0.170E-04
 d Force =-0.7882550E-04[-0.795E-04,-0.782E-04]  d Ewald  =-0.7882507E-04-0.429E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003193    0.001785
  FORCE total and by dimension    0.030911    0.002815
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.98E-06

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.970
    WAVPRE:  cpu time      0.4374: real time      0.5025
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135688.42 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6324: real time      0.6376
     LOOP+:  cpu time     26.9009: real time     27.1902


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1500
    SETDIJ:  cpu time      1.0166: real time      1.0217
     EDDAV:  cpu time      6.8909: real time      6.9452
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.2099: real time      8.2717

 eigenvalue-minimisations  :  4326
 total energy-change (2. order) : 0.4363988E-01  (-0.9758154E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698295 magnetization      -0.0020026

  free energy =  -0.182332403062E+04  energy without entropy=  -0.182332403062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6498: real time      0.6553
  RMM-DIIS:  cpu time      3.2790: real time      3.3074
    ORTHCH:  cpu time      0.1416: real time      0.1427
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3827: real time      5.4248

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.3356884E-01  (-0.3357044E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697895 magnetization       0.0002378

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4838
  0.4838

  free energy =  -0.182335759945E+04  energy without entropy=  -0.182335759945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0177: real time      1.0230
    EDDIAG:  cpu time      0.6486: real time      0.6542
  RMM-DIIS:  cpu time      3.2771: real time      3.3055
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3788: real time      5.4212

 eigenvalue-minimisations  :  3345
 total energy-change (2. order) :-0.9064032E-02  (-0.8634960E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695121 magnetization       0.0002463

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5253
  0.5253  0.5253

  free energy =  -0.182336666349E+04  energy without entropy=  -0.182336666349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1754: real time      0.1796
    SETDIJ:  cpu time      1.0142: real time      1.0187
    EDDIAG:  cpu time      0.6396: real time      0.6449
  RMM-DIIS:  cpu time      2.7165: real time      2.7833
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      4.8324: real time      4.9152

 eigenvalue-minimisations  :  2669
 total energy-change (2. order) :-0.9649621E-03  (-0.9278671E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703399 magnetization       0.0003188

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5911
  0.6633  0.6633  0.4467

  free energy =  -0.182336762845E+04  energy without entropy=  -0.182336762845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0081: real time      1.0432
    EDDIAG:  cpu time      0.6427: real time      0.6481
  RMM-DIIS:  cpu time      2.4559: real time      2.4777
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3921: real time      4.4566

 eigenvalue-minimisations  :  2306
 total energy-change (2. order) :-0.1630299E-03  (-0.1603697E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703399 magnetization       0.0003188

  free energy =  -0.182336779148E+04  energy without entropy=  -0.182336779148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1426
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7203: real time      1.7341
    FORCOR:  cpu time      1.2225: real time      1.2281
    FORHAR:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779148 eV

  energy  without entropy=    -1823.36779148  energy(sigma->0) =    -1823.36779148
 
 d Force = 0.4444039E-06[ 0.399E-06, 0.490E-06]  d Energy = 0.6573384E-05-0.613E-05
 d Force =-0.4240874E-04[-0.431E-04,-0.417E-04]  d Ewald  =-0.4240918E-04 0.451E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2288: real time      1.2350


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003138    0.001778
  FORCE total and by dimension    0.030801    0.002737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
    WAVPRE:  cpu time      0.4353: real time      0.4981
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135687.48 KBytes
  max/ min on nodes  :       7004.30       4275.42

    ORTHCH:  cpu time      0.6314: real time      0.6367
     LOOP+:  cpu time     33.7413: real time     34.1416


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1641: real time      0.1657
    SETDIJ:  cpu time      1.0179: real time      1.0227
     EDDAV:  cpu time      5.3024: real time      5.3461
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1484: real time      0.1493
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6385: real time      6.6895

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6262350E-02  (-0.1710483E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711167 magnetization       0.0005908

  free energy =  -0.182336136610E+04  energy without entropy=  -0.182336136610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1507
    SETDIJ:  cpu time      1.0149: real time      1.0193
    EDDIAG:  cpu time      0.6532: real time      0.6593
  RMM-DIIS:  cpu time      3.1651: real time      3.1943
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2697: real time      5.3127

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.5124967E-02  (-0.5121286E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710105 magnetization       0.0001094

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  0.6487

  free energy =  -0.182336649107E+04  energy without entropy=  -0.182336649107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1502
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6429: real time      0.6482
  RMM-DIIS:  cpu time      3.2738: real time      3.3024
    ORTHCH:  cpu time      0.1384: real time      0.1397
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3676: real time      5.4098

 eigenvalue-minimisations  :  3218
 total energy-change (2. order) :-0.1189731E-02  (-0.1126698E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710797 magnetization      -0.0000317

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039  0.7039

  free energy =  -0.182336768080E+04  energy without entropy=  -0.182336768080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1672: real time      0.1694
    SETDIJ:  cpu time      1.0157: real time      1.0208
    EDDIAG:  cpu time      0.6457: real time      0.6510
  RMM-DIIS:  cpu time      2.4382: real time      2.4588
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4047: real time      4.4391

 eigenvalue-minimisations  :  2258
 total energy-change (2. order) :-0.1106338E-03  (-0.1004230E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710797 magnetization      -0.0000317

  free energy =  -0.182336779143E+04  energy without entropy=  -0.182336779143E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7256: real time      1.7396
    FORCOR:  cpu time      1.1914: real time      1.1972
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779143 eV

  energy  without entropy=    -1823.36779143  energy(sigma->0) =    -1823.36779143
 
 d Force = 0.5202315E-06[ 0.473E-06, 0.567E-06]  d Energy =-0.4757021E-07 0.568E-06
 d Force =-0.5407268E-05[-0.613E-05,-0.468E-05]  d Ewald  =-0.5406953E-05-0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003119    0.001764
  FORCE total and by dimension    0.030561    0.002767
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.956
    WAVPRE:  cpu time      0.4412: real time      0.5007
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135687.23 KBytes
  max/ min on nodes  :       7004.23       4275.42

    ORTHCH:  cpu time      0.6739: real time      0.6794
     LOOP+:  cpu time     27.2248: real time     27.4942


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1511
    SETDIJ:  cpu time      1.0183: real time      1.0236
     EDDAV:  cpu time      5.2550: real time      5.2977
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.5717: real time      6.6221

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1156554E-01  (-0.1064581E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6733723 magnetization      -0.0003625

  free energy =  -0.182335611526E+04  energy without entropy=  -0.182335611526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0158: real time      1.0208
    EDDIAG:  cpu time      0.6493: real time      0.6546
  RMM-DIIS:  cpu time      3.1690: real time      3.1966
    ORTHCH:  cpu time      0.1409: real time      0.1422
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2729: real time      5.3144

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) :-0.8632184E-02  (-0.8632135E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713659 magnetization      -0.0007836

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  0.6101

  free energy =  -0.182336474744E+04  energy without entropy=  -0.182336474744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0377: real time      1.0434
    EDDIAG:  cpu time      0.6469: real time      0.6524
  RMM-DIIS:  cpu time      3.2460: real time      3.2737
    ORTHCH:  cpu time      0.1362: real time      0.1372
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3632: real time      5.4052

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.2816196E-02  (-0.2760570E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704028 magnetization      -0.0002591

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  0.5717  0.5717

  free energy =  -0.182336756364E+04  energy without entropy=  -0.182336756364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.7419: real time      0.7477
  RMM-DIIS:  cpu time      2.4759: real time      2.4969
    ORTHCH:  cpu time      0.2068: real time      0.2081
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5866: real time      4.6209

 eigenvalue-minimisations  :  2363
 total energy-change (2. order) :-0.1980205E-03  (-0.1924254E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704028 magnetization      -0.0002591

  free energy =  -0.182336776166E+04  energy without entropy=  -0.182336776166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1812: real time      0.1824
    FORLOC:  cpu time      0.0696: real time      0.0699
    FORNL :  cpu time      1.7420: real time      1.7561
    FORCOR:  cpu time      1.1957: real time      1.2012
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776166 eV

  energy  without entropy=    -1823.36776166  energy(sigma->0) =    -1823.36776166
 
 d Force = 0.5797186E-06[ 0.521E-06, 0.638E-06]  d Energy =-0.2977073E-04 0.304E-04
 d Force = 0.3128269E-04[ 0.305E-04, 0.320E-04]  d Ewald  = 0.3128253E-04 0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003164    0.001747
  FORCE total and by dimension    0.030261    0.002976
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367762  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367734 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.952
    WAVPRE:  cpu time      0.4387: real time      0.4971
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135686.73 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6313: real time      0.6363
     LOOP+:  cpu time     27.3779: real time     27.6699


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0182: real time      1.0229
     EDDAV:  cpu time      5.3930: real time      5.4345
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1492: real time      0.1502
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.7129: real time      6.7616

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1214176E-01  (-0.1665196E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713594 magnetization       0.0007812

  free energy =  -0.182335542188E+04  energy without entropy=  -0.182335542188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1518
    SETDIJ:  cpu time      1.0158: real time      1.0204
    EDDIAG:  cpu time      0.6479: real time      0.6533
  RMM-DIIS:  cpu time      3.0798: real time      3.1063
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1808: real time      5.2203

 eigenvalue-minimisations  :  3170
 total energy-change (2. order) :-0.8935891E-02  (-0.8935426E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709326 magnetization       0.0007861

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5553
  0.5553

  free energy =  -0.182336435777E+04  energy without entropy=  -0.182336435777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      3.3897: real time      3.4184
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4817: real time      5.5237

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.3196259E-02  (-0.3113928E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703069 magnetization       0.0001934

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5298
  0.5298  0.5298

  free energy =  -0.182336755403E+04  energy without entropy=  -0.182336755403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0152: real time      1.0199
    EDDIAG:  cpu time      0.6383: real time      0.6436
  RMM-DIIS:  cpu time      2.6440: real time      2.6659
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7296: real time      4.7646

 eigenvalue-minimisations  :  2465
 total energy-change (2. order) :-0.2112700E-03  (-0.1987913E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707808 magnetization       0.0001433

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  0.7609  0.7609  0.5189

  free energy =  -0.182336776530E+04  energy without entropy=  -0.182336776530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1838
    SETDIJ:  cpu time      1.0155: real time      1.0205
    EDDIAG:  cpu time      0.6411: real time      0.6465
  RMM-DIIS:  cpu time      2.3182: real time      2.3378
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2610: real time      4.3272

 eigenvalue-minimisations  :  2139
 total energy-change (2. order) :-0.4569154E-04  (-0.4566453E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707808 magnetization       0.0001433

  free energy =  -0.182336781099E+04  energy without entropy=  -0.182336781099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1427
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7206: real time      1.7353
    FORCOR:  cpu time      1.1937: real time      1.1998
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781099 eV

  energy  without entropy=    -1823.36781099  energy(sigma->0) =    -1823.36781099
 
 d Force = 0.6292436E-06[ 0.576E-06, 0.683E-06]  d Energy = 0.4933478E-04-0.487E-04
 d Force = 0.6687764E-04[ 0.661E-04, 0.677E-04]  d Ewald  = 0.6687780E-04-0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003153    0.001720
  FORCE total and by dimension    0.029783    0.002967
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.958
    WAVPRE:  cpu time      0.4324: real time      0.4920
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135686.48 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6297: real time      0.6349
     LOOP+:  cpu time     31.8568: real time     32.1974


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1790: real time      0.1807
    SETDIJ:  cpu time      1.0194: real time      1.0244
     EDDAV:  cpu time      5.3363: real time      5.3796
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1486: real time      0.1498
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.6891: real time      6.7404

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1466405E-02  (-0.6188434E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723501 magnetization       0.0001511

  free energy =  -0.182336629890E+04  energy without entropy=  -0.182336629890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0138: real time      1.0190
    EDDIAG:  cpu time      0.6520: real time      0.6574
  RMM-DIIS:  cpu time      3.1572: real time      3.1852
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2589: real time      5.3004

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) :-0.1225757E-02  (-0.1225403E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715839 magnetization       0.0000803

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  0.6306

  free energy =  -0.182336752465E+04  energy without entropy=  -0.182336752465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0348: real time      1.0404
    EDDIAG:  cpu time      0.6464: real time      0.6520
  RMM-DIIS:  cpu time      2.8681: real time      2.8925
    ORTHCH:  cpu time      0.1379: real time      0.1393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9835: real time      5.0225

 eigenvalue-minimisations  :  2787
 total energy-change (2. order) :-0.2541052E-03  (-0.2431581E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714097 magnetization       0.0000387

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6899
  0.6899  0.6899

  free energy =  -0.182336777876E+04  energy without entropy=  -0.182336777876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0139: real time      1.0187
    EDDIAG:  cpu time      0.6385: real time      0.6439
  RMM-DIIS:  cpu time      2.2610: real time      2.2802
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1986: real time      4.2304

 eigenvalue-minimisations  :  2061
 total energy-change (2. order) :-0.3432290E-04  (-0.3269918E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714097 magnetization       0.0000387

  free energy =  -0.182336781308E+04  energy without entropy=  -0.182336781308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0500: real time      0.0503
    FORNL :  cpu time      1.7840: real time      1.7982
    FORCOR:  cpu time      1.1952: real time      1.2014
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781308 eV

  energy  without entropy=    -1823.36781308  energy(sigma->0) =    -1823.36781308
 
 d Force = 0.6678754E-06[ 0.605E-06, 0.731E-06]  d Energy = 0.2088345E-05-0.142E-05
 d Force = 0.1008863E-03[ 0.100E-03, 0.102E-03]  d Ewald  = 0.1008863E-03-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2107: real time      1.2175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003164    0.001699
  FORCE total and by dimension    0.029421    0.003163
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367785 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.969
    WAVPRE:  cpu time      1.6086: real time      1.8082
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6674: real time      0.6727
     LOOP+:  cpu time     27.9050: real time     28.3154


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1653: real time      0.1673
    SETDIJ:  cpu time      1.0140: real time      1.0202
     EDDAV:  cpu time      5.3733: real time      5.4187
       DOS:  cpu time      0.0006: real time      0.1186
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      6.7043: real time      6.8770

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.5188252E-02  (-0.1018872E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6723274 magnetization       0.0000369

  free energy =  -0.182336259051E+04  energy without entropy=  -0.182336259051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2301: real time      0.2316
    SETDIJ:  cpu time      1.0156: real time      1.0206
    EDDIAG:  cpu time      0.6535: real time      0.6591
  RMM-DIIS:  cpu time      3.0434: real time      3.0703
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1502: real time      0.1514
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2336: real time      5.2749

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.3779325E-02  (-0.3779383E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714159 magnetization      -0.0000737

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  0.5562

  free energy =  -0.182336636983E+04  energy without entropy=  -0.182336636983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0152: real time      1.0203
    EDDIAG:  cpu time      0.6415: real time      0.6470
  RMM-DIIS:  cpu time      3.1407: real time      3.1720
    ORTHCH:  cpu time      0.1407: real time      0.1419
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1468: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2374: real time      5.2824

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.1336976E-02  (-0.1306330E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708074 magnetization       0.0000393

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5449
  0.5449  0.5449

  free energy =  -0.182336770681E+04  energy without entropy=  -0.182336770681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6419: real time      0.6476
  RMM-DIIS:  cpu time      2.3211: real time      2.3412
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2622: real time      4.2954

 eigenvalue-minimisations  :  2133
 total energy-change (2. order) :-0.8905774E-04  (-0.8385561E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708074 magnetization       0.0000393

  free energy =  -0.182336779587E+04  energy without entropy=  -0.182336779587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1439
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7198: real time      1.7329
    FORCOR:  cpu time      1.2289: real time      1.2363
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779587 eV

  energy  without entropy=    -1823.36779587  energy(sigma->0) =    -1823.36779587
 
 d Force = 0.6984385E-06[ 0.642E-06, 0.755E-06]  d Energy =-0.1721675E-04 0.179E-04
 d Force = 0.1331665E-03[ 0.132E-03, 0.134E-03]  d Ewald  = 0.1331667E-03-0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003286    0.001681
  FORCE total and by dimension    0.029118    0.003286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.11E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.980
    WAVPRE:  cpu time      0.4448: real time      0.5124
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6332: real time      0.6384
     LOOP+:  cpu time     26.9806: real time     27.3962


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      1.0184: real time      1.0234
     EDDAV:  cpu time      5.4724: real time      5.5182
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1478: real time      0.1488
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7913: real time      6.8447

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7123305E-02  (-0.4793134E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716519 magnetization       0.0002050

  free energy =  -0.182336058350E+04  energy without entropy=  -0.182336058350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6534: real time      0.6594
  RMM-DIIS:  cpu time      3.1015: real time      3.1281
    ORTHCH:  cpu time      0.1406: real time      0.1419
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2079: real time      5.2488

 eigenvalue-minimisations  :  3155
 total energy-change (2. order) :-0.5225890E-02  (-0.5226307E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711484 magnetization      -0.0002325

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5682
  0.5682

  free energy =  -0.182336580939E+04  energy without entropy=  -0.182336580939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6435: real time      0.6496
  RMM-DIIS:  cpu time      3.4129: real time      3.4426
    ORTHCH:  cpu time      0.1402: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5078: real time      5.5519

 eigenvalue-minimisations  :  3278
 total energy-change (2. order) :-0.1836385E-02  (-0.1779955E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707781 magnetization      -0.0001100

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5245
  0.5245  0.5245

  free energy =  -0.182336764578E+04  energy without entropy=  -0.182336764578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0136: real time      1.0191
    EDDIAG:  cpu time      0.6423: real time      0.6479
  RMM-DIIS:  cpu time      2.4073: real time      2.4283
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3490: real time      4.3835

 eigenvalue-minimisations  :  2257
 total energy-change (2. order) :-0.1408595E-03  (-0.1303848E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707781 magnetization      -0.0001100

  free energy =  -0.182336778664E+04  energy without entropy=  -0.182336778664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7290: real time      1.7432
    FORCOR:  cpu time      1.1959: real time      1.2020
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778664 eV

  energy  without entropy=    -1823.36778664  energy(sigma->0) =    -1823.36778664
 
 d Force = 0.7475229E-06[ 0.706E-06, 0.789E-06]  d Energy =-0.9228148E-05 0.998E-05
 d Force = 0.1632830E-03[ 0.162E-03, 0.164E-03]  d Ewald  = 0.1632831E-03-0.131E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2164


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003299    0.001660
  FORCE total and by dimension    0.028756    0.003299
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.984
    WAVPRE:  cpu time     12.5934: real time     13.0671
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6464: real time      0.6516
     LOOP+:  cpu time     39.5325: real time     40.2287


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1510
    SETDIJ:  cpu time      1.0193: real time      1.0244
     EDDAV:  cpu time      5.1404: real time      5.1866
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1515: real time      0.1525
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4643: real time      6.5183

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.6612798E-02  (-0.1776356E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720550 magnetization      -0.0006284

  free energy =  -0.182336103298E+04  energy without entropy=  -0.182336103298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2137: real time      0.2168
    SETDIJ:  cpu time      1.0443: real time      1.0497
    EDDIAG:  cpu time      0.6541: real time      0.6601
  RMM-DIIS:  cpu time      3.1725: real time      3.1999
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3724: real time      5.4161

 eigenvalue-minimisations  :  3245
 total energy-change (2. order) :-0.5079117E-02  (-0.5078463E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714203 magnetization      -0.0004737

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5852
  0.5852

  free energy =  -0.182336611210E+04  energy without entropy=  -0.182336611210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1490
    SETDIJ:  cpu time      1.0138: real time      1.0193
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      3.3110: real time      3.3618
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.3975: real time      5.4626

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1538778E-02  (-0.1469853E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710250 magnetization      -0.0002601

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5523
  0.5523  0.5523

  free energy =  -0.182336765088E+04  energy without entropy=  -0.182336765088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0135: real time      1.0189
    EDDIAG:  cpu time      0.6397: real time      0.6451
  RMM-DIIS:  cpu time      2.5720: real time      2.5942
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5116: real time      4.5471

 eigenvalue-minimisations  :  2427
 total energy-change (2. order) :-0.1370447E-03  (-0.1250600E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710250 magnetization      -0.0002601

  free energy =  -0.182336778792E+04  energy without entropy=  -0.182336778792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1426
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7196: real time      1.7335
    FORCOR:  cpu time      1.2017: real time      1.2080
    FORHAR:  cpu time      0.0610: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778792 eV

  energy  without entropy=    -1823.36778792  energy(sigma->0) =    -1823.36778792
 
 d Force = 0.7867636E-06[ 0.722E-06, 0.852E-06]  d Energy = 0.1283239E-05-0.496E-06
 d Force = 0.1924223E-03[ 0.192E-03, 0.193E-03]  d Ewald  = 0.1924219E-03 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003456    0.001631
  FORCE total and by dimension    0.028249    0.003456
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.965
    WAVPRE:  cpu time      0.4271: real time      0.5062
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6684: real time      0.6736
     LOOP+:  cpu time     27.2760: real time     27.6117


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1499
    SETDIJ:  cpu time      1.0161: real time      1.0217
     EDDAV:  cpu time      5.1342: real time      5.1762
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4496: real time      6.4999

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.4006782E-02  (-0.8010953E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6718884 magnetization       0.0002781

  free energy =  -0.182336364409E+04  energy without entropy=  -0.182336364409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6526: real time      0.6581
  RMM-DIIS:  cpu time      3.1382: real time      3.1693
    ORTHCH:  cpu time      0.1380: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2405: real time      5.2855

 eigenvalue-minimisations  :  3148
 total energy-change (2. order) :-0.3170360E-02  (-0.3168666E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714341 magnetization      -0.0000315

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  0.6168

  free energy =  -0.182336681445E+04  energy without entropy=  -0.182336681445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0143: real time      1.0195
    EDDIAG:  cpu time      0.6426: real time      0.6482
  RMM-DIIS:  cpu time      3.2176: real time      3.2458
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3100: real time      5.3522

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.8848630E-03  (-0.8381747E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711221 magnetization      -0.0000456

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6019
  0.6019  0.6019

  free energy =  -0.182336769932E+04  energy without entropy=  -0.182336769932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      1.3406: real time      1.3496
  RMM-DIIS:  cpu time      3.3643: real time      3.3880
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      6.0058: real time      6.0459

 eigenvalue-minimisations  :  2219
 total energy-change (2. order) :-0.9852622E-04  (-0.8900220E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711221 magnetization      -0.0000456

  free energy =  -0.182336779784E+04  energy without entropy=  -0.182336779784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      1.7374: real time      1.7506
    FORCOR:  cpu time      1.1931: real time      1.1993
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779784 eV

  energy  without entropy=    -1823.36779784  energy(sigma->0) =    -1823.36779784
 
 d Force = 0.7741979E-06[ 0.687E-06, 0.862E-06]  d Energy = 0.9922878E-05-0.915E-05
 d Force = 0.2183924E-03[ 0.217E-03, 0.219E-03]  d Ewald  = 0.2183928E-03-0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2319: real time      1.2383


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003606    0.001596
  FORCE total and by dimension    0.027651    0.003605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.965
    WAVPRE:  cpu time      0.4373: real time      0.5459
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6336: real time      0.6387
     LOOP+:  cpu time     28.5444: real time     28.8740


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1508
    SETDIJ:  cpu time      1.0179: real time      1.0228
     EDDAV:  cpu time      5.1954: real time      5.2378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.5143: real time      6.5643

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.6179317E-02  (-0.6558310E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711086 magnetization       0.0005083

  free energy =  -0.182336152000E+04  energy without entropy=  -0.182336152000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1609: real time      0.1642
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6565: real time      0.6622
  RMM-DIIS:  cpu time      3.0212: real time      3.0481
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.1409: real time      5.1839

 eigenvalue-minimisations  :  3015
 total energy-change (2. order) :-0.4710398E-02  (-0.4709561E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712549 magnetization       0.0003224

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5628
  0.5628

  free energy =  -0.182336623040E+04  energy without entropy=  -0.182336623040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1861: real time      0.1876
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6460: real time      0.6514
  RMM-DIIS:  cpu time      3.0868: real time      3.1134
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0025: real time      0.0136
    --------------------------------------------
      LOOP:  cpu time      5.2233: real time      5.2751

 eigenvalue-minimisations  :  2985
 total energy-change (2. order) :-0.1354991E-02  (-0.1269557E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711804 magnetization       0.0001021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5680
  0.5680  0.5680

  free energy =  -0.182336758539E+04  energy without entropy=  -0.182336758539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6430: real time      0.6484
  RMM-DIIS:  cpu time      2.4315: real time      2.4671
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3752: real time      4.4236

 eigenvalue-minimisations  :  2218
 total energy-change (2. order) :-0.1827943E-03  (-0.1629217E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711804 magnetization       0.0001021

  free energy =  -0.182336776818E+04  energy without entropy=  -0.182336776818E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1436
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7184: real time      1.7321
    FORCOR:  cpu time      1.1944: real time      1.2005
    FORHAR:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776818 eV

  energy  without entropy=    -1823.36776818  energy(sigma->0) =    -1823.36776818
 
 d Force = 0.7421175E-06[ 0.666E-06, 0.819E-06]  d Energy =-0.2966030E-04 0.304E-04
 d Force = 0.2414523E-03[ 0.241E-03, 0.242E-03]  d Ewald  = 0.2414522E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003694    0.001570
  FORCE total and by dimension    0.027189    0.003693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367768  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.963
    WAVPRE:  cpu time      0.4334: real time      0.5008
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6393: real time      0.6444
     LOOP+:  cpu time     26.7560: real time     27.0659


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0177: real time      1.0226
     EDDAV:  cpu time      5.5481: real time      5.5928
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1507: real time      0.1517
    MIXING:  cpu time      0.0030: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.8691: real time      6.9213

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.8648252E-02  (-0.2207779E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711571 magnetization       0.0002100

  free energy =  -0.182335893714E+04  energy without entropy=  -0.182335893714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1512: real time      0.1524
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6498: real time      0.6553
  RMM-DIIS:  cpu time      3.0040: real time      3.0291
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1082: real time      5.1474

 eigenvalue-minimisations  :  3044
 total energy-change (2. order) :-0.6671888E-02  (-0.6671524E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711613 magnetization       0.0003327

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5522
  0.5522

  free energy =  -0.182336560903E+04  energy without entropy=  -0.182336560903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0160: real time      1.0216
    EDDIAG:  cpu time      0.6688: real time      0.6742
  RMM-DIIS:  cpu time      3.1898: real time      3.2167
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3095: real time      5.3505

 eigenvalue-minimisations  :  3103
 total energy-change (2. order) :-0.1986219E-02  (-0.1898647E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709692 magnetization       0.0001833

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5558
  0.5558  0.5558

  free energy =  -0.182336759524E+04  energy without entropy=  -0.182336759524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0153: real time      1.0205
    EDDIAG:  cpu time      0.6395: real time      0.6452
  RMM-DIIS:  cpu time      2.5126: real time      2.5338
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4531: real time      4.4875

 eigenvalue-minimisations  :  2353
 total energy-change (2. order) :-0.1804934E-03  (-0.1623812E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709692 magnetization       0.0001833

  free energy =  -0.182336777574E+04  energy without entropy=  -0.182336777574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7533: real time      1.7681
    FORCOR:  cpu time      1.1940: real time      1.2003
    FORHAR:  cpu time      0.0620: real time      0.0622
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777574 eV

  energy  without entropy=    -1823.36777574  energy(sigma->0) =    -1823.36777574
 
 d Force = 0.7414074E-06[ 0.691E-06, 0.792E-06]  d Energy = 0.7554525E-05-0.681E-05
 d Force = 0.2610453E-03[ 0.260E-03, 0.262E-03]  d Ewald  = 0.2610452E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003658    0.001551
  FORCE total and by dimension    0.026872    0.003658
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367776  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.978
    WAVPRE:  cpu time      0.4368: real time      0.4986
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6321: real time      0.6376
     LOOP+:  cpu time     27.2702: real time     27.5460


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1497
    SETDIJ:  cpu time      1.0168: real time      1.0218
     EDDAV:  cpu time      7.2809: real time      7.3393
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1623: real time      0.1632
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.6125: real time      8.6783

 eigenvalue-minimisations  :  4746
 total energy-change (2. order) : 0.1096589E+01  (-0.6167324E+01)
 number of electron    1199.9999723 magnetization       0.0000001
 augmentation part      -31.6333314 magnetization      -0.0392678

  free energy =  -0.182227100650E+04  energy without entropy=  -0.182227100650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1504
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6508: real time      0.6562
  RMM-DIIS:  cpu time      3.2879: real time      3.3160
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1477: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3906: real time      5.4322

 eigenvalue-minimisations  :  3383
 total energy-change (2. order) :-0.8934523E+00  (-0.8934738E+00)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6532943 magnetization      -0.0165968

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4782
  0.4782

  free energy =  -0.182316445883E+04  energy without entropy=  -0.182316445883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1612: real time      0.1650
    SETDIJ:  cpu time      1.0149: real time      1.0201
    EDDIAG:  cpu time      0.7315: real time      0.7376
  RMM-DIIS:  cpu time      3.5058: real time      3.5358
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6992: real time      5.7462

 eigenvalue-minimisations  :  3577
 total energy-change (2. order) :-0.1902640E+00  (-0.1760744E+00)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6663337 magnetization      -0.0023081

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176  0.6176

  free energy =  -0.182335472281E+04  energy without entropy=  -0.182335472281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1826: real time      0.1839
    SETDIJ:  cpu time      1.0144: real time      1.0192
    EDDIAG:  cpu time      0.6440: real time      0.6494
  RMM-DIIS:  cpu time      3.1250: real time      3.1512
    ORTHCH:  cpu time      0.1339: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2502: real time      5.2953

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.1111141E-01  (-0.9253973E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6693913 magnetization      -0.0003548

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6900  0.6900  0.4627

  free energy =  -0.182336583422E+04  energy without entropy=  -0.182336583422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2042: real time      0.2057
    SETDIJ:  cpu time      1.0140: real time      1.0195
    EDDIAG:  cpu time      0.6442: real time      0.6497
  RMM-DIIS:  cpu time      2.9118: real time      2.9368
    ORTHCH:  cpu time      0.1387: real time      0.1399
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0622: real time      5.1019

 eigenvalue-minimisations  :  2954
 total energy-change (2. order) :-0.1754033E-02  (-0.1710045E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6704166 magnetization      -0.0000358

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.8051  0.8051  0.4770  0.4770

  free energy =  -0.182336758825E+04  energy without entropy=  -0.182336758825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      2.7085: real time      2.7311
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6496: real time      4.6848

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1738262E-03  (-0.1580554E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6704166 magnetization      -0.0000358

  free energy =  -0.182336776208E+04  energy without entropy=  -0.182336776208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.001   0.001  -0.000   0.002
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7761: real time      1.7906
    FORCOR:  cpu time      1.1952: real time      1.2011
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776208 eV

  energy  without entropy=    -1823.36776208  energy(sigma->0) =    -1823.36776208
 
 d Force = 0.7328846E-06[ 0.650E-06, 0.815E-06]  d Energy =-0.1366239E-04 0.144E-04
 d Force = 0.2774315E-03[ 0.277E-03, 0.278E-03]  d Ewald  = 0.2774310E-03 0.524E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2092: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003621    0.001564
  FORCE total and by dimension    0.027087    0.003616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367762  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367728 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.947
    WAVPRE:  cpu time      0.4379: real time      0.4883
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6295: real time      0.6347
     LOOP+:  cpu time     40.2443: real time     40.6099


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1476
    SETDIJ:  cpu time      1.0178: real time      1.0223
     EDDAV:  cpu time      5.4579: real time      5.5040
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1520: real time      0.1529
    MIXING:  cpu time      0.0043: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      6.7796: real time      6.8329

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) : 0.1993969E-01  (-0.1319692E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6702825 magnetization      -0.0002742

  free energy =  -0.182334764856E+04  energy without entropy=  -0.182334764856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6514: real time      0.6568
  RMM-DIIS:  cpu time      3.2353: real time      3.2625
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3335: real time      5.3739

 eigenvalue-minimisations  :  3335
 total energy-change (2. order) :-0.1519244E-01  (-0.1515321E-01)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6703563 magnetization      -0.0000962

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605

  free energy =  -0.182336284100E+04  energy without entropy=  -0.182336284100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0164: real time      1.0209
    EDDIAG:  cpu time      0.6471: real time      0.6526
  RMM-DIIS:  cpu time      3.5992: real time      3.6361
    ORTHCH:  cpu time      0.1379: real time      0.1391
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1456: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6979: real time      5.7481

 eigenvalue-minimisations  :  3639
 total energy-change (2. order) :-0.4505537E-02  (-0.4276901E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702015 magnetization      -0.0000518

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4050
  2.1817  0.6283

  free energy =  -0.182336734653E+04  energy without entropy=  -0.182336734653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0152: real time      1.0198
    EDDIAG:  cpu time      0.6443: real time      0.6496
  RMM-DIIS:  cpu time      2.9633: real time      2.9883
    ORTHCH:  cpu time      0.1772: real time      0.1784
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1646: real time      0.1656
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1142: real time      5.1525

 eigenvalue-minimisations  :  2951
 total energy-change (2. order) :-0.3790715E-03  (-0.3505181E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6727435 magnetization      -0.0000262

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2292
  2.4134  0.6655  0.6089

  free energy =  -0.182336772561E+04  energy without entropy=  -0.182336772561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1512
    SETDIJ:  cpu time      1.0155: real time      1.0204
    EDDIAG:  cpu time      0.6405: real time      0.6459
  RMM-DIIS:  cpu time      2.5797: real time      2.6017
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5236: real time      4.5583

 eigenvalue-minimisations  :  2511
 total energy-change (2. order) :-0.8300492E-04  (-0.7514466E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6727435 magnetization      -0.0000262

  free energy =  -0.182336780861E+04  energy without entropy=  -0.182336780861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000  -0.000
  278        0.000  -0.000   0.000   0.000
  279        0.000  -0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000  -0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1437
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7317: real time      1.7468
    FORCOR:  cpu time      1.1944: real time      1.2001
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780861 eV

  energy  without entropy=    -1823.36780861  energy(sigma->0) =    -1823.36780861
 
 d Force = 0.6847732E-06[ 0.582E-06, 0.787E-06]  d Energy = 0.4653409E-04-0.458E-04
 d Force = 0.2875466E-03[ 0.287E-03, 0.288E-03]  d Ewald  = 0.2875469E-03-0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003805    0.001497
  FORCE total and by dimension    0.025920    0.003804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.724 BETA=-0.728
    WAVPRE:  cpu time      0.4323: real time      0.4862
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6298: real time      0.6350
     LOOP+:  cpu time     32.9535: real time     33.2744


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0191: real time      1.0238
     EDDAV:  cpu time      5.3384: real time      5.3848
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1476: real time      0.1484
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6570: real time      6.7105

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.1476158E-01  (-0.1213783E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6750268 magnetization      -0.0009723

  free energy =  -0.182335296403E+04  energy without entropy=  -0.182335296403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1657: real time      0.1699
    SETDIJ:  cpu time      1.0161: real time      1.0213
    EDDIAG:  cpu time      0.6489: real time      0.6545
  RMM-DIIS:  cpu time      3.3438: real time      3.3719
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4615: real time      5.5068

 eigenvalue-minimisations  :  3396
 total energy-change (2. order) :-0.1138151E-01  (-0.1137907E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711320 magnetization      -0.0002880

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553

  free energy =  -0.182336434554E+04  energy without entropy=  -0.182336434554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0152: real time      1.0204
    EDDIAG:  cpu time      0.6426: real time      0.6480
  RMM-DIIS:  cpu time      3.6425: real time      3.6760
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7350: real time      5.7823

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.3187103E-02  (-0.3079362E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695944 magnetization      -0.0000213

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3711
  2.1139  0.6282

  free energy =  -0.182336753264E+04  energy without entropy=  -0.182336753264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0228: real time      1.0279
    EDDIAG:  cpu time      0.7676: real time      0.7736
  RMM-DIIS:  cpu time      2.9109: real time      2.9356
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1472: real time      0.1482
    MIXING:  cpu time      0.0025: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      5.1375: real time      5.1794

 eigenvalue-minimisations  :  2885
 total energy-change (2. order) :-0.2185849E-03  (-0.2263122E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6723921 magnetization       0.0001789

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2329
  2.4100  0.6606  0.6281

  free energy =  -0.182336775122E+04  energy without entropy=  -0.182336775122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1604
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.6522: real time      0.6578
  RMM-DIIS:  cpu time      2.4873: real time      2.5087
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4495: real time      4.4853

 eigenvalue-minimisations  :  2406
 total energy-change (2. order) :-0.6252572E-04  (-0.5829928E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6723921 magnetization       0.0001789

  free energy =  -0.182336781375E+04  energy without entropy=  -0.182336781375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7205: real time      1.7343
    FORCOR:  cpu time      1.1948: real time      1.2008
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781375 eV

  energy  without entropy=    -1823.36781375  energy(sigma->0) =    -1823.36781375
 
 d Force = 0.6134505E-06[ 0.530E-06, 0.697E-06]  d Energy = 0.5140224E-05-0.453E-05
 d Force = 0.2971695E-03[ 0.296E-03, 0.298E-03]  d Ewald  = 0.2971695E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2166


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003809    0.001476
  FORCE total and by dimension    0.025572    0.003806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
    WAVPRE:  cpu time      0.4412: real time      0.5003
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.20 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6303: real time      0.6353
     LOOP+:  cpu time     32.9430: real time     33.2659


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0194: real time      1.0242
     EDDAV:  cpu time      7.3315: real time      7.3912
       DOS:  cpu time      0.0256: real time      0.0260
    CHARGE:  cpu time      0.1582: real time      0.1593
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.6841: real time      8.7515

 eigenvalue-minimisations  :  4854
 total energy-change (2. order) : 0.2207638E+00  (-0.9385108E-01)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6612095 magnetization       0.0112220

  free energy =  -0.182314698743E+04  energy without entropy=  -0.182314698743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0148: real time      1.0199
    EDDIAG:  cpu time      0.6508: real time      0.6562
  RMM-DIIS:  cpu time      4.3790: real time      4.4167
    ORTHCH:  cpu time      0.1525: real time      0.1536
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1488: real time      0.1497
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4983: real time      6.5498

 eigenvalue-minimisations  :  3445
 total energy-change (2. order) :-0.1718642E+00  (-0.1718806E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6671232 magnetization       0.0029961

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5748
  0.5748

  free energy =  -0.182331885158E+04  energy without entropy=  -0.182331885158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1503
    SETDIJ:  cpu time      1.0199: real time      1.0250
    EDDIAG:  cpu time      0.6468: real time      0.6523
  RMM-DIIS:  cpu time      3.5436: real time      3.5741
    ORTHCH:  cpu time      0.1295: real time      0.4380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6386: real time      5.9904

 eigenvalue-minimisations  :  3583
 total energy-change (2. order) :-0.4499781E-01  (-0.4046172E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691068 magnetization       0.0001387

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5777
  0.5777  0.5777

  free energy =  -0.182336384938E+04  energy without entropy=  -0.182336384938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0245: real time      1.0294
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      3.0254: real time      3.0509
    ORTHCH:  cpu time      0.1385: real time      0.1398
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1260: real time      5.1655

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) :-0.3419333E-02  (-0.2955260E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704885 magnetization      -0.0002377

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  0.8938  0.8938  0.6117

  free energy =  -0.182336726872E+04  energy without entropy=  -0.182336726872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6414: real time      0.6467
  RMM-DIIS:  cpu time      2.8070: real time      2.8308
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1453: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8997: real time      4.9390

 eigenvalue-minimisations  :  2778
 total energy-change (2. order) :-0.4720380E-03  (-0.4465119E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715184 magnetization      -0.0002962

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9517
  1.5374  0.8361  0.8361  0.5972

  free energy =  -0.182336774075E+04  energy without entropy=  -0.182336774075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.6419: real time      0.6474
  RMM-DIIS:  cpu time      2.4501: real time      2.4711
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3909: real time      4.4249

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) :-0.7142690E-04  (-0.6295385E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715184 magnetization      -0.0002962

  free energy =  -0.182336781218E+04  energy without entropy=  -0.182336781218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7241: real time      1.7379
    FORCOR:  cpu time      1.1746: real time      1.2009
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781218 eV

  energy  without entropy=    -1823.36781218  energy(sigma->0) =    -1823.36781218
 
 d Force = 0.5827210E-06[ 0.522E-06, 0.644E-06]  d Energy =-0.1569759E-05 0.215E-05
 d Force = 0.3030674E-03[ 0.302E-03, 0.304E-03]  d Ewald  = 0.3030672E-03 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2098: real time      1.2164


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003784    0.001454
  FORCE total and by dimension    0.025190    0.003782
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.964
    WAVPRE:  cpu time      0.4311: real time      0.4958
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135684.20 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6372
     LOOP+:  cpu time     40.7447: real time     41.4597


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1488
    SETDIJ:  cpu time      1.0172: real time      1.0222
     EDDAV:  cpu time      5.5292: real time      5.5744
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1476: real time      0.1486
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      6.8477: real time      6.9005

 eigenvalue-minimisations  :  3348
 total energy-change (2. order) : 0.1456389E-01  (-0.9738344E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710047 magnetization       0.0003638

  free energy =  -0.182335317686E+04  energy without entropy=  -0.182335317686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6546: real time      0.6601
  RMM-DIIS:  cpu time      3.1905: real time      3.2174
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2921: real time      5.3326

 eigenvalue-minimisations  :  3279
 total energy-change (2. order) :-0.1120035E-01  (-0.1120157E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708022 magnetization       0.0004153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5241
  0.5241

  free energy =  -0.182336437721E+04  energy without entropy=  -0.182336437721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1586: real time      0.1630
    SETDIJ:  cpu time      1.0138: real time      1.0182
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      3.3216: real time      3.3512
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4222: real time      5.4680

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.3141956E-02  (-0.3007879E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705826 magnetization       0.0000286

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5446
  0.5446  0.5446

  free energy =  -0.182336751917E+04  energy without entropy=  -0.182336751917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6459: real time      0.6511
  RMM-DIIS:  cpu time      2.6884: real time      2.7112
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7807: real time      4.8167

 eigenvalue-minimisations  :  2601
 total energy-change (2. order) :-0.2432902E-03  (-0.2210098E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710137 magnetization       0.0000332

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.7464  0.7464  0.5014

  free energy =  -0.182336776246E+04  energy without entropy=  -0.182336776246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0158: real time      1.0206
    EDDIAG:  cpu time      0.6385: real time      0.6438
  RMM-DIIS:  cpu time      2.3586: real time      2.3788
    ORTHCH:  cpu time      0.2836: real time      0.2860
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4448: real time      4.4787

 eigenvalue-minimisations  :  2187
 total energy-change (2. order) :-0.5514867E-04  (-0.5289752E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710137 magnetization       0.0000332

  free energy =  -0.182336781760E+04  energy without entropy=  -0.182336781760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1441
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7291: real time      1.7423
    FORCOR:  cpu time      1.1928: real time      1.1985
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781760 eV

  energy  without entropy=    -1823.36781760  energy(sigma->0) =    -1823.36781760
 
 d Force = 0.5313190E-06[ 0.430E-06, 0.633E-06]  d Energy = 0.5423833E-05-0.489E-05
 d Force = 0.3042185E-03[ 0.303E-03, 0.305E-03]  d Ewald  = 0.3042188E-03-0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003818    0.001437
  FORCE total and by dimension    0.024883    0.003815
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.966
    WAVPRE:  cpu time      0.4433: real time      0.5257
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135682.49 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6323: real time      0.6380
     LOOP+:  cpu time     32.3013: real time     32.6605


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1520
    SETDIJ:  cpu time      1.0167: real time      1.0215
     EDDAV:  cpu time      5.8876: real time      5.9337
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1552: real time      0.1563
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.2143: real time      7.2678

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.2058686E-01  (-0.2163135E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6688813 magnetization      -0.0028809

  free energy =  -0.182334717559E+04  energy without entropy=  -0.182334717559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1597: real time      0.1610
    SETDIJ:  cpu time      1.0151: real time      1.0197
    EDDIAG:  cpu time      0.6513: real time      0.6566
  RMM-DIIS:  cpu time      3.2090: real time      3.2364
    ORTHCH:  cpu time      0.1383: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1492: real time      0.1502
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3265: real time      5.3670

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) :-0.1701607E-01  (-0.1701733E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702005 magnetization      -0.0012863

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5218
  0.5218

  free energy =  -0.182336419167E+04  energy without entropy=  -0.182336419167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0133: real time      1.0186
    EDDIAG:  cpu time      0.7309: real time      0.7376
  RMM-DIIS:  cpu time      3.2215: real time      3.2493
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3996: real time      5.4426

 eigenvalue-minimisations  :  3257
 total energy-change (2. order) :-0.3166588E-02  (-0.2829316E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707023 magnetization      -0.0004677

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5488
  0.5488  0.5488

  free energy =  -0.182336735826E+04  energy without entropy=  -0.182336735826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0146: real time      1.0194
    EDDIAG:  cpu time      0.6405: real time      0.6458
  RMM-DIIS:  cpu time      2.5391: real time      2.5609
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1458: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.6282: real time      4.6632

 eigenvalue-minimisations  :  2429
 total energy-change (2. order) :-0.3746215E-03  (-0.3135876E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711246 magnetization      -0.0002383

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.7624  0.7624  0.4966

  free energy =  -0.182336773288E+04  energy without entropy=  -0.182336773288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1763: real time      0.1795
    SETDIJ:  cpu time      1.0135: real time      1.0187
    EDDIAG:  cpu time      0.8630: real time      0.8740
  RMM-DIIS:  cpu time      2.3283: real time      2.3482
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5188: real time      4.5591

 eigenvalue-minimisations  :  2090
 total energy-change (2. order) :-0.7584293E-04  (-0.7044598E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711246 magnetization      -0.0002383

  free energy =  -0.182336780872E+04  energy without entropy=  -0.182336780872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000   0.000
  291        0.000  -0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7267: real time      1.7401
    FORCOR:  cpu time      1.1927: real time      1.1991
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780872 eV

  energy  without entropy=    -1823.36780872  energy(sigma->0) =    -1823.36780872
 
 d Force = 0.4557205E-06[ 0.370E-06, 0.541E-06]  d Energy =-0.8884774E-05 0.934E-05
 d Force = 0.3033620E-03[ 0.303E-03, 0.304E-03]  d Ewald  = 0.3033620E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003861    0.001419
  FORCE total and by dimension    0.024579    0.003860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.962
    WAVPRE:  cpu time     12.6023: real time     13.1340
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135682.37 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6349: real time      0.6402
     LOOP+:  cpu time     44.7571: real time     45.5520


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0186: real time      1.0238
     EDDAV:  cpu time      5.3399: real time      5.3841
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.6586: real time      6.7105

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) : 0.1082852E-01  (-0.3452449E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699975 magnetization       0.0005334

  free energy =  -0.182335690436E+04  energy without entropy=  -0.182335690436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1504
    SETDIJ:  cpu time      1.0148: real time      1.0198
    EDDIAG:  cpu time      0.7873: real time      0.7934
  RMM-DIIS:  cpu time      4.0559: real time      4.0846
    ORTHCH:  cpu time      0.1407: real time      0.1417
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.2971: real time      6.3402

 eigenvalue-minimisations  :  2881
 total energy-change (2. order) :-0.8798590E-02  (-0.8797928E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707767 magnetization      -0.0000662

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5514
  0.5514

  free energy =  -0.182336570295E+04  energy without entropy=  -0.182336570295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6398: real time      0.6454
  RMM-DIIS:  cpu time      3.6749: real time      3.7024
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7642: real time      5.8058

 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.1835468E-02  (-0.1615679E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710867 magnetization      -0.0001425

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6035
  0.6035  0.6035

  free energy =  -0.182336753842E+04  energy without entropy=  -0.182336753842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6412: real time      0.6468
  RMM-DIIS:  cpu time      2.4159: real time      2.4364
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.5047: real time      4.5390

 eigenvalue-minimisations  :  2183
 total energy-change (2. order) :-0.2294902E-03  (-0.1851795E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713792 magnetization      -0.0001281

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  0.8621  0.8621  0.5519

  free energy =  -0.182336776791E+04  energy without entropy=  -0.182336776791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      2.1969: real time      2.2160
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1361: real time      4.1678

 eigenvalue-minimisations  :  1847
 total energy-change (2. order) :-0.4976518E-04  (-0.4543703E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713792 magnetization      -0.0001281

  free energy =  -0.182336781767E+04  energy without entropy=  -0.182336781767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7481: real time      1.7881
    FORCOR:  cpu time      1.1947: real time      1.2008
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781767 eV

  energy  without entropy=    -1823.36781767  energy(sigma->0) =    -1823.36781767
 
 d Force = 0.3733584E-06[ 0.266E-06, 0.480E-06]  d Energy = 0.8954463E-05-0.858E-05
 d Force = 0.2963996E-03[ 0.296E-03, 0.297E-03]  d Ewald  = 0.2963997E-03-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2229: real time      1.2294


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003818    0.001419
  FORCE total and by dimension    0.024582    0.003814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
    WAVPRE:  cpu time      0.4396: real time      0.5407
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135681.83 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6335: real time      0.6386
     LOOP+:  cpu time     32.9068: real time     33.2951


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0177: real time      1.0227
     EDDAV:  cpu time      5.1974: real time      5.2422
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1466: real time      0.1474
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.5143: real time      6.5666

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) : 0.4250262E-02  (-0.1321551E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717275 magnetization      -0.0000266

  free energy =  -0.182336351765E+04  energy without entropy=  -0.182336351765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1765: real time      0.1812
    SETDIJ:  cpu time      1.0181: real time      1.0228
    EDDIAG:  cpu time      0.6558: real time      0.6611
  RMM-DIIS:  cpu time      3.0068: real time      3.0318
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1442: real time      5.1861

 eigenvalue-minimisations  :  3047
 total energy-change (2. order) :-0.3313084E-02  (-0.3312537E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715107 magnetization      -0.0000940

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6002
  0.6002

  free energy =  -0.182336683073E+04  energy without entropy=  -0.182336683073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0157: real time      1.0205
    EDDIAG:  cpu time      0.7966: real time      0.8024
  RMM-DIIS:  cpu time      3.0904: real time      3.1171
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3366: real time      5.3771

 eigenvalue-minimisations  :  2991
 total energy-change (2. order) :-0.8735784E-03  (-0.8097091E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712804 magnetization      -0.0000198

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6100
  0.6100  0.6100

  free energy =  -0.182336770431E+04  energy without entropy=  -0.182336770431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0159: real time      1.0207
    EDDIAG:  cpu time      0.6548: real time      0.6601
  RMM-DIIS:  cpu time      2.3737: real time      2.3934
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3284: real time      4.3605

 eigenvalue-minimisations  :  2173
 total energy-change (2. order) :-0.9845460E-04  (-0.8340350E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712804 magnetization      -0.0000198

  free energy =  -0.182336780276E+04  energy without entropy=  -0.182336780276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1432: real time      0.1441
    FORLOC:  cpu time      0.0496: real time      0.0499
    FORNL :  cpu time      1.7216: real time      1.7355
    FORCOR:  cpu time      1.1954: real time      1.2009
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780276 eV

  energy  without entropy=    -1823.36780276  energy(sigma->0) =    -1823.36780276
 
 d Force = 0.3078556E-06[ 0.232E-06, 0.384E-06]  d Energy =-0.1491034E-04 0.152E-04
 d Force = 0.2848117E-03[ 0.284E-03, 0.286E-03]  d Ewald  = 0.2848116E-03 0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2221: real time      1.2552


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003732    0.001410
  FORCE total and by dimension    0.024422    0.003726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.903 BETA=-0.907
    WAVPRE:  cpu time      0.4381: real time      0.5022
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135681.33 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6304: real time      0.6354
     LOOP+:  cpu time     26.8393: real time     27.1400


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1489
    SETDIJ:  cpu time      1.0195: real time      1.0241
     EDDAV:  cpu time      8.6498: real time      8.7199
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1495: real time      0.1504
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      9.9714: real time     10.0485

 eigenvalue-minimisations  :  5844
 total energy-change (2. order) : 0.2057182E+00  (-0.6369072E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6503475 magnetization       0.0175596

  free energy =  -0.182316198614E+04  energy without entropy=  -0.182316198614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0169: real time      1.0215
    EDDIAG:  cpu time      0.6522: real time      0.6575
  RMM-DIIS:  cpu time      3.3304: real time      3.3586
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4354: real time      5.4768

 eigenvalue-minimisations  :  3439
 total energy-change (2. order) :-0.1624793E+00  (-0.1625067E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6636257 magnetization       0.0080565

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5033
  0.5033

  free energy =  -0.182332446544E+04  energy without entropy=  -0.182332446544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0154: real time      1.0202
    EDDIAG:  cpu time      0.6436: real time      0.6490
  RMM-DIIS:  cpu time      3.6628: real time      3.6936
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7588: real time      5.8029

 eigenvalue-minimisations  :  3734
 total energy-change (2. order) :-0.3947399E-01  (-0.3627483E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693803 magnetization       0.0026324

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791  0.5791

  free energy =  -0.182336393944E+04  energy without entropy=  -0.182336393944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1591: real time      0.1604
    SETDIJ:  cpu time      1.0160: real time      1.0207
    EDDIAG:  cpu time      0.6588: real time      0.6643
  RMM-DIIS:  cpu time      3.3241: real time      3.3527
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4438: real time      5.4860

 eigenvalue-minimisations  :  3371
 total energy-change (2. order) :-0.3198124E-02  (-0.2955111E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705066 magnetization       0.0011252

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.7147  0.7147  0.4695

  free energy =  -0.182336713756E+04  energy without entropy=  -0.182336713756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0153: real time      1.0202
    EDDIAG:  cpu time      0.6935: real time      0.7254
  RMM-DIIS:  cpu time      2.8893: real time      2.9136
    ORTHCH:  cpu time      0.1374: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0322: real time      5.0963

 eigenvalue-minimisations  :  2859
 total energy-change (2. order) :-0.5663632E-03  (-0.5370195E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710099 magnetization       0.0006579

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.8428  0.8428  0.4808  0.4808

  free energy =  -0.182336770392E+04  energy without entropy=  -0.182336770392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1521
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.6425: real time      0.6479
  RMM-DIIS:  cpu time      2.4175: real time      2.4380
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3654: real time      4.3983

 eigenvalue-minimisations  :  2323
 total energy-change (2. order) :-0.9332554E-04  (-0.8435941E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710099 magnetization       0.0006579

  free energy =  -0.182336779725E+04  energy without entropy=  -0.182336779725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1452: real time      0.1461
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7589: real time      1.7720
    FORCOR:  cpu time      1.1980: real time      1.2037
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779725 eV

  energy  without entropy=    -1823.36779725  energy(sigma->0) =    -1823.36779725
 
 d Force = 0.2956378E-06[ 0.243E-06, 0.348E-06]  d Energy =-0.5513546E-05 0.581E-05
 d Force = 0.2716724E-03[ 0.271E-03, 0.272E-03]  d Ewald  = 0.2716722E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2121: real time      1.2183


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003773    0.001415
  FORCE total and by dimension    0.024500    0.003770
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.957
    WAVPRE:  cpu time      0.4406: real time      0.4956
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135681.02 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6324: real time      0.6376
     LOOP+:  cpu time     41.5574: real time     41.9678


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0196: real time      1.0244
     EDDAV:  cpu time      7.4314: real time      7.4900
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1492: real time      0.1501
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      8.7541: real time      8.8199

 eigenvalue-minimisations  :  4860
 total energy-change (2. order) : 0.3151257E+00  (-0.1532960E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6670669 magnetization      -0.0024020

  free energy =  -0.182305257826E+04  energy without entropy=  -0.182305257826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2036: real time      0.2049
    SETDIJ:  cpu time      1.0163: real time      1.0209
    EDDIAG:  cpu time      0.6540: real time      0.6594
  RMM-DIIS:  cpu time      3.3157: real time      3.3437
    ORTHCH:  cpu time      0.1420: real time      0.1433
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4820: real time      5.5235

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.2548591E+00  (-0.2548894E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6650659 magnetization       0.0035772

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4866
  0.4866

  free energy =  -0.182330743738E+04  energy without entropy=  -0.182330743738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1510
    SETDIJ:  cpu time      1.0165: real time      1.0211
    EDDIAG:  cpu time      0.6416: real time      0.6469
  RMM-DIIS:  cpu time      3.6088: real time      3.6411
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7040: real time      5.7494

 eigenvalue-minimisations  :  3661
 total energy-change (2. order) :-0.5317066E-01  (-0.4470347E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6638737 magnetization       0.0034306

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5344
  0.5344  0.5344

  free energy =  -0.182336060804E+04  energy without entropy=  -0.182336060804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1598
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.6405: real time      0.6459
  RMM-DIIS:  cpu time      3.2654: real time      3.2934
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1479: real time      0.1489
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3668: real time      5.4099

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) :-0.6215831E-02  (-0.5724307E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6663400 magnetization       0.0025638

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6813  0.6813  0.4659

  free energy =  -0.182336682387E+04  energy without entropy=  -0.182336682387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      0.9948: real time      1.0206
    EDDIAG:  cpu time      0.6383: real time      0.6439
  RMM-DIIS:  cpu time      2.9843: real time      3.0094
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1482: real time      0.1493
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.0544: real time      5.1141

 eigenvalue-minimisations  :  3001
 total energy-change (2. order) :-0.8279800E-03  (-0.8048995E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6683894 magnetization       0.0019241

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  1.0333  1.0333  0.5335  0.5335

  free energy =  -0.182336765185E+04  energy without entropy=  -0.182336765185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6405: real time      0.6498
  RMM-DIIS:  cpu time      2.6145: real time      2.6367
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5569: real time      4.5955

 eigenvalue-minimisations  :  2538
 total energy-change (2. order) :-0.1370366E-03  (-0.1285036E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6683894 magnetization       0.0019241

  free energy =  -0.182336778889E+04  energy without entropy=  -0.182336778889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7384: real time      1.7524
    FORCOR:  cpu time      1.1935: real time      1.1997
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778889 eV

  energy  without entropy=    -1823.36778889  energy(sigma->0) =    -1823.36778889
 
 d Force = 0.2881217E-06[ 0.213E-06, 0.363E-06]  d Energy =-0.8361421E-05 0.865E-05
 d Force = 0.2545393E-03[ 0.254E-03, 0.255E-03]  d Ewald  = 0.2545395E-03-0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003702    0.001410
  FORCE total and by dimension    0.024421    0.003696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.939
    WAVPRE:  cpu time      0.4386: real time      0.4958
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135680.33 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6340
     LOOP+:  cpu time     40.4352: real time     40.8379


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0162: real time      1.0214
     EDDAV:  cpu time      5.6909: real time      5.7384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1488: real time      0.1498
    MIXING:  cpu time      0.0050: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      7.0091: real time      7.0642

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.2791794E-01  (-0.1398202E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6727973 magnetization       0.0019286

  free energy =  -0.182333973391E+04  energy without entropy=  -0.182333973391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0153: real time      1.0205
    EDDIAG:  cpu time      0.6517: real time      0.6574
  RMM-DIIS:  cpu time      3.3887: real time      3.4178
    ORTHCH:  cpu time      0.1374: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4900: real time      5.5332

 eigenvalue-minimisations  :  3481
 total energy-change (2. order) :-0.2169315E-01  (-0.2169942E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706523 magnetization       0.0023289

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.6274

  free energy =  -0.182336142706E+04  energy without entropy=  -0.182336142706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6450: real time      0.6507
  RMM-DIIS:  cpu time      3.7710: real time      3.8030
    ORTHCH:  cpu time      0.1391: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8650: real time      5.9111

 eigenvalue-minimisations  :  3751
 total energy-change (2. order) :-0.5680579E-02  (-0.5412191E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697549 magnetization       0.0011843

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  0.6263  0.6263

  free energy =  -0.182336710764E+04  energy without entropy=  -0.182336710764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1593: real time      0.1637
    SETDIJ:  cpu time      1.0155: real time      1.0204
    EDDIAG:  cpu time      0.6449: real time      0.6505
  RMM-DIIS:  cpu time      2.9818: real time      3.0171
    ORTHCH:  cpu time      0.1559: real time      0.1572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1710: real time      0.1720
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1321: real time      5.1845

 eigenvalue-minimisations  :  2989
 total energy-change (2. order) :-0.5597367E-03  (-0.5142083E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706778 magnetization       0.0007090

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8503
  1.0559  0.9030  0.5920

  free energy =  -0.182336766737E+04  energy without entropy=  -0.182336766737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0155: real time      1.0205
    EDDIAG:  cpu time      0.6392: real time      0.6447
  RMM-DIIS:  cpu time      2.7010: real time      2.7236
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6402: real time      4.6756

 eigenvalue-minimisations  :  2577
 total energy-change (2. order) :-0.1285559E-03  (-0.1263962E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706778 magnetization       0.0007090

  free energy =  -0.182336779593E+04  energy without entropy=  -0.182336779593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1519: real time      0.1535
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7224: real time      1.7356
    FORCOR:  cpu time      1.1939: real time      1.1999
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779593 eV

  energy  without entropy=    -1823.36779593  energy(sigma->0) =    -1823.36779593
 
 d Force = 0.2483657E-06[ 0.160E-06, 0.337E-06]  d Energy = 0.7040115E-05-0.679E-05
 d Force = 0.2330253E-03[ 0.232E-03, 0.234E-03]  d Ewald  = 0.2330254E-03-0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2016: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003663    0.001405
  FORCE total and by dimension    0.024342    0.003659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.960
    WAVPRE:  cpu time      0.4361: real time      0.4930
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135679.70 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6331: real time      0.6387
     LOOP+:  cpu time     33.6725: real time     34.0133


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1489
    SETDIJ:  cpu time      1.0193: real time      1.0242
     EDDAV:  cpu time      5.7155: real time      5.7723
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1553: real time      0.1562
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.0414: real time      7.1057

 eigenvalue-minimisations  :  3558
 total energy-change (2. order) : 0.3494185E-01  (-0.3824892E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6752477 magnetization      -0.0007897

  free energy =  -0.182333272552E+04  energy without entropy=  -0.182333272552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1594: real time      0.1617
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6470: real time      0.6525
  RMM-DIIS:  cpu time      3.3523: real time      3.3802
    ORTHCH:  cpu time      0.1374: real time      0.1386
       DOS:  cpu time      0.0006: real time      0.0172
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4600: real time      5.5193

 eigenvalue-minimisations  :  3346
 total energy-change (2. order) :-0.2704022E-01  (-0.2705555E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705980 magnetization       0.0000621

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5755
  0.5755

  free energy =  -0.182335976574E+04  energy without entropy=  -0.182335976574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      4.5246: real time      4.5892
    ORTHCH:  cpu time      0.1411: real time      0.1422
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1931: real time      0.1941
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      6.6677: real time      6.7460

 eigenvalue-minimisations  :  3606
 total energy-change (2. order) :-0.7296389E-02  (-0.6967021E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6681638 magnetization       0.0001443

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5408
  0.5408  0.5408

  free energy =  -0.182336706213E+04  energy without entropy=  -0.182336706213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0149: real time      1.0196
    EDDIAG:  cpu time      0.6391: real time      0.6444
  RMM-DIIS:  cpu time      3.0746: real time      3.1001
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1577: real time      0.1587
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1759: real time      5.2147

 eigenvalue-minimisations  :  2981
 total energy-change (2. order) :-0.6194447E-03  (-0.5747186E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690793 magnetization       0.0000676

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  0.7821  0.7821  0.5393

  free energy =  -0.182336768158E+04  energy without entropy=  -0.182336768158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0149: real time      1.0196
    EDDIAG:  cpu time      0.6392: real time      0.6447
  RMM-DIIS:  cpu time      2.5877: real time      2.6096
    ORTHCH:  cpu time      0.1389: real time      0.1399
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5284: real time      4.5626

 eigenvalue-minimisations  :  2491
 total energy-change (2. order) :-0.1177732E-03  (-0.1166808E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690793 magnetization       0.0000676

  free energy =  -0.182336779935E+04  energy without entropy=  -0.182336779935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0505: real time      0.0520
    FORNL :  cpu time      1.7216: real time      1.7344
    FORCOR:  cpu time      1.2154: real time      1.2241
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779935 eV

  energy  without entropy=    -1823.36779935  energy(sigma->0) =    -1823.36779935
 
 d Force = 0.2148506E-06[ 0.144E-06, 0.286E-06]  d Energy = 0.3421708E-05-0.321E-05
 d Force = 0.2106640E-03[ 0.210E-03, 0.211E-03]  d Ewald  = 0.2106639E-03 0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2103: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003504    0.001405
  FORCE total and by dimension    0.024338    0.003500
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.958
    WAVPRE:  cpu time      0.4349: real time      0.4912
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135679.14 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6369
     LOOP+:  cpu time     34.3937: real time     34.7772


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0174: real time      1.0220
     EDDAV:  cpu time      5.1269: real time      5.1690
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1518: real time      0.1527
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4489: real time      6.4981

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.9574671E-02  (-0.1325714E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710399 magnetization       0.0003220

  free energy =  -0.182335810691E+04  energy without entropy=  -0.182335810691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0302: real time      1.0349
    EDDIAG:  cpu time      0.6485: real time      0.6539
  RMM-DIIS:  cpu time      3.3596: real time      3.3895
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4731: real time      5.5164

 eigenvalue-minimisations  :  3458
 total energy-change (2. order) :-0.7824218E-02  (-0.7823801E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704853 magnetization       0.0000877

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5587
  0.5587

  free energy =  -0.182336593112E+04  energy without entropy=  -0.182336593112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1614
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.8593: real time      0.8694
  RMM-DIIS:  cpu time      3.4178: real time      3.4479
    ORTHCH:  cpu time      0.2059: real time      0.2073
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8057: real time      5.8565

 eigenvalue-minimisations  :  3402
 total energy-change (2. order) :-0.1688497E-02  (-0.1611967E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706891 magnetization      -0.0000420

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5684
  0.5684  0.5684

  free energy =  -0.182336761962E+04  energy without entropy=  -0.182336761962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      2.6880: real time      2.7106
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.6303: real time      4.6657

 eigenvalue-minimisations  :  2557
 total energy-change (2. order) :-0.1657941E-03  (-0.1521240E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706891 magnetization      -0.0000420

  free energy =  -0.182336778541E+04  energy without entropy=  -0.182336778541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0517: real time      0.0523
    FORNL :  cpu time      1.7274: real time      1.7407
    FORCOR:  cpu time      1.1853: real time      1.1989
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778541 eV

  energy  without entropy=    -1823.36778541  energy(sigma->0) =    -1823.36778541
 
 d Force = 0.2031711E-06[ 0.136E-06, 0.271E-06]  d Energy =-0.1393577E-04 0.141E-04
 d Force = 0.1856809E-03[ 0.185E-03, 0.186E-03]  d Ewald  = 0.1856805E-03 0.407E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2232: real time      1.2306


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003532    0.001418
  FORCE total and by dimension    0.024563    0.003527
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.965
    WAVPRE:  cpu time      0.4299: real time      0.4934
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135678.83 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6372: real time      0.6429
     LOOP+:  cpu time     27.8901: real time     28.1847


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0159: real time      1.0209
     EDDAV:  cpu time      6.9369: real time      7.0054
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.2511: real time      8.3271

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.4769500E+00  (-0.6177255E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6533835 magnetization       0.0193597

  free energy =  -0.182289066967E+04  energy without entropy=  -0.182289066967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1613: real time      0.1645
    SETDIJ:  cpu time      1.0359: real time      1.0410
    EDDIAG:  cpu time      0.6528: real time      0.6582
  RMM-DIIS:  cpu time      3.3150: real time      3.3439
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.4531: real time      5.4976

 eigenvalue-minimisations  :  3398
 total energy-change (2. order) :-0.3818059E+00  (-0.3818433E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6605313 magnetization       0.0038701

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4703
  0.4703

  free energy =  -0.182327247554E+04  energy without entropy=  -0.182327247554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      3.6329: real time      3.6666
    ORTHCH:  cpu time      0.1829: real time      0.1842
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1702: real time      0.1712
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7941: real time      5.8417

 eigenvalue-minimisations  :  3668
 total energy-change (2. order) :-0.8674075E-01  (-0.7101798E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6634316 magnetization      -0.0009170

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055  0.6055

  free energy =  -0.182335921629E+04  energy without entropy=  -0.182335921629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1706: real time      0.1719
    SETDIJ:  cpu time      1.0148: real time      1.0198
    EDDIAG:  cpu time      0.6425: real time      0.6479
  RMM-DIIS:  cpu time      3.1533: real time      3.1794
    ORTHCH:  cpu time      0.1396: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2702: real time      5.3102

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.7450470E-02  (-0.6427958E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6674351 magnetization      -0.0014974

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6922  0.6922  0.4564

  free energy =  -0.182336666676E+04  energy without entropy=  -0.182336666676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6429: real time      0.6485
  RMM-DIIS:  cpu time      2.8909: real time      2.9165
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1484: real time      0.1514
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9830: real time      5.0245

 eigenvalue-minimisations  :  2897
 total energy-change (2. order) :-0.9631022E-03  (-0.9220817E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690460 magnetization      -0.0012594

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.8362  0.8362  0.4769  0.4769

  free energy =  -0.182336762986E+04  energy without entropy=  -0.182336762986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      2.5366: real time      2.5580
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4783: real time      4.5126

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) :-0.1525268E-03  (-0.1382916E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690460 magnetization      -0.0012594

  free energy =  -0.182336778239E+04  energy without entropy=  -0.182336778239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.002
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7216: real time      1.7357
    FORCOR:  cpu time      1.1931: real time      1.1993
    FORHAR:  cpu time      0.0618: real time      0.0620
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778239 eV

  energy  without entropy=    -1823.36778239  energy(sigma->0) =    -1823.36778239
 
 d Force = 0.2173739E-06[ 0.169E-06, 0.266E-06]  d Energy =-0.3023524E-05 0.324E-05
 d Force = 0.1574854E-03[ 0.157E-03, 0.158E-03]  d Ewald  = 0.1574860E-03-0.546E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003501    0.001433
  FORCE total and by dimension    0.024817    0.003496
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.981
    WAVPRE:  cpu time      0.4385: real time      0.4900
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.64 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6363
     LOOP+:  cpu time     39.7287: real time     40.1119


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0170: real time      1.0218
     EDDAV:  cpu time      7.6227: real time      7.6852
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      8.9406: real time      9.0104

 eigenvalue-minimisations  :  5076
 total energy-change (2. order) : 0.8847031E+00  (-0.7949214E+01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6369576 magnetization       0.0323036

  free energy =  -0.182248292678E+04  energy without entropy=  -0.182248292678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1796
    SETDIJ:  cpu time      1.0154: real time      1.0205
    EDDIAG:  cpu time      0.6497: real time      0.6551
  RMM-DIIS:  cpu time      3.3111: real time      3.3390
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1462: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4143: real time      5.4843

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.6212597E+00  (-0.6212967E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6608732 magnetization       0.0180447

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5177
  0.5177

  free energy =  -0.182310418644E+04  energy without entropy=  -0.182310418644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1748: real time      0.1760
    SETDIJ:  cpu time      1.0150: real time      1.0199
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      3.6919: real time      3.7289
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8125: real time      5.8631

 eigenvalue-minimisations  :  3778
 total energy-change (2. order) :-0.2455211E+00  (-0.2398209E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6785643 magnetization       0.0014846

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5204
  0.5204  0.5204

  free energy =  -0.182334970757E+04  energy without entropy=  -0.182334970757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      3.4265: real time      3.4579
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5143: real time      5.5594

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.1437559E-01  (-0.1479232E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6754103 magnetization       0.0002091

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  0.7725  0.7725  0.4916

  free energy =  -0.182336408316E+04  energy without entropy=  -0.182336408316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0164: real time      1.0215
    EDDIAG:  cpu time      0.6395: real time      0.6451
  RMM-DIIS:  cpu time      4.3250: real time      4.3587
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.4164: real time      6.4639

 eigenvalue-minimisations  :  3423
 total energy-change (2. order) :-0.3309680E-02  (-0.3272603E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6722730 magnetization      -0.0001414

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  1.0409  1.0409  0.5579  0.5579

  free energy =  -0.182336739284E+04  energy without entropy=  -0.182336739284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1603: real time      0.1622
    SETDIJ:  cpu time      1.0149: real time      1.0206
    EDDIAG:  cpu time      0.6404: real time      0.6458
  RMM-DIIS:  cpu time      2.8910: real time      2.9155
    ORTHCH:  cpu time      0.1388: real time      0.1399
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1468: real time      0.1478
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      4.9974: real time      5.0373

 eigenvalue-minimisations  :  2809
 total energy-change (2. order) :-0.3315859E-03  (-0.3129687E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715686 magnetization      -0.0001687

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9287
  1.6643  0.9290  0.9290  0.5972  0.5240

  free energy =  -0.182336772443E+04  energy without entropy=  -0.182336772443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6389: real time      0.6442
  RMM-DIIS:  cpu time      2.5404: real time      2.5624
    ORTHCH:  cpu time      0.1362: real time      0.1372
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4771: real time      4.5115

 eigenvalue-minimisations  :  2473
 total energy-change (2. order) :-0.8572490E-04  (-0.7958911E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715686 magnetization      -0.0001687

  free energy =  -0.182336781015E+04  energy without entropy=  -0.182336781015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7222: real time      1.7354
    FORCOR:  cpu time      1.1938: real time      1.1997
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781015 eV

  energy  without entropy=    -1823.36781015  energy(sigma->0) =    -1823.36781015
 
 d Force = 0.2044829E-06[ 0.101E-06, 0.308E-06]  d Energy = 0.2776125E-04-0.276E-04
 d Force = 0.1277645E-03[ 0.127E-03, 0.128E-03]  d Ewald  = 0.1277639E-03 0.553E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003429    0.001435
  FORCE total and by dimension    0.024846    0.003425
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.875 BETA=-0.881
    WAVPRE:  cpu time      0.4516: real time      0.5082
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.52 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6289: real time      0.6341
     LOOP+:  cpu time     47.0830: real time     47.5488


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0634: real time      1.0689
     EDDAV:  cpu time      8.3793: real time      8.4512
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1484: real time      0.1494
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      9.7421: real time      9.8221

 eigenvalue-minimisations  :  5868
 total energy-change (2. order) : 0.1474174E+00  (-0.7068238E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6613121 magnetization       0.0200161

  free energy =  -0.182322030705E+04  energy without entropy=  -0.182322030705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0150: real time      1.0199
    EDDIAG:  cpu time      0.8753: real time      0.8820
  RMM-DIIS:  cpu time      3.3480: real time      3.3780
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6748: real time      5.7195

 eigenvalue-minimisations  :  3447
 total energy-change (2. order) :-0.1146017E+00  (-0.1146424E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6677415 magnetization       0.0097209

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269

  free energy =  -0.182333490875E+04  energy without entropy=  -0.182333490875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6413: real time      0.6467
  RMM-DIIS:  cpu time      3.7931: real time      3.8256
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8822: real time      5.9283

 eigenvalue-minimisations  :  3818
 total energy-change (2. order) :-0.2926055E-01  (-0.2683676E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693518 magnetization       0.0025962

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  0.7341  0.7341

  free energy =  -0.182336416930E+04  energy without entropy=  -0.182336416930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1614: real time      0.1634
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      3.4133: real time      3.4432
    ORTHCH:  cpu time      0.1403: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5205: real time      5.5648

 eigenvalue-minimisations  :  3501
 total energy-change (2. order) :-0.2989924E-02  (-0.2646828E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707458 magnetization       0.0004907

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9891
  1.6420  0.6627  0.6627

  free energy =  -0.182336715922E+04  energy without entropy=  -0.182336715922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1901: real time      0.1973
    SETDIJ:  cpu time      1.0152: real time      1.0199
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      3.1593: real time      3.1941
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2962: real time      5.3501

 eigenvalue-minimisations  :  3103
 total energy-change (2. order) :-0.5419578E-03  (-0.5081997E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719622 magnetization      -0.0000811

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0450
  2.0137  0.7795  0.7795  0.6071

  free energy =  -0.182336770118E+04  energy without entropy=  -0.182336770118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      2.4628: real time      2.4842
    ORTHCH:  cpu time      0.1395: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4038: real time      4.4376

 eigenvalue-minimisations  :  2383
 total energy-change (2. order) :-0.9992189E-04  (-0.9310468E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719622 magnetization      -0.0000811

  free energy =  -0.182336780110E+04  energy without entropy=  -0.182336780110E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1433: real time      0.1449
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7230: real time      1.7376
    FORCOR:  cpu time      1.1950: real time      1.2007
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780110 eV

  energy  without entropy=    -1823.36780110  energy(sigma->0) =    -1823.36780110
 
 d Force = 0.1613344E-06[ 0.846E-07, 0.238E-06]  d Energy =-0.9050105E-05 0.921E-05
 d Force = 0.9637973E-04[ 0.959E-04, 0.968E-04]  d Ewald  = 0.9638011E-04-0.378E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2124: real time      1.2190


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003338    0.001447
  FORCE total and by dimension    0.025065    0.003335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.988
    WAVPRE:  cpu time     12.5515: real time     13.0135
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135678.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6350: real time      0.6401
     LOOP+:  cpu time     54.1443: real time     54.9605


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0196: real time      1.0244
     EDDAV:  cpu time      7.2448: real time      7.3218
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.5637: real time      8.6478

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.8766870E+00  (-0.2811706E+01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6308605 magnetization       0.0418215

  free energy =  -0.182249101421E+04  energy without entropy=  -0.182249101421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0152: real time      1.0200
    EDDIAG:  cpu time      0.6539: real time      0.6593
  RMM-DIIS:  cpu time      3.3722: real time      3.4012
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4764: real time      5.5186

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.6420930E+00  (-0.6421736E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6562168 magnetization       0.0188710

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4771
  0.4771

  free energy =  -0.182313310723E+04  energy without entropy=  -0.182313310723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0161: real time      1.0207
    EDDIAG:  cpu time      0.6434: real time      0.6489
  RMM-DIIS:  cpu time      3.6156: real time      3.7023
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7109: real time      5.8111

 eigenvalue-minimisations  :  3754
 total energy-change (2. order) :-0.2236324E+00  (-0.2161169E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701692 magnetization       0.0052482

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5187
  0.5187  0.5187

  free energy =  -0.182335673966E+04  energy without entropy=  -0.182335673966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0145: real time      1.0197
    EDDIAG:  cpu time      0.6426: real time      0.6483
  RMM-DIIS:  cpu time      3.4033: real time      3.4324
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4936: real time      5.5368

 eigenvalue-minimisations  :  3388
 total energy-change (2. order) :-0.8127284E-02  (-0.1141881E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714690 magnetization       0.0025134

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6017
  0.6749  0.6749  0.4554

  free energy =  -0.182336486695E+04  energy without entropy=  -0.182336486695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0159: real time      1.0206
    EDDIAG:  cpu time      0.6862: real time      0.6918
  RMM-DIIS:  cpu time      3.0438: real time      3.0789
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1479: real time      0.1491
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1831: real time      5.2319

 eigenvalue-minimisations  :  3092
 total energy-change (2. order) :-0.2505193E-02  (-0.2465953E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715100 magnetization       0.0014182

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.8459  0.8459  0.4767  0.4767

  free energy =  -0.182336737214E+04  energy without entropy=  -0.182336737214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1603: real time      0.1623
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6397: real time      0.6451
  RMM-DIIS:  cpu time      2.7771: real time      2.8010
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.8795: real time      4.9177

 eigenvalue-minimisations  :  2732
 total energy-change (2. order) :-0.3377922E-03  (-0.3172394E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715653 magnetization       0.0009836

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8220
  1.2031  1.2031  0.6067  0.6067  0.4904

  free energy =  -0.182336770993E+04  energy without entropy=  -0.182336770993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1848: real time      0.1897
    SETDIJ:  cpu time      1.0389: real time      1.0436
    EDDIAG:  cpu time      0.6469: real time      0.6523
  RMM-DIIS:  cpu time      2.5128: real time      2.5343
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5209: real time      4.5586

 eigenvalue-minimisations  :  2466
 total energy-change (2. order) :-0.9080285E-04  (-0.8009585E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715653 magnetization       0.0009836

  free energy =  -0.182336780073E+04  energy without entropy=  -0.182336780073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001  -0.000   0.000  -0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7213: real time      1.7348
    FORCOR:  cpu time      1.1933: real time      1.1997
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0039: real time      0.0039
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780073 eV

  energy  without entropy=    -1823.36780073  energy(sigma->0) =    -1823.36780073
 
 d Force = 0.1709107E-06[ 0.116E-06, 0.226E-06]  d Energy =-0.3684836E-06 0.539E-06
 d Force = 0.6397495E-04[ 0.636E-04, 0.644E-04]  d Ewald  = 0.6397468E-04 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2099: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003237    0.001466
  FORCE total and by dimension    0.025396    0.003230
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.932 BETA=-0.934
    WAVPRE:  cpu time      0.4375: real time      0.4926
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.14 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6306: real time      0.6357
     LOOP+:  cpu time     45.3277: real time     45.8127


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0526: real time      1.0576
     EDDAV:  cpu time      8.3674: real time      8.4370
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      9.7233: real time      9.8004

 eigenvalue-minimisations  :  5706
 total energy-change (2. order) : 0.4159309E+00  (-0.1906457E+01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6392576 magnetization       0.0359508

  free energy =  -0.182295177907E+04  energy without entropy=  -0.182295177907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0164: real time      1.0212
    EDDIAG:  cpu time      0.7703: real time      0.7760
  RMM-DIIS:  cpu time      3.3642: real time      3.4065
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5836: real time      5.6396

 eigenvalue-minimisations  :  3451
 total energy-change (2. order) :-0.3226334E+00  (-0.3226725E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6586547 magnetization       0.0189062

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4956
  0.4956

  free energy =  -0.182327441246E+04  energy without entropy=  -0.182327441246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1596: real time      0.1620
    SETDIJ:  cpu time      1.0146: real time      1.0191
    EDDIAG:  cpu time      0.6412: real time      0.6466
  RMM-DIIS:  cpu time      3.7003: real time      3.7332
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.8017: real time      5.8489

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.8251331E-01  (-0.7514942E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699956 magnetization       0.0062056

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5140
  0.5140  0.5140

  free energy =  -0.182335692578E+04  energy without entropy=  -0.182335692578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6419: real time      0.6474
  RMM-DIIS:  cpu time      3.3501: real time      3.3823
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4409: real time      5.4866

 eigenvalue-minimisations  :  3441
 total energy-change (2. order) :-0.8806033E-02  (-0.7716960E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711813 magnetization       0.0035562

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5895
  0.6654  0.6654  0.4375

  free energy =  -0.182336573181E+04  energy without entropy=  -0.182336573181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.6418: real time      0.6472
  RMM-DIIS:  cpu time      3.2628: real time      3.2906
    ORTHCH:  cpu time      0.1423: real time      0.1437
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3585: real time      5.4000

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.1729197E-02  (-0.1636811E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715291 magnetization       0.0021170

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.8292  0.8292  0.4580  0.4580

  free energy =  -0.182336746101E+04  energy without entropy=  -0.182336746101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0154: real time      1.0202
    EDDIAG:  cpu time      0.6388: real time      0.6469
  RMM-DIIS:  cpu time      2.6382: real time      2.6609
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.7270: real time      4.7659

 eigenvalue-minimisations  :  2597
 total energy-change (2. order) :-0.2738865E-03  (-0.2470322E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716760 magnetization       0.0015529

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  1.1075  1.1075  0.5670  0.5670  0.4478

  free energy =  -0.182336773489E+04  energy without entropy=  -0.182336773489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6770: real time      0.6826
  RMM-DIIS:  cpu time      2.4778: real time      2.4987
    ORTHCH:  cpu time      0.1642: real time      0.1653
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.4831: real time      4.5168

 eigenvalue-minimisations  :  2404
 total energy-change (2. order) :-0.6929733E-04  (-0.6035766E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716760 magnetization       0.0015529

  free energy =  -0.182336780419E+04  energy without entropy=  -0.182336780419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1474: real time      0.1483
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7296: real time      1.7440
    FORCOR:  cpu time      1.1924: real time      1.1980
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780419 eV

  energy  without entropy=    -1823.36780419  energy(sigma->0) =    -1823.36780419
 
 d Force = 0.2008175E-06[ 0.136E-06, 0.265E-06]  d Energy = 0.3456480E-05-0.326E-05
 d Force = 0.3195244E-04[ 0.316E-04, 0.323E-04]  d Ewald  = 0.3195332E-04-0.880E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003241    0.001491
  FORCE total and by dimension    0.025827    0.003238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.779 BETA=-0.782
    WAVPRE:  cpu time      0.4362: real time      0.4927
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.64 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6313: real time      0.6362
     LOOP+:  cpu time     46.6278: real time     47.0794


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0177: real time      1.0224
     EDDAV:  cpu time      9.2761: real time      9.3523
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1494: real time      0.1503
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time     10.5945: real time     10.6780

 eigenvalue-minimisations  :  6546
 total energy-change (2. order) : 0.7810062E-01  (-0.4565166E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6718361 magnetization       0.0044109

  free energy =  -0.182328963428E+04  energy without entropy=  -0.182328963428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1594: real time      0.1801
    SETDIJ:  cpu time      1.0155: real time      1.0207
    EDDIAG:  cpu time      0.6543: real time      0.6598
  RMM-DIIS:  cpu time      4.0768: real time      4.1157
    ORTHCH:  cpu time      0.5810: real time      0.5841
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1625: real time      0.1636
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6551: real time      6.7297

 eigenvalue-minimisations  :  3597
 total energy-change (2. order) :-0.6245110E-01  (-0.6247214E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690623 magnetization       0.0031068

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5489
  0.5489

  free energy =  -0.182335208538E+04  energy without entropy=  -0.182335208538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0192: real time      1.0255
    EDDIAG:  cpu time      0.6757: real time      0.6893
  RMM-DIIS:  cpu time      3.6410: real time      3.6716
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7734: real time      5.8271

 eigenvalue-minimisations  :  3693
 total energy-change (2. order) :-0.1375336E-01  (-0.1292867E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6675812 magnetization       0.0014866

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5350
  0.5350  0.5350

  free energy =  -0.182336583874E+04  energy without entropy=  -0.182336583874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6472: real time      0.6527
  RMM-DIIS:  cpu time      3.4428: real time      3.4725
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5371: real time      5.5806

 eigenvalue-minimisations  :  3453
 total energy-change (2. order) :-0.1680890E-02  (-0.1584190E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6689259 magnetization       0.0009446

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.7323  0.7323  0.4714

  free energy =  -0.182336751963E+04  energy without entropy=  -0.182336751963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1634
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.6388: real time      0.6441
  RMM-DIIS:  cpu time      2.8489: real time      2.8737
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9477: real time      4.9893

 eigenvalue-minimisations  :  2773
 total energy-change (2. order) :-0.2514210E-03  (-0.2432154E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700585 magnetization       0.0006765

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  1.0081  1.0081  0.5334  0.5334

  free energy =  -0.182336777105E+04  energy without entropy=  -0.182336777105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      2.3988: real time      2.4195
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3372: real time      4.3707

 eigenvalue-minimisations  :  2309
 total energy-change (2. order) :-0.4709861E-04  (-0.4537387E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700585 magnetization       0.0006765

  free energy =  -0.182336781815E+04  energy without entropy=  -0.182336781815E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7199: real time      1.7329
    FORCOR:  cpu time      1.2003: real time      1.2064
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0030: real time      0.0031
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781815 eV

  energy  without entropy=    -1823.36781815  energy(sigma->0) =    -1823.36781815
 
 d Force = 0.2105374E-06[ 0.134E-06, 0.287E-06]  d Energy = 0.1395591E-04-0.137E-04
 d Force =-0.2751920E-05[-0.306E-05,-0.244E-05]  d Ewald  =-0.2752669E-05 0.749E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003205    0.001484
  FORCE total and by dimension    0.025711    0.003202
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.884 BETA=-0.887
    WAVPRE:  cpu time      0.4364: real time      0.4953
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135679.08 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.7705: real time      0.7760
     LOOP+:  cpu time     43.4898: real time     43.9158


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1501
    SETDIJ:  cpu time      1.0205: real time      1.0252
     EDDAV:  cpu time      7.6439: real time      7.7042
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1506: real time      0.1516
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      8.9693: real time      9.0371

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.5470197E-01  (-0.5241484E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6732396 magnetization       0.0045811

  free energy =  -0.182331306908E+04  energy without entropy=  -0.182331306908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0161: real time      1.0208
    EDDIAG:  cpu time      0.7641: real time      0.7699
  RMM-DIIS:  cpu time      3.3735: real time      3.4025
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5861: real time      5.6287

 eigenvalue-minimisations  :  3457
 total energy-change (2. order) :-0.4294617E-01  (-0.4296291E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695870 magnetization       0.0043891

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5508
  0.5508

  free energy =  -0.182335601525E+04  energy without entropy=  -0.182335601525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0158: real time      1.0204
    EDDIAG:  cpu time      0.6506: real time      0.6561
  RMM-DIIS:  cpu time      3.4688: real time      3.4995
    ORTHCH:  cpu time      0.1364: real time      0.1373
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5700: real time      5.6140

 eigenvalue-minimisations  :  3523
 total energy-change (2. order) :-0.1047428E-01  (-0.9949587E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6681967 magnetization       0.0023010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5287
  0.5287  0.5287

  free energy =  -0.182336648953E+04  energy without entropy=  -0.182336648953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1593: real time      0.1611
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6494: real time      0.6550
  RMM-DIIS:  cpu time      3.0392: real time      3.0650
    ORTHCH:  cpu time      0.1397: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1500: real time      0.1511
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1557: real time      5.1962

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1122665E-02  (-0.1052162E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690044 magnetization       0.0014958

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6908  0.6908  0.4612

  free energy =  -0.182336761219E+04  energy without entropy=  -0.182336761219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0158: real time      1.0209
    EDDIAG:  cpu time      0.6536: real time      0.6592
  RMM-DIIS:  cpu time      2.7086: real time      2.7372
    ORTHCH:  cpu time      0.1391: real time      0.1402
       DOS:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.6667: real time      4.7082

 eigenvalue-minimisations  :  2570
 total energy-change (2. order) :-0.1786566E-03  (-0.1743204E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690044 magnetization       0.0014958

  free energy =  -0.182336779085E+04  energy without entropy=  -0.182336779085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1438: real time      0.1446
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7182: real time      1.7324
    FORCOR:  cpu time      1.1944: real time      1.2003
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779085 eV

  energy  without entropy=    -1823.36779085  energy(sigma->0) =    -1823.36779085
 
 d Force = 0.2133148E-06[ 0.146E-06, 0.281E-06]  d Energy =-0.2729607E-04 0.275E-04
 d Force =-0.3780093E-04[-0.381E-04,-0.375E-04]  d Ewald  =-0.3780022E-04-0.713E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003139    0.001492
  FORCE total and by dimension    0.025841    0.003133
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.948
    WAVPRE:  cpu time      0.4265: real time      0.4885
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135678.83 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6323: real time      0.6373
     LOOP+:  cpu time     35.4592: real time     35.7990


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1491
    SETDIJ:  cpu time      1.0196: real time      1.0246
     EDDAV:  cpu time      9.1968: real time      9.2722
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     10.5151: real time     10.5980

 eigenvalue-minimisations  :  6444
 total energy-change (2. order) : 0.2889299E+00  (-0.2676617E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6503337 magnetization      -0.0092556

  free energy =  -0.182307868233E+04  energy without entropy=  -0.182307868233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1731
    SETDIJ:  cpu time      1.0174: real time      1.0225
    EDDIAG:  cpu time      0.6514: real time      0.6569
  RMM-DIIS:  cpu time      3.3807: real time      3.4129
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4836: real time      5.5539

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.2293938E+00  (-0.2294345E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6611376 magnetization      -0.0028450

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4906
  0.4906

  free energy =  -0.182330807616E+04  energy without entropy=  -0.182330807616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6487: real time      0.6543
  RMM-DIIS:  cpu time      3.6683: real time      3.6998
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7639: real time      5.8091

 eigenvalue-minimisations  :  3767
 total energy-change (2. order) :-0.5145847E-01  (-0.4527638E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6656520 magnetization       0.0004252

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5140
  0.5140  0.5140

  free energy =  -0.182335953463E+04  energy without entropy=  -0.182335953463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.7293: real time      0.7362
  RMM-DIIS:  cpu time      3.5386: real time      3.5696
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7170: real time      5.7633

 eigenvalue-minimisations  :  3614
 total energy-change (2. order) :-0.6974875E-02  (-0.6273312E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6675057 magnetization       0.0003939

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5645
  0.6401  0.6401  0.4132

  free energy =  -0.182336650950E+04  energy without entropy=  -0.182336650950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6598: real time      0.6655
  RMM-DIIS:  cpu time      3.3281: real time      3.3556
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4350: real time      5.4763

 eigenvalue-minimisations  :  3185
 total energy-change (2. order) :-0.1054652E-02  (-0.9992589E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688364 magnetization       0.0003053

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6471
  0.8381  0.8381  0.4561  0.4561

  free energy =  -0.182336756415E+04  energy without entropy=  -0.182336756415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.7329: real time      0.7385
  RMM-DIIS:  cpu time      2.6556: real time      2.6786
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8371: real time      4.8736

 eigenvalue-minimisations  :  2607
 total energy-change (2. order) :-0.2010907E-03  (-0.1883175E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697431 magnetization       0.0001915

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  1.0833  1.0833  0.5641  0.5641  0.4300

  free energy =  -0.182336776524E+04  energy without entropy=  -0.182336776524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6559: real time      0.6614
  RMM-DIIS:  cpu time      2.4033: real time      2.4239
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3594: real time      4.3928

 eigenvalue-minimisations  :  2319
 total energy-change (2. order) :-0.5173450E-04  (-0.4922684E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697431 magnetization       0.0001915

  free energy =  -0.182336781698E+04  energy without entropy=  -0.182336781698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0505: real time      0.0508
    FORNL :  cpu time      1.7829: real time      1.8023
    FORCOR:  cpu time      1.1941: real time      1.2001
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781698 eV

  energy  without entropy=    -1823.36781698  energy(sigma->0) =    -1823.36781698
 
 d Force = 0.2283688E-06[ 0.162E-06, 0.294E-06]  d Energy = 0.2612867E-04-0.259E-04
 d Force =-0.7274079E-04[-0.730E-04,-0.725E-04]  d Ewald  =-0.7274164E-04 0.851E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003082    0.001519
  FORCE total and by dimension    0.026315    0.003075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.953
    WAVPRE:  cpu time      0.4395: real time      0.5149
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.40 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6301: real time      0.6351
     LOOP+:  cpu time     47.6719: real time     48.1463


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0170: real time      1.0222
     EDDAV:  cpu time      8.4201: real time      8.4873
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.1484: real time      0.1494
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      9.7383: real time      9.8132

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.3986286E-01  (-0.9419093E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6727157 magnetization      -0.0015282

  free energy =  -0.182332790238E+04  energy without entropy=  -0.182332790238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1778
    SETDIJ:  cpu time      1.0157: real time      1.0203
    EDDIAG:  cpu time      0.6486: real time      0.6539
  RMM-DIIS:  cpu time      3.5519: real time      3.5822
    ORTHCH:  cpu time      0.1403: real time      0.1413
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6558: real time      5.7254

 eigenvalue-minimisations  :  3499
 total energy-change (2. order) :-0.3218708E-01  (-0.3219833E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696971 magnetization      -0.0001820

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5322
  0.5322

  free energy =  -0.182336008946E+04  energy without entropy=  -0.182336008946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0161: real time      1.0211
    EDDIAG:  cpu time      0.6759: real time      0.6819
  RMM-DIIS:  cpu time      3.5221: real time      3.5547
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1470: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6503: real time      5.6972

 eigenvalue-minimisations  :  3605
 total energy-change (2. order) :-0.6734818E-02  (-0.6295856E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6682604 magnetization       0.0002940

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  0.5631  0.5631

  free energy =  -0.182336682428E+04  energy without entropy=  -0.182336682428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6400: real time      0.6457
  RMM-DIIS:  cpu time      3.2212: real time      3.2558
    ORTHCH:  cpu time      0.1364: real time      0.1377
       DOS:  cpu time      0.0005: real time      0.0277
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3077: real time      5.3836

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.8300283E-03  (-0.7730715E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694838 magnetization       0.0003151

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  0.8137  0.8137  0.4997

  free energy =  -0.182336765431E+04  energy without entropy=  -0.182336765431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1579: real time      0.1601
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.6338: real time      2.6564
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5844: real time      4.6209

 eigenvalue-minimisations  :  2541
 total energy-change (2. order) :-0.1369018E-03  (-0.1321561E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694838 magnetization       0.0003151

  free energy =  -0.182336779121E+04  energy without entropy=  -0.182336779121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7208: real time      1.7348
    FORCOR:  cpu time      1.1946: real time      1.2008
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779121 eV

  energy  without entropy=    -1823.36779121  energy(sigma->0) =    -1823.36779121
 
 d Force = 0.2480550E-06[ 0.177E-06, 0.319E-06]  d Energy =-0.2577101E-04 0.260E-04
 d Force =-0.1096427E-03[-0.110E-03,-0.109E-03]  d Ewald  =-0.1096418E-03-0.873E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2172: real time      1.2387


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002998    0.001518
  FORCE total and by dimension    0.026291    0.002996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.886 BETA=-0.888
    WAVPRE:  cpu time      0.4510: real time      0.5426
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6322: real time      0.6373
     LOOP+:  cpu time     36.4589: real time     36.9114


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1521
    SETDIJ:  cpu time      1.0173: real time      1.0224
     EDDAV:  cpu time      6.3858: real time      6.4380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1490: real time      0.1499
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.7062: real time      7.7661

 eigenvalue-minimisations  :  4044
 total energy-change (2. order) : 0.2804502E-01  (-0.9947674E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703692 magnetization      -0.0004448

  free energy =  -0.182333960929E+04  energy without entropy=  -0.182333960929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1512
    SETDIJ:  cpu time      1.0159: real time      1.0208
    EDDIAG:  cpu time      0.6962: real time      0.7018
  RMM-DIIS:  cpu time      3.3262: real time      3.3544
    ORTHCH:  cpu time      0.1379: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4760: real time      5.5181

 eigenvalue-minimisations  :  3417
 total energy-change (2. order) :-0.2298061E-01  (-0.2298488E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694587 magnetization      -0.0006064

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5638
  0.5638

  free energy =  -0.182336258990E+04  energy without entropy=  -0.182336258990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      3.3015: real time      3.3299
    ORTHCH:  cpu time      0.1555: real time      0.1566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4080: real time      5.4502

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) :-0.4551267E-02  (-0.4141080E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696840 magnetization      -0.0002142

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5685
  0.5685  0.5685

  free energy =  -0.182336714117E+04  energy without entropy=  -0.182336714117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6386: real time      0.6440
  RMM-DIIS:  cpu time      2.7384: real time      2.7618
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8261: real time      4.8631

 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.5630260E-03  (-0.4943610E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704835 magnetization      -0.0001508

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  0.7961  0.7961  0.5085

  free energy =  -0.182336770419E+04  energy without entropy=  -0.182336770419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1738
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6415: real time      0.6469
  RMM-DIIS:  cpu time      2.4538: real time      2.4749
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.3928: real time      4.4530

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1045253E-03  (-0.9839996E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704835 magnetization      -0.0001508

  free energy =  -0.182336780872E+04  energy without entropy=  -0.182336780872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7786: real time      1.7934
    FORCOR:  cpu time      1.1924: real time      1.1986
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780872 eV

  energy  without entropy=    -1823.36780872  energy(sigma->0) =    -1823.36780872
 
 d Force = 0.2475449E-06[ 0.173E-06, 0.322E-06]  d Energy = 0.1751075E-04-0.173E-04
 d Force =-0.1447160E-03[-0.145E-03,-0.145E-03]  d Ewald  =-0.1447167E-03 0.640E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003107    0.001541
  FORCE total and by dimension    0.026688    0.002909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.957
    WAVPRE:  cpu time      0.4285: real time      0.4936
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135677.72 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6302: real time      0.6356
     LOOP+:  cpu time     33.3518: real time     33.7145


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1466
    SETDIJ:  cpu time      1.0176: real time      1.0228
     EDDAV:  cpu time      7.0340: real time      7.0950
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1566: real time      0.1577
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      8.3587: real time      8.4275

 eigenvalue-minimisations  :  4542
 total energy-change (2. order) : 0.7260152E-01  (-0.2015265E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6594826 magnetization       0.0106525

  free energy =  -0.182329510267E+04  energy without entropy=  -0.182329510267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1718: real time      0.1731
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6482: real time      0.6536
  RMM-DIIS:  cpu time      3.3369: real time      3.3656
    ORTHCH:  cpu time      0.1418: real time      0.1432
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4626: real time      5.5053

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.6012587E-01  (-0.6013458E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6668579 magnetization       0.0042095

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5142
  0.5142

  free energy =  -0.182335522854E+04  energy without entropy=  -0.182335522854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0139: real time      1.0233
    EDDIAG:  cpu time      0.6423: real time      0.6479
  RMM-DIIS:  cpu time      3.3913: real time      3.4210
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4852: real time      5.5330

 eigenvalue-minimisations  :  3468
 total energy-change (2. order) :-0.1134438E-01  (-0.1000761E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700597 magnetization       0.0010564

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5622
  0.5622  0.5622

  free energy =  -0.182336657292E+04  energy without entropy=  -0.182336657292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1715: real time      0.1746
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      2.8698: real time      2.8944
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9792: real time      5.0193

 eigenvalue-minimisations  :  2806
 total energy-change (2. order) :-0.1032546E-02  (-0.8743114E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709158 magnetization       0.0004806

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6379
  0.7188  0.7188  0.4762

  free energy =  -0.182336760547E+04  energy without entropy=  -0.182336760547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1499
    SETDIJ:  cpu time      1.0156: real time      1.0210
    EDDIAG:  cpu time      0.6420: real time      0.6474
  RMM-DIIS:  cpu time      2.4790: real time      2.5007
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4238: real time      4.4586

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.1852894E-03  (-0.1708311E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709158 magnetization       0.0004806

  free energy =  -0.182336779076E+04  energy without entropy=  -0.182336779076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.001
 
    CHARGE:  cpu time      0.1416: real time      0.1424
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7190: real time      1.7329
    FORCOR:  cpu time      1.2247: real time      1.2308
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779076 eV

  energy  without entropy=    -1823.36779076  energy(sigma->0) =    -1823.36779076
 
 d Force = 0.2657597E-06[ 0.213E-06, 0.318E-06]  d Energy =-0.1796280E-04 0.182E-04
 d Force =-0.1767148E-03[-0.177E-03,-0.177E-03]  d Ewald  =-0.1767151E-03 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2763: real time      1.2834


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003277    0.001565
  FORCE total and by dimension    0.027103    0.002836
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.963
    WAVPRE:  cpu time      0.4301: real time      0.4888
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135676.86 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6365
     LOOP+:  cpu time     34.2967: real time     34.6297


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0163: real time      1.0212
     EDDAV:  cpu time      5.4211: real time      5.4653
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1482: real time      0.1501
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.7381: real time      6.7907

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.1622173E-01  (-0.2442173E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6725876 magnetization       0.0007477

  free energy =  -0.182335138373E+04  energy without entropy=  -0.182335138373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0165: real time      1.0212
    EDDIAG:  cpu time      0.6560: real time      0.6616
  RMM-DIIS:  cpu time      3.3127: real time      3.3456
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4197: real time      5.4660

 eigenvalue-minimisations  :  3298
 total energy-change (2. order) :-0.1268778E-01  (-0.1268460E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708311 magnetization       0.0005511

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5927
  0.5927

  free energy =  -0.182336407152E+04  energy without entropy=  -0.182336407152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1482
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6519: real time      0.6576
  RMM-DIIS:  cpu time      3.3751: real time      3.4048
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4742: real time      5.5180

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) :-0.3372576E-02  (-0.3248044E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698874 magnetization       0.0002577

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031  0.6031

  free energy =  -0.182336744409E+04  energy without entropy=  -0.182336744409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1621: real time      0.1638
    SETDIJ:  cpu time      1.0170: real time      1.0217
    EDDIAG:  cpu time      0.6596: real time      0.6650
  RMM-DIIS:  cpu time      2.7855: real time      2.8137
    ORTHCH:  cpu time      0.1359: real time      0.1371
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9112: real time      4.9532

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3233980E-03  (-0.3087170E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706104 magnetization       0.0002114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  0.9179  0.9179  0.5844

  free energy =  -0.182336776749E+04  energy without entropy=  -0.182336776749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.6470: real time      0.6524
  RMM-DIIS:  cpu time      2.4235: real time      2.4448
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.3713: real time      4.4051

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.5262083E-04  (-0.5183949E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706104 magnetization       0.0002114

  free energy =  -0.182336782011E+04  energy without entropy=  -0.182336782011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1438
    FORLOC:  cpu time      0.0605: real time      0.0608
    FORNL :  cpu time      1.7699: real time      1.7844
    FORCOR:  cpu time      1.1924: real time      1.1981
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782011 eV

  energy  without entropy=    -1823.36782011  energy(sigma->0) =    -1823.36782011
 
 d Force = 0.2862366E-06[ 0.210E-06, 0.362E-06]  d Energy = 0.2935483E-04-0.291E-04
 d Force =-0.2079351E-03[-0.208E-03,-0.208E-03]  d Ewald  =-0.2079348E-03-0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003358    0.001580
  FORCE total and by dimension    0.027366    0.002782
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.11E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.945
    WAVPRE:  cpu time      0.4445: real time      0.5098
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135676.43 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6329: real time      0.6380
     LOOP+:  cpu time     32.4889: real time     32.8145


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1604: real time      0.1621
    SETDIJ:  cpu time      1.0198: real time      1.0244
     EDDAV:  cpu time      5.7296: real time      5.7761
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1834: real time      0.1845
    MIXING:  cpu time      0.0101: real time      0.0101
    --------------------------------------------
      LOOP:  cpu time      7.1038: real time      7.1578

 eigenvalue-minimisations  :  3636
 total energy-change (2. order) : 0.1320525E-01  (-0.6007339E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6722584 magnetization      -0.0018865

  free energy =  -0.182335456224E+04  energy without entropy=  -0.182335456224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1794: real time      0.1807
    SETDIJ:  cpu time      1.0316: real time      1.0365
    EDDIAG:  cpu time      0.6483: real time      0.6537
  RMM-DIIS:  cpu time      3.2326: real time      3.2605
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3785: real time      5.4199

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.1034240E-01  (-0.1034515E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710810 magnetization      -0.0003810

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182

  free energy =  -0.182336490464E+04  energy without entropy=  -0.182336490464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1603: real time      0.1631
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6392: real time      0.6447
  RMM-DIIS:  cpu time      3.3524: real time      3.3817
    ORTHCH:  cpu time      0.1412: real time      0.1424
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4592: real time      5.5035

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.2653355E-02  (-0.2494871E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706805 magnetization      -0.0000967

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305  0.6305

  free energy =  -0.182336755799E+04  energy without entropy=  -0.182336755799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1498
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.6359: real time      0.6412
  RMM-DIIS:  cpu time      2.6247: real time      2.6481
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7100: real time      4.7464

 eigenvalue-minimisations  :  2500
 total energy-change (2. order) :-0.2222133E-03  (-0.1975154E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711735 magnetization      -0.0000059

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8228
  0.9357  0.9357  0.5968

  free energy =  -0.182336778021E+04  energy without entropy=  -0.182336778021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.7015: real time      0.7071
  RMM-DIIS:  cpu time      2.4091: real time      2.4290
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4100: real time      4.4427

 eigenvalue-minimisations  :  2122
 total energy-change (2. order) :-0.4394484E-04  (-0.4260125E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711735 magnetization      -0.0000059

  free energy =  -0.182336782415E+04  energy without entropy=  -0.182336782415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0502: real time      0.0503
    FORNL :  cpu time      1.7614: real time      1.7752
    FORCOR:  cpu time      1.1919: real time      1.1977
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782415 eV

  energy  without entropy=    -1823.36782415  energy(sigma->0) =    -1823.36782415
 
 d Force = 0.2779866E-06[ 0.199E-06, 0.357E-06]  d Energy = 0.4039524E-05-0.376E-05
 d Force =-0.2383322E-03[-0.238E-03,-0.238E-03]  d Ewald  =-0.2383320E-03-0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003551    0.001604
  FORCE total and by dimension    0.027774    0.002770
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.960
    WAVPRE:  cpu time     12.5158: real time     12.9891
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135676.34 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6306: real time      0.6357
     LOOP+:  cpu time     44.6765: real time     45.4065


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0191: real time      1.0238
     EDDAV:  cpu time      6.6060: real time      6.6646
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1710: real time      0.1723
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.9474: real time      8.0135

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.5916723E-02  (-0.1947144E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723945 magnetization       0.0005090

  free energy =  -0.182336186348E+04  energy without entropy=  -0.182336186348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1617
    SETDIJ:  cpu time      1.0170: real time      1.0218
    EDDIAG:  cpu time      0.7591: real time      0.7649
  RMM-DIIS:  cpu time      3.0633: real time      3.0894
    ORTHCH:  cpu time      0.1798: real time      0.1809
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1665: real time      0.1674
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3482: real time      5.3900

 eigenvalue-minimisations  :  3098
 total energy-change (2. order) :-0.4531319E-02  (-0.4530743E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709342 magnetization       0.0007520

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5509
  0.5509

  free energy =  -0.182336639480E+04  energy without entropy=  -0.182336639480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1929: real time      0.7221
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      2.9265: real time      2.9518
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0596: real time      5.6265

 eigenvalue-minimisations  :  2878
 total energy-change (2. order) :-0.1304463E-02  (-0.1285625E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703971 magnetization       0.0003238

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5177
  0.5177  0.5177

  free energy =  -0.182336769926E+04  energy without entropy=  -0.182336769926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0154: real time      1.0199
    EDDIAG:  cpu time      0.6423: real time      0.6478
  RMM-DIIS:  cpu time      2.4949: real time      2.5176
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4377: real time      4.4728

 eigenvalue-minimisations  :  2141
 total energy-change (2. order) :-0.1155188E-03  (-0.1133009E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703971 magnetization       0.0003238

  free energy =  -0.182336781478E+04  energy without entropy=  -0.182336781478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7235: real time      1.7371
    FORCOR:  cpu time      1.1932: real time      1.1989
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781478 eV

  energy  without entropy=    -1823.36781478  energy(sigma->0) =    -1823.36781478
 
 d Force = 0.2987610E-06[ 0.251E-06, 0.347E-06]  d Energy =-0.9367286E-05 0.967E-05
 d Force =-0.2653355E-03[-0.265E-03,-0.265E-03]  d Ewald  =-0.2653360E-03 0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003768    0.001625
  FORCE total and by dimension    0.028141    0.002837
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.948
    WAVPRE:  cpu time      0.4324: real time      0.4944
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135675.74 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6340: real time      0.6392
     LOOP+:  cpu time     28.3248: real time     29.1403


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0171: real time      1.0220
     EDDAV:  cpu time      7.1739: real time      7.2371
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1508: real time      0.1517
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4939: real time      8.5645

 eigenvalue-minimisations  :  4788
 total energy-change (2. order) : 0.2947809E+00  (-0.1674078E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6504438 magnetization       0.0213345

  free energy =  -0.182307291833E+04  energy without entropy=  -0.182307291833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1500
    SETDIJ:  cpu time      1.0348: real time      1.0412
    EDDIAG:  cpu time      0.8987: real time      0.9051
  RMM-DIIS:  cpu time      3.3386: real time      3.3671
    ORTHCH:  cpu time      0.1736: real time      0.1747
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1512: real time      0.1521
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7493: real time      5.7939

 eigenvalue-minimisations  :  3418
 total energy-change (2. order) :-0.2352354E+00  (-0.2352663E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6635940 magnetization       0.0072720

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4860
  0.4860

  free energy =  -0.182330815376E+04  energy without entropy=  -0.182330815376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0198: real time      1.0246
    EDDIAG:  cpu time      0.6505: real time      0.6559
  RMM-DIIS:  cpu time      3.4719: real time      3.5011
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5734: real time      5.6160

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.5562970E-01  (-0.4949544E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694175 magnetization       0.0014307

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  0.5756  0.5756

  free energy =  -0.182336378346E+04  energy without entropy=  -0.182336378346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0152: real time      1.0199
    EDDIAG:  cpu time      0.6421: real time      0.6475
  RMM-DIIS:  cpu time      3.0563: real time      3.0957
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1473: real time      5.1999

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.3468964E-02  (-0.2999246E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707983 magnetization       0.0003350

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  0.6949  0.6949  0.4693

  free energy =  -0.182336725243E+04  energy without entropy=  -0.182336725243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6421: real time      0.6474
  RMM-DIIS:  cpu time      2.7190: real time      2.7426
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.8090: real time      4.8457

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4857311E-03  (-0.4595479E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711524 magnetization       0.0001014

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.8458  0.8458  0.4941  0.4941

  free energy =  -0.182336773816E+04  energy without entropy=  -0.182336773816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6426: real time      0.6481
  RMM-DIIS:  cpu time      2.4051: real time      2.4264
    ORTHCH:  cpu time      0.1380: real time      0.1392
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3480: real time      4.3818

 eigenvalue-minimisations  :  2221
 total energy-change (2. order) :-0.7147691E-04  (-0.6407480E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711524 magnetization       0.0001014

  free energy =  -0.182336780963E+04  energy without entropy=  -0.182336780963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.450   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1429: real time      0.1439
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7171: real time      1.7302
    FORCOR:  cpu time      1.1912: real time      1.1979
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780963 eV

  energy  without entropy=    -1823.36780963  energy(sigma->0) =    -1823.36780963
 
 d Force = 0.3424123E-06[ 0.286E-06, 0.399E-06]  d Energy =-0.5149661E-05 0.549E-05
 d Force =-0.2897395E-03[-0.290E-03,-0.290E-03]  d Ewald  =-0.2897391E-03-0.400E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004078    0.001672
  FORCE total and by dimension    0.028968    0.003123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.949
    WAVPRE:  cpu time      0.4267: real time      0.4809
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135675.27 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6701: real time      0.6753
     LOOP+:  cpu time     39.7070: real time     40.0828


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1723: real time      0.1739
    SETDIJ:  cpu time      1.0177: real time      1.0227
     EDDAV:  cpu time      5.2814: real time      5.3242
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1510: real time      0.1519
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.6299: real time      6.6803

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.7409561E-02  (-0.2732104E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6725045 magnetization      -0.0002954

  free energy =  -0.182336032860E+04  energy without entropy=  -0.182336032860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1518
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6484: real time      0.6537
  RMM-DIIS:  cpu time      3.2678: real time      3.2956
    ORTHCH:  cpu time      0.1453: real time      0.1464
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3742: real time      5.4179

 eigenvalue-minimisations  :  3331
 total energy-change (2. order) :-0.5694105E-02  (-0.5683346E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714243 magnetization      -0.0001423

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752

  free energy =  -0.182336602270E+04  energy without entropy=  -0.182336602270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0294: real time      1.0411
    EDDIAG:  cpu time      0.6427: real time      0.6481
  RMM-DIIS:  cpu time      3.4549: real time      3.4848
    ORTHCH:  cpu time      0.1432: real time      0.1446
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5670: real time      5.6175

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.1606822E-02  (-0.1522341E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708359 magnetization      -0.0001016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0370
  1.4357  0.6384

  free energy =  -0.182336762952E+04  energy without entropy=  -0.182336762952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1769: real time      0.1781
    SETDIJ:  cpu time      1.0152: real time      1.0203
    EDDIAG:  cpu time      0.6394: real time      0.6450
  RMM-DIIS:  cpu time      2.7283: real time      2.7511
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.6974: real time      4.7333

 eigenvalue-minimisations  :  2669
 total energy-change (2. order) :-0.1566307E-03  (-0.1415278E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708359 magnetization      -0.0001016

  free energy =  -0.182336778615E+04  energy without entropy=  -0.182336778615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1444
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.8095: real time      1.8232
    FORCOR:  cpu time      1.1918: real time      1.1977
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778615 eV

  energy  without entropy=    -1823.36778615  energy(sigma->0) =    -1823.36778615
 
 d Force = 0.3755436E-06[ 0.304E-06, 0.447E-06]  d Energy =-0.2348057E-04 0.239E-04
 d Force =-0.3120087E-03[-0.312E-03,-0.312E-03]  d Ewald  =-0.3120085E-03-0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004144    0.001669
  FORCE total and by dimension    0.028903    0.003227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367786  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.868 BETA=-0.870
    WAVPRE:  cpu time      0.4324: real time      0.4947
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135675.77 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6324: real time      0.6379
     LOOP+:  cpu time     27.8609: real time     28.1443


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1479
    SETDIJ:  cpu time      1.0169: real time      1.0221
     EDDAV:  cpu time      7.2876: real time      7.3496
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.6008: real time      8.6704

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.4892784E-01  (-0.2338319E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6686101 magnetization      -0.0035298

  free energy =  -0.182331870168E+04  energy without entropy=  -0.182331870168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6515: real time      0.6569
  RMM-DIIS:  cpu time      3.2587: real time      3.2860
    ORTHCH:  cpu time      0.1430: real time      0.1444
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3675: real time      5.4085

 eigenvalue-minimisations  :  3322
 total energy-change (2. order) :-0.3925232E-01  (-0.3926186E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696550 magnetization      -0.0004656

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.182335795400E+04  energy without entropy=  -0.182335795400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0393: real time      1.0450
    EDDIAG:  cpu time      0.6449: real time      0.6504
  RMM-DIIS:  cpu time      3.4355: real time      3.4652
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5530: real time      5.5970

 eigenvalue-minimisations  :  3498
 total energy-change (2. order) :-0.8688228E-02  (-0.8024197E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699159 magnetization       0.0003069

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  0.7252  0.7252

  free energy =  -0.182336664222E+04  energy without entropy=  -0.182336664222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      3.3796: real time      3.4056
    ORTHCH:  cpu time      0.1511: real time      0.1523
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2132: real time      0.2145
    MIXING:  cpu time      0.0050: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      5.5534: real time      5.5937

 eigenvalue-minimisations  :  2935
 total energy-change (2. order) :-0.9833246E-03  (-0.8970014E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708542 magnetization       0.0002065

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8906
  1.2554  0.7854  0.6309

  free energy =  -0.182336762555E+04  energy without entropy=  -0.182336762555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0435: real time      1.0487
    EDDIAG:  cpu time      0.7950: real time      0.8011
  RMM-DIIS:  cpu time      2.6219: real time      2.6451
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7471: real time      4.7837

 eigenvalue-minimisations  :  2533
 total energy-change (2. order) :-0.1685509E-03  (-0.1631867E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708542 magnetization       0.0002065

  free energy =  -0.182336779410E+04  energy without entropy=  -0.182336779410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1425
    FORLOC:  cpu time      0.0505: real time      0.0512
    FORNL :  cpu time      1.9023: real time      1.9161
    FORCOR:  cpu time      1.9462: real time      1.9552
    FORHAR:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779410 eV

  energy  without entropy=    -1823.36779410  energy(sigma->0) =    -1823.36779410
 
 d Force = 0.3699514E-06[ 0.285E-06, 0.455E-06]  d Energy = 0.7946859E-05-0.758E-05
 d Force =-0.3319857E-03[-0.332E-03,-0.332E-03]  d Ewald  =-0.3319860E-03 0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2131: real time      1.2202


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004410    0.001687
  FORCE total and by dimension    0.029213    0.003557
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.94E-06

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.959
    WAVPRE:  cpu time      0.4472: real time      0.5102
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135675.83 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6327: real time      0.6379
     LOOP+:  cpu time     36.2714: real time     36.6427


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0180: real time      1.0231
     EDDAV:  cpu time      4.9967: real time      5.0376
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1506: real time      0.1515
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.3182: real time      6.3667

 eigenvalue-minimisations  :  3018
 total energy-change (2. order) : 0.7677384E-02  (-0.2453585E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716211 magnetization       0.0011795

  free energy =  -0.182335994816E+04  energy without entropy=  -0.182335994816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1558
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.7354: real time      0.7417
  RMM-DIIS:  cpu time      3.0097: real time      3.0352
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1499: real time      0.1510
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2005: real time      5.2460

 eigenvalue-minimisations  :  3071
 total energy-change (2. order) :-0.5907192E-02  (-0.5906088E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707660 magnetization       0.0009084

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231

  free energy =  -0.182336585536E+04  energy without entropy=  -0.182336585536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0150: real time      1.0196
    EDDIAG:  cpu time      0.6350: real time      0.6403
  RMM-DIIS:  cpu time      3.1928: real time      3.2201
    ORTHCH:  cpu time      0.1447: real time      0.1459
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2844: real time      5.3249

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1807471E-02  (-0.1742780E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702965 magnetization       0.0003308

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5604
  0.5604  0.5604

  free energy =  -0.182336766283E+04  energy without entropy=  -0.182336766283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1741: real time      0.1754
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.7542: real time      0.7615
  RMM-DIIS:  cpu time      2.5668: real time      2.5886
    ORTHCH:  cpu time      0.1388: real time      0.1399
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6487: real time      4.6847

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1365314E-03  (-0.1257794E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702965 magnetization       0.0003308

  free energy =  -0.182336779936E+04  energy without entropy=  -0.182336779936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7210: real time      1.7349
    FORCOR:  cpu time      1.1936: real time      1.1995
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779936 eV

  energy  without entropy=    -1823.36779936  energy(sigma->0) =    -1823.36779936
 
 d Force = 0.3860332E-06[ 0.334E-06, 0.438E-06]  d Energy = 0.5259237E-05-0.487E-05
 d Force =-0.3476638E-03[-0.348E-03,-0.348E-03]  d Ewald  =-0.3476638E-03 0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004538    0.001706
  FORCE total and by dimension    0.029557    0.003719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 1.902 BETA=-0.902
    WAVPRE:  cpu time      0.4316: real time      0.4907
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135676.33 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6343
     LOOP+:  cpu time     26.9584: real time     27.2259


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0183: real time      1.0234
     EDDAV:  cpu time      5.0465: real time      5.0873
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3648: real time      6.4133

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.5900581E-02  (-0.1304378E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6724527 magnetization       0.0006415

  free energy =  -0.182336176225E+04  energy without entropy=  -0.182336176225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1512
    SETDIJ:  cpu time      1.0133: real time      1.0192
    EDDIAG:  cpu time      0.6510: real time      0.6564
  RMM-DIIS:  cpu time      3.1617: real time      3.1887
    ORTHCH:  cpu time      0.1434: real time      0.1489
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2704: real time      5.3162

 eigenvalue-minimisations  :  3177
 total energy-change (2. order) :-0.4470524E-02  (-0.4470272E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716807 magnetization       0.0007730

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5689
  0.5689

  free energy =  -0.182336623277E+04  energy without entropy=  -0.182336623277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0137: real time      1.0189
    EDDIAG:  cpu time      0.6421: real time      0.6478
  RMM-DIIS:  cpu time      3.2500: real time      3.2785
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1484: real time      0.1494
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3414: real time      5.3839

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.1455100E-02  (-0.1411189E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710599 magnetization       0.0003203

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5792
  0.5792  0.5792

  free energy =  -0.182336768787E+04  energy without entropy=  -0.182336768787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6437: real time      0.6491
  RMM-DIIS:  cpu time      2.5852: real time      2.6068
    ORTHCH:  cpu time      0.2065: real time      0.2086
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.5986: real time      4.6338

 eigenvalue-minimisations  :  2355
 total energy-change (2. order) :-0.1162672E-03  (-0.1083921E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710599 magnetization       0.0003203

  free energy =  -0.182336780414E+04  energy without entropy=  -0.182336780414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1439
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.7270: real time      1.7401
    FORCOR:  cpu time      1.1931: real time      1.1992
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780414 eV

  energy  without entropy=    -1823.36780414  energy(sigma->0) =    -1823.36780414
 
 d Force = 0.4257126E-06[ 0.365E-06, 0.486E-06]  d Energy = 0.4779409E-05-0.435E-05
 d Force =-0.3602679E-03[-0.360E-03,-0.360E-03]  d Ewald  =-0.3602683E-03 0.393E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004661    0.001726
  FORCE total and by dimension    0.029904    0.003882
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.971
    WAVPRE:  cpu time      0.4390: real time      0.4949
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135677.01 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6320: real time      0.6369
     LOOP+:  cpu time     27.0803: real time     27.3546


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1492
    SETDIJ:  cpu time      1.0190: real time      1.0240
     EDDAV:  cpu time      5.1088: real time      5.1506
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4264: real time      6.4758

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.3495046E-02  (-0.1944132E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6724567 magnetization      -0.0002458

  free energy =  -0.182336419282E+04  energy without entropy=  -0.182336419282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6514: real time      0.6569
  RMM-DIIS:  cpu time      3.1970: real time      3.2247
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1507: real time      0.1517
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3007: real time      5.3421

 eigenvalue-minimisations  :  3251
 total energy-change (2. order) :-0.2815206E-02  (-0.2815446E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713292 magnetization      -0.0000118

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5795
  0.5795

  free energy =  -0.182336700803E+04  energy without entropy=  -0.182336700803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1613: real time      0.1645
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.7294: real time      0.7358
  RMM-DIIS:  cpu time      3.2473: real time      3.2749
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4397: real time      5.4839

 eigenvalue-minimisations  :  3167
 total energy-change (2. order) :-0.7410264E-03  (-0.7106795E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709208 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5552
  0.5552  0.5552

  free energy =  -0.182336774906E+04  energy without entropy=  -0.182336774906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6386: real time      0.6442
  RMM-DIIS:  cpu time      2.3956: real time      2.4159
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3332: real time      4.3665

 eigenvalue-minimisations  :  2225
 total energy-change (2. order) :-0.6857762E-04  (-0.6363215E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709208 magnetization      -0.0000002

  free energy =  -0.182336781764E+04  energy without entropy=  -0.182336781764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0488: real time      0.0489
    FORNL :  cpu time      1.7169: real time      1.7301
    FORCOR:  cpu time      1.2021: real time      1.2117
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781764 eV

  energy  without entropy=    -1823.36781764  energy(sigma->0) =    -1823.36781764
 
 d Force = 0.4493405E-06[ 0.378E-06, 0.521E-06]  d Energy = 0.1349698E-04-0.130E-04
 d Force =-0.3708329E-03[-0.371E-03,-0.371E-03]  d Ewald  =-0.3708325E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004835    0.001743
  FORCE total and by dimension    0.030189    0.004137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
    WAVPRE:  cpu time      0.4375: real time      0.4994
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.84 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6309: real time      0.6361
     LOOP+:  cpu time     26.9998: real time     27.2871


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0169: real time      1.0221
     EDDAV:  cpu time      5.3054: real time      5.3480
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1590: real time      0.1600
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6321: real time      6.6826

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.4753799E-02  (-0.2055322E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710978 magnetization      -0.0013805

  free energy =  -0.182336299526E+04  energy without entropy=  -0.182336299526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1792: real time      0.1805
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6475: real time      0.6531
  RMM-DIIS:  cpu time      2.9644: real time      2.9895
    ORTHCH:  cpu time      0.1400: real time      0.1412
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0957: real time      5.1349

 eigenvalue-minimisations  :  2977
 total energy-change (2. order) :-0.3857951E-02  (-0.3858474E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711235 magnetization      -0.0007095

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5577
  0.5577

  free energy =  -0.182336685321E+04  energy without entropy=  -0.182336685321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.6376: real time      0.6430
  RMM-DIIS:  cpu time      2.9944: real time      3.0206
    ORTHCH:  cpu time      0.1400: real time      0.1418
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      5.0861: real time      5.1268

 eigenvalue-minimisations  :  2874
 total energy-change (2. order) :-0.8393515E-03  (-0.7667287E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710668 magnetization      -0.0002207

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.6022  0.6022

  free energy =  -0.182336769256E+04  energy without entropy=  -0.182336769256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6383: real time      0.6439
  RMM-DIIS:  cpu time      2.3160: real time      2.3355
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2519: real time      4.2843

 eigenvalue-minimisations  :  2098
 total energy-change (2. order) :-0.1137630E-03  (-0.9880412E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710668 magnetization      -0.0002207

  free energy =  -0.182336780632E+04  energy without entropy=  -0.182336780632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7208: real time      1.7355
    FORCOR:  cpu time      1.1925: real time      1.1985
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780632 eV

  energy  without entropy=    -1823.36780632  energy(sigma->0) =    -1823.36780632
 
 d Force = 0.4652696E-06[ 0.395E-06, 0.535E-06]  d Energy =-0.1131122E-04 0.118E-04
 d Force =-0.3768163E-03[-0.377E-03,-0.377E-03]  d Ewald  =-0.3768163E-03 0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004977    0.001751
  FORCE total and by dimension    0.030321    0.004272
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.985
    WAVPRE:  cpu time      0.4259: real time      0.4860
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135680.85 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7437: real time      0.7492
     LOOP+:  cpu time     26.6616: real time     26.9297


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0197: real time      1.0246
     EDDAV:  cpu time      5.2404: real time      5.2838
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1867: real time      0.1877
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      6.6008: real time      6.6518

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.1980422E-01  (-0.5121861E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706702 magnetization      -0.0011348

  free energy =  -0.182334788834E+04  energy without entropy=  -0.182334788834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1856: real time      0.1876
    SETDIJ:  cpu time      1.0153: real time      1.0200
    EDDIAG:  cpu time      0.6862: real time      0.6916
  RMM-DIIS:  cpu time      3.0816: real time      3.1075
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1603: real time      0.1615
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2703: real time      5.3106

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.1493581E-01  (-0.1493694E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709514 magnetization      -0.0007006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5317
  0.5317

  free energy =  -0.182336282415E+04  energy without entropy=  -0.182336282415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0152: real time      1.0199
    EDDIAG:  cpu time      0.6365: real time      0.6420
  RMM-DIIS:  cpu time      3.2989: real time      3.3275
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.3829: real time      5.4248

 eigenvalue-minimisations  :  3285
 total energy-change (2. order) :-0.4360203E-02  (-0.4226998E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704285 magnetization      -0.0002712

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  0.5262  0.5262

  free energy =  -0.182336718435E+04  energy without entropy=  -0.182336718435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.7188: real time      0.7278
  RMM-DIIS:  cpu time      2.6687: real time      2.6914
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.8376: real time      4.8773

 eigenvalue-minimisations  :  2559
 total energy-change (2. order) :-0.5257735E-03  (-0.5076560E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707876 magnetization      -0.0002287

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  0.6565  0.6565  0.4463

  free energy =  -0.182336771013E+04  energy without entropy=  -0.182336771013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1653: real time      0.1694
    SETDIJ:  cpu time      1.0153: real time      1.0204
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      2.3918: real time      2.4118
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3493: real time      4.3852

 eigenvalue-minimisations  :  2250
 total energy-change (2. order) :-0.1050519E-03  (-0.1029664E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707876 magnetization      -0.0002287

  free energy =  -0.182336781518E+04  energy without entropy=  -0.182336781518E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1439
    FORLOC:  cpu time      0.0509: real time      0.0512
    FORNL :  cpu time      1.7183: real time      1.7317
    FORCOR:  cpu time      1.2108: real time      1.2175
    FORHAR:  cpu time      0.0944: real time      0.0948
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781518 eV

  energy  without entropy=    -1823.36781518  energy(sigma->0) =    -1823.36781518
 
 d Force = 0.4933720E-06[ 0.434E-06, 0.553E-06]  d Energy = 0.8852949E-05-0.836E-05
 d Force =-0.3782524E-03[-0.378E-03,-0.378E-03]  d Ewald  =-0.3782525E-03 0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2838: real time      1.2908


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005149    0.001768
  FORCE total and by dimension    0.030624    0.004459
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.10E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.983
    WAVPRE:  cpu time      0.4429: real time      0.5077
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135682.21 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6310: real time      0.6360
     LOOP+:  cpu time     32.0684: real time     32.3809


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1502
    SETDIJ:  cpu time      1.0171: real time      1.0221
     EDDAV:  cpu time      7.4681: real time      7.5278
       DOS:  cpu time      0.0228: real time      0.0229
    CHARGE:  cpu time      0.1600: real time      0.1610
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      8.8207: real time      8.8880

 eigenvalue-minimisations  :  4500
 total energy-change (2. order) : 0.3789410E-01  (-0.1482876E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700270 magnetization       0.0012112

  free energy =  -0.182332981603E+04  energy without entropy=  -0.182332981603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1845
    SETDIJ:  cpu time      1.0156: real time      1.0208
    EDDIAG:  cpu time      0.6505: real time      0.6560
  RMM-DIIS:  cpu time      3.1934: real time      3.2203
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1520: real time      0.1530
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.3091: real time      5.3771

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.3000914E-01  (-0.3000963E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704352 magnetization      -0.0006733

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4970
  0.4970

  free energy =  -0.182335982517E+04  energy without entropy=  -0.182335982517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.6658: real time      0.6761
  RMM-DIIS:  cpu time      3.5658: real time      3.6081
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6808: real time      5.7416

 eigenvalue-minimisations  :  3334
 total energy-change (2. order) :-0.6736133E-02  (-0.6387387E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701882 magnetization      -0.0008786

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  0.5547  0.5547

  free energy =  -0.182336656130E+04  energy without entropy=  -0.182336656130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6388: real time      0.6443
  RMM-DIIS:  cpu time      2.8186: real time      2.8421
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9061: real time      4.9433

 eigenvalue-minimisations  :  2757
 total energy-change (2. order) :-0.1149746E-02  (-0.1112539E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705488 magnetization      -0.0006310

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6002
  0.6774  0.6774  0.4459

  free energy =  -0.182336771104E+04  energy without entropy=  -0.182336771104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1512: real time      0.1528
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      2.4538: real time      2.4739
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4012: real time      4.4342

 eigenvalue-minimisations  :  2295
 total energy-change (2. order) :-0.1018162E-03  (-0.9940857E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705488 magnetization      -0.0006310

  free energy =  -0.182336781286E+04  energy without entropy=  -0.182336781286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1422
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      2.7526: real time      2.7725
    FORCOR:  cpu time      1.1937: real time      1.2061
    FORHAR:  cpu time      0.0630: real time      0.0632
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781286 eV

  energy  without entropy=    -1823.36781286  energy(sigma->0) =    -1823.36781286
 
 d Force = 0.5333636E-06[ 0.472E-06, 0.595E-06]  d Energy =-0.2316585E-05 0.285E-05
 d Force =-0.3766010E-03[-0.377E-03,-0.377E-03]  d Ewald  =-0.3766009E-03-0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2100: real time      1.2166


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005176    0.001787
  FORCE total and by dimension    0.030960    0.004590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
    WAVPRE:  cpu time     12.5462: real time     13.0364
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135682.85 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6346: real time      0.6410
     LOOP+:  cpu time     47.7633: real time     48.5784


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1508
    SETDIJ:  cpu time      1.0185: real time      1.0237
     EDDAV:  cpu time      7.2828: real time      7.3467
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1468: real time      0.1478
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.6036: real time      8.6751

 eigenvalue-minimisations  :  4932
 total energy-change (2. order) : 0.1200461E+00  (-0.3650585E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6595724 magnetization       0.0125991

  free energy =  -0.182324766498E+04  energy without entropy=  -0.182324766498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1516: real time      0.1704
    SETDIJ:  cpu time      1.0286: real time      1.0402
    EDDIAG:  cpu time      0.6505: real time      0.6561
  RMM-DIIS:  cpu time      3.2744: real time      3.3044
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3932: real time      5.4613

 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.9507219E-01  (-0.9508432E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6669057 magnetization       0.0041868

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5052
  0.5052

  free energy =  -0.182334273717E+04  energy without entropy=  -0.182334273717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0150: real time      1.0202
    EDDIAG:  cpu time      0.8078: real time      0.8140
  RMM-DIIS:  cpu time      3.5177: real time      3.5505
    ORTHCH:  cpu time      0.1617: real time      0.1635
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8003: real time      5.8485

 eigenvalue-minimisations  :  3597
 total energy-change (2. order) :-0.2308329E-01  (-0.2113645E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702181 magnetization       0.0005773

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5550
  0.5550  0.5550

  free energy =  -0.182336582046E+04  energy without entropy=  -0.182336582046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0155: real time      1.0204
    EDDIAG:  cpu time      0.6399: real time      0.6457
  RMM-DIIS:  cpu time      2.8675: real time      2.8940
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9586: real time      4.9990

 eigenvalue-minimisations  :  2882
 total energy-change (2. order) :-0.1637193E-02  (-0.1447136E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708545 magnetization       0.0001031

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.7117  0.7117  0.4818

  free energy =  -0.182336745766E+04  energy without entropy=  -0.182336745766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.2101
    SETDIJ:  cpu time      1.0148: real time      1.0203
    EDDIAG:  cpu time      0.6366: real time      0.6422
  RMM-DIIS:  cpu time      2.6793: real time      2.7023
    ORTHCH:  cpu time      0.1369: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      4.7666: real time      4.8641

 eigenvalue-minimisations  :  2534
 total energy-change (2. order) :-0.3217697E-03  (-0.3057254E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712555 magnetization      -0.0000445

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  0.9278  0.9278  0.5183  0.5183

  free energy =  -0.182336777943E+04  energy without entropy=  -0.182336777943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6409: real time      0.6462
  RMM-DIIS:  cpu time      2.3562: real time      2.3772
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2967: real time      4.3301

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.4433185E-04  (-0.3986326E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712555 magnetization      -0.0000445

  free energy =  -0.182336782376E+04  energy without entropy=  -0.182336782376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7219: real time      1.7351
    FORCOR:  cpu time      1.1938: real time      1.2001
    FORHAR:  cpu time      0.0608: real time      0.0636
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782376 eV

  energy  without entropy=    -1823.36782376  energy(sigma->0) =    -1823.36782376
 
 d Force = 0.5800656E-06[ 0.522E-06, 0.638E-06]  d Energy = 0.1089869E-04-0.103E-04
 d Force =-0.3714975E-03[-0.371E-03,-0.372E-03]  d Ewald  =-0.3714972E-03-0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005354    0.001791
  FORCE total and by dimension    0.031023    0.004721
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.948
    WAVPRE:  cpu time      0.5150: real time      0.6109
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135683.25 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7115: real time      0.7176
     LOOP+:  cpu time     39.4745: real time     39.9831


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1499
    SETDIJ:  cpu time      1.0183: real time      1.0232
     EDDAV:  cpu time      5.4020: real time      5.4450
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0064: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      6.7232: real time      6.7737

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) : 0.7461754E-02  (-0.4005011E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6727661 magnetization       0.0012576

  free energy =  -0.182336031767E+04  energy without entropy=  -0.182336031767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1801: real time      0.1819
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6489: real time      0.6542
  RMM-DIIS:  cpu time      3.2364: real time      3.2635
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3666: real time      5.4080

 eigenvalue-minimisations  :  3187
 total energy-change (2. order) :-0.5758441E-02  (-0.5757174E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710811 magnetization       0.0006524

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286

  free energy =  -0.182336607611E+04  energy without entropy=  -0.182336607611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0153: real time      1.0203
    EDDIAG:  cpu time      0.6406: real time      0.6461
  RMM-DIIS:  cpu time      3.2682: real time      3.2961
    ORTHCH:  cpu time      0.1411: real time      0.1424
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3638: real time      5.4056

 eigenvalue-minimisations  :  3245
 total energy-change (2. order) :-0.1600302E-02  (-0.1552613E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703184 magnetization       0.0000959

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6386
  0.6386  0.6386

  free energy =  -0.182336767642E+04  energy without entropy=  -0.182336767642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0220: real time      1.0272
    EDDIAG:  cpu time      0.6419: real time      0.6475
  RMM-DIIS:  cpu time      2.5685: real time      2.5900
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.5170: real time      4.5515

 eigenvalue-minimisations  :  2363
 total energy-change (2. order) :-0.1249460E-03  (-0.1151282E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703184 magnetization       0.0000959

  free energy =  -0.182336780136E+04  energy without entropy=  -0.182336780136E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7252: real time      1.7386
    FORCOR:  cpu time      1.1937: real time      1.1997
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780136 eV

  energy  without entropy=    -1823.36780136  energy(sigma->0) =    -1823.36780136
 
 d Force = 0.6142341E-06[ 0.538E-06, 0.691E-06]  d Energy =-0.2239733E-04 0.230E-04
 d Force =-0.3625212E-03[-0.362E-03,-0.363E-03]  d Ewald  =-0.3625214E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005331    0.001770
  FORCE total and by dimension    0.030659    0.004809
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.907 BETA=-0.909
    WAVPRE:  cpu time      0.4344: real time      0.5096
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135684.32 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6302: real time      0.6353
     LOOP+:  cpu time     27.4690: real time     27.7721


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1505
    SETDIJ:  cpu time      1.0177: real time      1.0232
     EDDAV:  cpu time      4.9907: real time      5.0417
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1521: real time      0.1531
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3133: real time      6.3724

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.2580207E-02  (-0.1042008E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6724522 magnetization      -0.0004197

  free energy =  -0.182336509621E+04  energy without entropy=  -0.182336509621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1544
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.8180: real time      0.8240
  RMM-DIIS:  cpu time      3.1855: real time      3.2127
    ORTHCH:  cpu time      0.1307: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4484: real time      5.5017

 eigenvalue-minimisations  :  3238
 total energy-change (2. order) :-0.2113817E-02  (-0.2113593E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716368 magnetization      -0.0003686

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480

  free energy =  -0.182336721003E+04  energy without entropy=  -0.182336721003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2262: real time      0.2277
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6529: real time      0.6584
  RMM-DIIS:  cpu time      3.0989: real time      3.1259
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2810: real time      5.3220

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.5664557E-03  (-0.5420883E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713386 magnetization      -0.0001369

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510  0.6510

  free energy =  -0.182336777648E+04  energy without entropy=  -0.182336777648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0144: real time      1.0196
    EDDIAG:  cpu time      0.6412: real time      0.6469
  RMM-DIIS:  cpu time      2.3867: real time      2.4080
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3273: real time      4.3615

 eigenvalue-minimisations  :  2221
 total energy-change (2. order) :-0.5032580E-04  (-0.4540419E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713386 magnetization      -0.0001369

  free energy =  -0.182336782681E+04  energy without entropy=  -0.182336782681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7202: real time      1.7339
    FORCOR:  cpu time      1.1932: real time      1.1988
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782681 eV

  energy  without entropy=    -1823.36782681  energy(sigma->0) =    -1823.36782681
 
 d Force = 0.6485867E-06[ 0.598E-06, 0.699E-06]  d Energy = 0.2544556E-04-0.248E-04
 d Force =-0.3496392E-03[-0.350E-03,-0.350E-03]  d Ewald  =-0.3496392E-03-0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005355    0.001765
  FORCE total and by dimension    0.030566    0.004987
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.965
    WAVPRE:  cpu time      0.4300: real time      0.4920
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.61 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6305: real time      0.6355
     LOOP+:  cpu time     26.9022: real time     27.1917


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1507
    SETDIJ:  cpu time      1.0171: real time      1.0217
     EDDAV:  cpu time      5.7407: real time      5.7860
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1479: real time      0.1487
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.0603: real time      7.1125

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.7401080E-02  (-0.9190453E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714920 magnetization       0.0001811

  free energy =  -0.182336037540E+04  energy without entropy=  -0.182336037540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6499: real time      0.6560
  RMM-DIIS:  cpu time      3.6066: real time      3.6343
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7060: real time      5.7478

 eigenvalue-minimisations  :  3049
 total energy-change (2. order) :-0.5482234E-02  (-0.5482873E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708633 magnetization      -0.0002246

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5464
  0.5464

  free energy =  -0.182336585764E+04  energy without entropy=  -0.182336585764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1733: real time      0.1750
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6432: real time      0.6523
  RMM-DIIS:  cpu time      3.1982: real time      3.2254
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.3172: real time      5.3618

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1806044E-02  (-0.1777076E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704977 magnetization      -0.0000859

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5294
  0.5294  0.5294

  free energy =  -0.182336766368E+04  energy without entropy=  -0.182336766368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0141: real time      1.0188
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      2.4133: real time      2.4334
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3522: real time      4.3847

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.1362785E-03  (-0.1331904E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704977 magnetization      -0.0000859

  free energy =  -0.182336779996E+04  energy without entropy=  -0.182336779996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1428
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7852: real time      1.7993
    FORCOR:  cpu time      1.1949: real time      1.2005
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779996 eV

  energy  without entropy=    -1823.36779996  energy(sigma->0) =    -1823.36779996
 
 d Force = 0.7067051E-06[ 0.656E-06, 0.757E-06]  d Energy =-0.2684908E-04 0.276E-04
 d Force =-0.3326116E-03[-0.333E-03,-0.333E-03]  d Ewald  =-0.3326118E-03 0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005439    0.001777
  FORCE total and by dimension    0.030780    0.005076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
    WAVPRE:  cpu time      0.4432: real time      0.4995
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6316: real time      0.6369
     LOOP+:  cpu time     28.0059: real time     28.2825


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1495
    SETDIJ:  cpu time      1.0178: real time      1.0225
     EDDAV:  cpu time      5.3027: real time      5.3461
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6189: real time      6.6696

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) : 0.7665418E-02  (-0.2261227E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712936 magnetization       0.0001823

  free energy =  -0.182335999826E+04  energy without entropy=  -0.182335999826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0162: real time      1.0210
    EDDIAG:  cpu time      0.6560: real time      0.6614
  RMM-DIIS:  cpu time      3.0981: real time      3.1253
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1485: real time      0.1494
    MIXING:  cpu time      0.0025: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      5.2079: real time      5.2499

 eigenvalue-minimisations  :  3146
 total energy-change (2. order) :-0.5967115E-02  (-0.5967411E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711621 magnetization       0.0003590

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5554
  0.5554

  free energy =  -0.182336596538E+04  energy without entropy=  -0.182336596538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1624
    SETDIJ:  cpu time      1.0182: real time      1.0234
    EDDIAG:  cpu time      0.6544: real time      0.6600
  RMM-DIIS:  cpu time      3.3219: real time      3.3504
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4383: real time      5.4841

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.1647335E-02  (-0.1583856E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709508 magnetization       0.0002615

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5538
  0.5538  0.5538

  free energy =  -0.182336761271E+04  energy without entropy=  -0.182336761271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.6547: real time      0.6603
  RMM-DIIS:  cpu time      2.5997: real time      2.6211
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5552: real time      4.5893

 eigenvalue-minimisations  :  2468
 total energy-change (2. order) :-0.1810055E-03  (-0.1693902E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709508 magnetization       0.0002615

  free energy =  -0.182336779372E+04  energy without entropy=  -0.182336779372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1438
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7208: real time      1.7337
    FORCOR:  cpu time      1.2054: real time      1.2120
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779372 eV

  energy  without entropy=    -1823.36779372  energy(sigma->0) =    -1823.36779372
 
 d Force = 0.7682066E-06[ 0.718E-06, 0.819E-06]  d Energy =-0.6240742E-05 0.701E-05
 d Force =-0.3123398E-03[-0.312E-03,-0.312E-03]  d Ewald  =-0.3123396E-03-0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005504    0.001772
  FORCE total and by dimension    0.030698    0.005161
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.965
    WAVPRE:  cpu time      0.4349: real time      0.4909
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135684.92 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6301: real time      0.6356
     LOOP+:  cpu time     27.3240: real time     27.6040


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0186: real time      1.0235
     EDDAV:  cpu time      5.4387: real time      5.4843
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.7567: real time      6.8098

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) : 0.2364593E-01  (-0.3510635E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701438 magnetization      -0.0016940

  free energy =  -0.182334396678E+04  energy without entropy=  -0.182334396678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1738: real time      0.1751
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.7865: real time      0.7933
  RMM-DIIS:  cpu time      3.1843: real time      3.2122
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4455: real time      5.4886

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.1866019E-01  (-0.1866065E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706571 magnetization      -0.0003369

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5244
  0.5244

  free energy =  -0.182336262697E+04  energy without entropy=  -0.182336262697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0141: real time      1.0198
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      3.4657: real time      3.4954
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5522: real time      5.5962

 eigenvalue-minimisations  :  3447
 total energy-change (2. order) :-0.4466779E-02  (-0.4232917E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705569 magnetization       0.0000666

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5572
  0.5572  0.5572

  free energy =  -0.182336709375E+04  energy without entropy=  -0.182336709375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1595: real time      0.1614
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6447: real time      0.6501
  RMM-DIIS:  cpu time      2.8180: real time      2.8417
    ORTHCH:  cpu time      0.1376: real time      0.1390
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9258: real time      4.9639

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6259193E-03  (-0.5870338E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709661 magnetization       0.0001076

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.7136  0.7136  0.4726

  free energy =  -0.182336771967E+04  energy without entropy=  -0.182336771967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6393: real time      0.6447
  RMM-DIIS:  cpu time      2.4739: real time      2.4950
    ORTHCH:  cpu time      0.1408: real time      0.1420
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4162: real time      4.4498

 eigenvalue-minimisations  :  2309
 total energy-change (2. order) :-0.9772155E-04  (-0.9341639E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709661 magnetization       0.0001076

  free energy =  -0.182336781739E+04  energy without entropy=  -0.182336781739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1557: real time      0.1566
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7176: real time      1.7307
    FORCOR:  cpu time      1.1925: real time      1.1985
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781739 eV

  energy  without entropy=    -1823.36781739  energy(sigma->0) =    -1823.36781739
 
 d Force = 0.8106265E-06[ 0.743E-06, 0.878E-06]  d Energy = 0.2367140E-04-0.229E-04
 d Force =-0.2889917E-03[-0.289E-03,-0.289E-03]  d Ewald  =-0.2889915E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2101: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005510    0.001765
  FORCE total and by dimension    0.030564    0.005185
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.973
    WAVPRE:  cpu time      0.4394: real time      0.5012
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135684.92 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6331: real time      0.6386
     LOOP+:  cpu time     32.6104: real time     32.9280


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0183: real time      1.0233
     EDDAV:  cpu time      5.2303: real time      5.2801
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5480: real time      6.6054

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.5753440E-02  (-0.1569877E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713697 magnetization      -0.0005721

  free energy =  -0.182336196623E+04  energy without entropy=  -0.182336196623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0158: real time      1.0207
    EDDIAG:  cpu time      0.6491: real time      0.6545
  RMM-DIIS:  cpu time      3.1205: real time      3.1468
    ORTHCH:  cpu time      0.1814: real time      0.1825
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1780: real time      0.1791
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.2966: real time      5.3368

 eigenvalue-minimisations  :  3167
 total energy-change (2. order) :-0.4397543E-02  (-0.4395240E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712088 magnetization      -0.0005237

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.182336636377E+04  energy without entropy=  -0.182336636377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1868: real time      0.1903
    SETDIJ:  cpu time      1.0163: real time      1.0213
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      3.2821: real time      3.3097
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4149: real time      5.4585

 eigenvalue-minimisations  :  3253
 total energy-change (2. order) :-0.1292050E-02  (-0.1239539E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709603 magnetization      -0.0002785

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262  0.6262

  free energy =  -0.182336765582E+04  energy without entropy=  -0.182336765582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1522
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6380: real time      0.6436
  RMM-DIIS:  cpu time      2.5397: real time      2.5609
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4806: real time      4.5148

 eigenvalue-minimisations  :  2429
 total energy-change (2. order) :-0.1462463E-03  (-0.1347563E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709603 magnetization      -0.0002785

  free energy =  -0.182336780207E+04  energy without entropy=  -0.182336780207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1435: real time      0.1444
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7211: real time      1.7353
    FORCOR:  cpu time      1.2134: real time      1.2208
    FORHAR:  cpu time      0.0633: real time      0.0636
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780207 eV

  energy  without entropy=    -1823.36780207  energy(sigma->0) =    -1823.36780207
 
 d Force = 0.8429061E-06[ 0.784E-06, 0.902E-06]  d Energy =-0.1532235E-04 0.162E-04
 d Force =-0.2629043E-03[-0.263E-03,-0.263E-03]  d Ewald  =-0.2629044E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2115: real time      1.2183


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005576    0.001753
  FORCE total and by dimension    0.030365    0.005268
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
    WAVPRE:  cpu time      0.4320: real time      0.4957
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135685.05 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6371
     LOOP+:  cpu time     27.2600: real time     27.5479


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0169: real time      1.0219
     EDDAV:  cpu time      5.1663: real time      5.2104
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1528: real time      0.1538
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4877: real time      6.5397

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.4111587E-02  (-0.1910955E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714155 magnetization       0.0000853

  free energy =  -0.182336354423E+04  energy without entropy=  -0.182336354423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1731: real time      0.1743
    SETDIJ:  cpu time      1.0152: real time      1.0203
    EDDIAG:  cpu time      0.8190: real time      0.8704
  RMM-DIIS:  cpu time      3.0444: real time      3.0706
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3419: real time      5.4278

 eigenvalue-minimisations  :  3081
 total energy-change (2. order) :-0.3380710E-02  (-0.3379611E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713186 magnetization       0.0000405

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6195
  0.6195

  free energy =  -0.182336692494E+04  energy without entropy=  -0.182336692494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0137: real time      1.0192
    EDDIAG:  cpu time      0.6369: real time      0.6424
  RMM-DIIS:  cpu time      3.1326: real time      3.1594
    ORTHCH:  cpu time      0.1380: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2166: real time      5.2580

 eigenvalue-minimisations  :  3011
 total energy-change (2. order) :-0.7995161E-03  (-0.7274540E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712577 magnetization       0.0000425

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6345
  0.6345  0.6345

  free energy =  -0.182336772446E+04  energy without entropy=  -0.182336772446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.7587: real time      0.7647
  RMM-DIIS:  cpu time      2.4320: real time      2.4528
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4902: real time      4.5242

 eigenvalue-minimisations  :  2238
 total energy-change (2. order) :-0.9569898E-04  (-0.8027971E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712577 magnetization       0.0000425

  free energy =  -0.182336782016E+04  energy without entropy=  -0.182336782016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1432
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7183: real time      1.7349
    FORCOR:  cpu time      1.1936: real time      1.2009
    FORHAR:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782016 eV

  energy  without entropy=    -1823.36782016  energy(sigma->0) =    -1823.36782016
 
 d Force = 0.8698873E-06[ 0.798E-06, 0.942E-06]  d Energy = 0.1809173E-04-0.172E-04
 d Force =-0.2325219E-03[-0.233E-03,-0.233E-03]  d Ewald  =-0.2325219E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005583    0.001744
  FORCE total and by dimension    0.030203    0.005299
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.976
    WAVPRE:  cpu time      0.4748: real time      0.5336
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135685.17 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6532: real time      0.6591
     LOOP+:  cpu time     27.1027: real time     27.4205


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0165: real time      1.0217
     EDDAV:  cpu time      5.1632: real time      5.2056
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.4802: real time      6.5303

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.2847651E-02  (-0.9534194E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723279 magnetization      -0.0004033

  free energy =  -0.182336487681E+04  energy without entropy=  -0.182336487681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0147: real time      1.0199
    EDDIAG:  cpu time      0.6481: real time      0.6536
  RMM-DIIS:  cpu time      2.9217: real time      2.9480
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0185: real time      5.0587

 eigenvalue-minimisations  :  2931
 total energy-change (2. order) :-0.2242833E-02  (-0.2242537E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714355 magnetization      -0.0001984

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5935
  0.5935

  free energy =  -0.182336711964E+04  energy without entropy=  -0.182336711964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1523
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6452: real time      0.6508
  RMM-DIIS:  cpu time      2.9410: real time      2.9661
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1790: real time      0.1800
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      5.0730: real time      5.1122

 eigenvalue-minimisations  :  2782
 total energy-change (2. order) :-0.6520046E-03  (-0.6309912E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708779 magnetization      -0.0000344

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972  0.5972

  free energy =  -0.182336777165E+04  energy without entropy=  -0.182336777165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1511
    SETDIJ:  cpu time      1.0330: real time      1.0382
    EDDIAG:  cpu time      0.6418: real time      0.6474
  RMM-DIIS:  cpu time      2.2629: real time      2.2822
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2261: real time      4.2585

 eigenvalue-minimisations  :  1993
 total energy-change (2. order) :-0.5909496E-04  (-0.5482862E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708779 magnetization      -0.0000344

  free energy =  -0.182336783074E+04  energy without entropy=  -0.182336783074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0620: real time      0.0622
    FORNL :  cpu time      1.7616: real time      1.7750
    FORCOR:  cpu time      1.1915: real time      1.1976
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783074 eV

  energy  without entropy=    -1823.36783074  energy(sigma->0) =    -1823.36783074
 
 d Force = 0.8856540E-06[ 0.817E-06, 0.954E-06]  d Energy = 0.1058283E-04-0.970E-05
 d Force =-0.1990127E-03[-0.199E-03,-0.199E-03]  d Ewald  =-0.1990129E-03 0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005524    0.001729
  FORCE total and by dimension    0.029944    0.005255
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.976
    WAVPRE:  cpu time      0.4428: real time      0.5127
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135685.48 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6314: real time      0.6365
     LOOP+:  cpu time     26.3678: real time     26.6399


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0178: real time      1.0223
     EDDAV:  cpu time      5.1395: real time      5.1840
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4538: real time      6.5054

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3047053E-02  (-0.1285531E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717069 magnetization      -0.0004564

  free energy =  -0.182336472459E+04  energy without entropy=  -0.182336472459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1517: real time      0.1544
    SETDIJ:  cpu time      1.0164: real time      1.0209
    EDDIAG:  cpu time      0.6501: real time      0.6556
  RMM-DIIS:  cpu time      3.0069: real time      3.0326
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1513: real time      0.1525
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1172: real time      5.1578

 eigenvalue-minimisations  :  3021
 total energy-change (2. order) :-0.2422354E-02  (-0.2422226E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716041 magnetization      -0.0001795

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5696
  0.5696

  free energy =  -0.182336714695E+04  energy without entropy=  -0.182336714695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      4.1386: real time      4.1743
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1528: real time      0.1536
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.2370: real time      6.2862

 eigenvalue-minimisations  :  2893
 total energy-change (2. order) :-0.6122736E-03  (-0.5735859E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714704 magnetization      -0.0000329

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5934
  0.5934  0.5934

  free energy =  -0.182336775922E+04  energy without entropy=  -0.182336775922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1689: real time      0.1701
    SETDIJ:  cpu time      1.0157: real time      1.0212
    EDDIAG:  cpu time      0.6406: real time      0.6460
  RMM-DIIS:  cpu time      2.4346: real time      2.4547
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3991: real time      4.4322

 eigenvalue-minimisations  :  2116
 total energy-change (2. order) :-0.6794115E-04  (-0.5881629E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714704 magnetization      -0.0000329

  free energy =  -0.182336782716E+04  energy without entropy=  -0.182336782716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0507: real time      0.0509
    FORNL :  cpu time      1.7200: real time      1.7340
    FORCOR:  cpu time      1.1933: real time      1.1989
    FORHAR:  cpu time      0.0735: real time      0.0739
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782716 eV

  energy  without entropy=    -1823.36782716  energy(sigma->0) =    -1823.36782716
 
 d Force = 0.9010190E-06[ 0.832E-06, 0.970E-06]  d Energy =-0.3578753E-05 0.448E-05
 d Force =-0.1635144E-03[-0.164E-03,-0.163E-03]  d Ewald  =-0.1635141E-03-0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005434    0.001710
  FORCE total and by dimension    0.029623    0.005199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
    WAVPRE:  cpu time     12.5332: real time     13.0105
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135685.61 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6295: real time      0.6346
     LOOP+:  cpu time     39.8107: real time     40.5296


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1510
    SETDIJ:  cpu time      1.0189: real time      1.0234
     EDDAV:  cpu time      5.3430: real time      5.3870
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1492: real time      0.1501
    MIXING:  cpu time      0.0039: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.6656: real time      6.7166

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.7333765E-02  (-0.1660624E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718130 magnetization      -0.0005375

  free energy =  -0.182336042546E+04  energy without entropy=  -0.182336042546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1511
    SETDIJ:  cpu time      1.0157: real time      1.0203
    EDDIAG:  cpu time      0.6490: real time      0.6545
  RMM-DIIS:  cpu time      3.1792: real time      3.2062
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2814: real time      5.3216

 eigenvalue-minimisations  :  3098
 total energy-change (2. order) :-0.5515929E-02  (-0.5515620E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711428 magnetization      -0.0003796

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5153
  0.5153

  free energy =  -0.182336594139E+04  energy without entropy=  -0.182336594139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      3.3032: real time      3.3311
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3938: real time      5.4348

 eigenvalue-minimisations  :  3178
 total energy-change (2. order) :-0.1729319E-02  (-0.1689945E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705976 magnetization      -0.0000524

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5340
  0.5340  0.5340

  free energy =  -0.182336767070E+04  energy without entropy=  -0.182336767070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1699
    SETDIJ:  cpu time      1.0156: real time      1.0202
    EDDIAG:  cpu time      0.6400: real time      0.6454
  RMM-DIIS:  cpu time      2.4823: real time      2.5031
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      4.4328: real time      4.4839

 eigenvalue-minimisations  :  2319
 total energy-change (2. order) :-0.1368382E-03  (-0.1300483E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705976 magnetization      -0.0000524

  free energy =  -0.182336780754E+04  energy without entropy=  -0.182336780754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1971: real time      0.1982
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7212: real time      1.7350
    FORCOR:  cpu time      1.1926: real time      1.1987
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780754 eV

  energy  without entropy=    -1823.36780754  energy(sigma->0) =    -1823.36780754
 
 d Force = 0.9601954E-06[ 0.937E-06, 0.983E-06]  d Energy =-0.1961994E-04 0.206E-04
 d Force =-0.1250326E-03[-0.125E-03,-0.125E-03]  d Ewald  =-0.1250328E-03 0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005403    0.001691
  FORCE total and by dimension    0.029292    0.005190
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.981
    WAVPRE:  cpu time      0.4389: real time      0.4965
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.23 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6364
     LOOP+:  cpu time     27.3286: real time     27.6055


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0151: real time      1.0222
     EDDAV:  cpu time      7.3917: real time      7.4518
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1474: real time      0.1482
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.7088: real time      8.7784

 eigenvalue-minimisations  :  4926
 total energy-change (2. order) : 0.5431815E+00  (-0.2358815E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6424435 magnetization      -0.0282467

  free energy =  -0.182282448920E+04  energy without entropy=  -0.182282448920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1514
    SETDIJ:  cpu time      1.0159: real time      1.0206
    EDDIAG:  cpu time      0.6540: real time      0.6601
  RMM-DIIS:  cpu time      3.3377: real time      3.3679
    ORTHCH:  cpu time      0.1355: real time      0.1368
       DOS:  cpu time      0.0005: real time      0.0065
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4437: real time      5.4941

 eigenvalue-minimisations  :  3385
 total energy-change (2. order) :-0.4241575E+00  (-0.4242635E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6575549 magnetization      -0.0081138

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4647
  0.4647

  free energy =  -0.182324864672E+04  energy without entropy=  -0.182324864672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1742: real time      0.1755
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.6434: real time      0.6489
  RMM-DIIS:  cpu time      3.6014: real time      3.6343
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1466
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7211: real time      5.7672

 eigenvalue-minimisations  :  3674
 total energy-change (2. order) :-0.1123878E+00  (-0.9612258E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6640338 magnetization      -0.0008852

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6199
  0.6199  0.6199

  free energy =  -0.182336103447E+04  energy without entropy=  -0.182336103447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1505
    SETDIJ:  cpu time      1.0151: real time      1.0199
    EDDIAG:  cpu time      0.6419: real time      0.6482
  RMM-DIIS:  cpu time      3.4155: real time      3.4464
    ORTHCH:  cpu time      0.1394: real time      0.1410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5129: real time      5.5583

 eigenvalue-minimisations  :  3407
 total energy-change (2. order) :-0.5538437E-02  (-0.5368850E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6681563 magnetization       0.0001640

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6169
  0.6932  0.6932  0.4643

  free energy =  -0.182336657291E+04  energy without entropy=  -0.182336657291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0151: real time      1.0196
    EDDIAG:  cpu time      0.6405: real time      0.6459
  RMM-DIIS:  cpu time      3.0164: real time      3.0422
    ORTHCH:  cpu time      0.1407: real time      0.1420
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1106: real time      5.1497

 eigenvalue-minimisations  :  3026
 total energy-change (2. order) :-0.1097424E-02  (-0.1080948E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696047 magnetization       0.0004940

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.8192  0.8192  0.4796  0.4796

  free energy =  -0.182336767033E+04  energy without entropy=  -0.182336767033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.6443: real time      0.6497
  RMM-DIIS:  cpu time      2.5791: real time      2.6002
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5241: real time      4.5579

 eigenvalue-minimisations  :  2485
 total energy-change (2. order) :-0.1300469E-03  (-0.1200899E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696047 magnetization       0.0004940

  free energy =  -0.182336780038E+04  energy without entropy=  -0.182336780038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
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  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7576: real time      1.7720
    FORCOR:  cpu time      1.1925: real time      1.1984
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780038 eV

  energy  without entropy=    -1823.36780038  energy(sigma->0) =    -1823.36780038
 
 d Force = 0.9962234E-06[ 0.905E-06, 0.109E-05]  d Energy =-0.7163719E-05 0.816E-05
 d Force =-0.8502385E-04[-0.851E-04,-0.850E-04]  d Ewald  =-0.8502330E-04-0.546E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005356    0.001701
  FORCE total and by dimension    0.029454    0.005020
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 2.039 BETA=-1.043
    WAVPRE:  cpu time      0.4420: real time      0.4923
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135686.61 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6310: real time      0.6360
     LOOP+:  cpu time     40.5693: real time     40.9422


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1481
    SETDIJ:  cpu time      1.0346: real time      1.0398
     EDDAV:  cpu time      5.4215: real time      5.4654
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0059: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      6.7578: real time      6.8095

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.1091125E-01  (-0.3204339E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705570 magnetization       0.0002180

  free energy =  -0.182335675908E+04  energy without entropy=  -0.182335675908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1506
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.6510: real time      0.6564
  RMM-DIIS:  cpu time      3.2400: real time      3.2679
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1496: real time      0.1506
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3461: real time      5.3879

 eigenvalue-minimisations  :  3335
 total energy-change (2. order) :-0.8185863E-02  (-0.8157698E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704377 magnetization       0.0003029

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.182336494494E+04  energy without entropy=  -0.182336494494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1604
    SETDIJ:  cpu time      1.0137: real time      1.0189
    EDDIAG:  cpu time      0.7347: real time      0.7411
  RMM-DIIS:  cpu time      3.6269: real time      3.6587
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8182: real time      5.8671

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.2624050E-02  (-0.2513251E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702726 magnetization       0.0000810

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4086
  2.1884  0.6288

  free energy =  -0.182336756899E+04  energy without entropy=  -0.182336756899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1586
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6447: real time      0.6502
  RMM-DIIS:  cpu time      2.7917: real time      2.8156
    ORTHCH:  cpu time      0.1367: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8936: real time      4.9321

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.2198653E-03  (-0.2022195E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6726899 magnetization      -0.0001175

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2319
  2.4021  0.6831  0.6104

  free energy =  -0.182336778886E+04  energy without entropy=  -0.182336778886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0134: real time      1.0186
    EDDIAG:  cpu time      0.6662: real time      0.6718
  RMM-DIIS:  cpu time      2.5286: real time      2.5508
    ORTHCH:  cpu time      0.1399: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4952: real time      4.5305

 eigenvalue-minimisations  :  2337
 total energy-change (2. order) :-0.4744917E-04  (-0.4308230E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6726899 magnetization      -0.0001175

  free energy =  -0.182336783631E+04  energy without entropy=  -0.182336783631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7187: real time      1.7321
    FORCOR:  cpu time      1.1934: real time      1.1993
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783631 eV

  energy  without entropy=    -1823.36783631  energy(sigma->0) =    -1823.36783631
 
 d Force = 0.9859490E-06[ 0.896E-06, 0.108E-05]  d Energy = 0.3592945E-04-0.349E-04
 d Force =-0.4423758E-04[-0.443E-04,-0.442E-04]  d Ewald  =-0.4423822E-04 0.640E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2175: real time      1.2255


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005228    0.001638
  FORCE total and by dimension    0.028366    0.004978
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367836  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.735 BETA=-0.736
    WAVPRE:  cpu time      0.4397: real time      0.4934
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135686.86 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6343
     LOOP+:  cpu time     32.8160: real time     33.1344


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1473
    SETDIJ:  cpu time      1.0180: real time      1.0232
     EDDAV:  cpu time      6.0874: real time      6.1373
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.4027: real time      7.4601

 eigenvalue-minimisations  :  3828
 total energy-change (2. order) : 0.3412351E-01  (-0.3445295E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6755560 magnetization      -0.0026909

  free energy =  -0.182333366534E+04  energy without entropy=  -0.182333366534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1712: real time      0.1725
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6497: real time      0.6553
  RMM-DIIS:  cpu time      3.2757: real time      3.3099
    ORTHCH:  cpu time      0.1413: real time      0.1426
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4040: real time      5.4522

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.2587160E-01  (-0.2590705E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712493 magnetization      -0.0020969

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.182335953695E+04  energy without entropy=  -0.182335953695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6439: real time      0.6495
  RMM-DIIS:  cpu time      3.5546: real time      3.5860
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6496: real time      5.6951

 eigenvalue-minimisations  :  3631
 total energy-change (2. order) :-0.7544239E-02  (-0.7225357E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6690537 magnetization      -0.0008220

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1935
  1.7576  0.6295

  free energy =  -0.182336708119E+04  energy without entropy=  -0.182336708119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6375: real time      0.6432
  RMM-DIIS:  cpu time      3.1088: real time      3.1388
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1945: real time      5.2384

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) :-0.6297072E-03  (-0.6177567E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721953 magnetization      -0.0001078

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1875
  2.3046  0.6289  0.6289

  free energy =  -0.182336771090E+04  energy without entropy=  -0.182336771090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1641: real time      0.1659
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6400: real time      0.6454
  RMM-DIIS:  cpu time      2.6004: real time      2.6227
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5583: real time      4.5939

 eigenvalue-minimisations  :  2521
 total energy-change (2. order) :-0.1132254E-03  (-0.1073024E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721953 magnetization      -0.0001078

  free energy =  -0.182336782412E+04  energy without entropy=  -0.182336782412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1615: real time      0.1625
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7201: real time      1.7359
    FORCOR:  cpu time      1.1924: real time      1.1984
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782412 eV

  energy  without entropy=    -1823.36782412  energy(sigma->0) =    -1823.36782412
 
 d Force = 0.9550796E-06[ 0.875E-06, 0.104E-05]  d Energy =-0.1218726E-04 0.131E-04
 d Force =-0.2735699E-05[-0.283E-05,-0.264E-05]  d Ewald  =-0.2735556E-05-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2103: real time      1.2170


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005145    0.001612
  FORCE total and by dimension    0.027915    0.004931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.974
    WAVPRE:  cpu time      0.4441: real time      0.5020
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.92 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6299: real time      0.6354
     LOOP+:  cpu time     33.7302: real time     34.0596


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1484
    SETDIJ:  cpu time      1.0177: real time      1.0228
     EDDAV:  cpu time      5.1631: real time      5.2059
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1575: real time      0.1584
    MIXING:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      6.5011: real time      6.5518

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.8467959E-02  (-0.8193730E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6722789 magnetization       0.0000633

  free energy =  -0.182335924294E+04  energy without entropy=  -0.182335924294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1612: real time      0.1644
    SETDIJ:  cpu time      1.0166: real time      1.0217
    EDDIAG:  cpu time      0.6522: real time      0.6576
  RMM-DIIS:  cpu time      3.2082: real time      3.2362
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3244: real time      5.3680

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.6484418E-02  (-0.6476909E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708073 magnetization      -0.0004130

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.182336572736E+04  energy without entropy=  -0.182336572736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1500
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      3.3268: real time      3.3557
    ORTHCH:  cpu time      0.1378: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4201: real time      5.4647

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.1912450E-02  (-0.1858415E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702765 magnetization      -0.0001929

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0883
  1.5418  0.6347

  free energy =  -0.182336763980E+04  energy without entropy=  -0.182336763980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0205: real time      1.0257
    EDDIAG:  cpu time      0.6417: real time      0.6471
  RMM-DIIS:  cpu time      2.6627: real time      2.6853
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6101: real time      4.6454

 eigenvalue-minimisations  :  2637
 total energy-change (2. order) :-0.1737051E-03  (-0.1700323E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702765 magnetization      -0.0001929

  free energy =  -0.182336781351E+04  energy without entropy=  -0.182336781351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000  -0.000
  179       -0.000   0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000   0.000
  234        0.000  -0.000   0.000   0.000
  235       -0.000   0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1460
    FORLOC:  cpu time      0.0470: real time      0.0472
    FORNL :  cpu time      1.7585: real time      1.7716
    FORCOR:  cpu time      1.2128: real time      1.2188
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781351 eV

  energy  without entropy=    -1823.36781351  energy(sigma->0) =    -1823.36781351
 
 d Force = 0.9674231E-06[ 0.925E-06, 0.101E-05]  d Energy =-0.1061083E-04 0.116E-04
 d Force = 0.3910224E-04[ 0.390E-04, 0.392E-04]  d Ewald  = 0.3910266E-04-0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2110: real time      1.2178


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005033    0.001583
  FORCE total and by dimension    0.027415    0.004777
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.4370: real time      0.4912
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135686.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6309: real time      0.6362
     LOOP+:  cpu time     27.4102: real time     27.6991


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1504
    SETDIJ:  cpu time      1.0190: real time      1.0240
     EDDAV:  cpu time      7.1342: real time      7.1933
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1607: real time      0.1618
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      8.4703: real time      8.5373

 eigenvalue-minimisations  :  4806
 total energy-change (2. order) : 0.5835590E-01  (-0.8709159E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701304 magnetization      -0.0012683

  free energy =  -0.182330928391E+04  energy without entropy=  -0.182330928391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1948: real time      0.1962
    SETDIJ:  cpu time      1.0340: real time      1.0397
    EDDIAG:  cpu time      0.6513: real time      0.6569
  RMM-DIIS:  cpu time      3.1925: real time      3.2199
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3608: real time      5.4026

 eigenvalue-minimisations  :  3274
 total energy-change (2. order) :-0.4751972E-01  (-0.4753131E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698544 magnetization      -0.0011119

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4980
  0.4980

  free energy =  -0.182335680363E+04  energy without entropy=  -0.182335680363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6447: real time      0.6501
  RMM-DIIS:  cpu time      3.4435: real time      3.4736
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5352: real time      5.5790

 eigenvalue-minimisations  :  3521
 total energy-change (2. order) :-0.9504170E-02  (-0.8995606E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691395 magnetization      -0.0006813

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5541
  0.5541  0.5541

  free energy =  -0.182336630780E+04  energy without entropy=  -0.182336630780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      0.9853: real time      1.0212
    EDDIAG:  cpu time      0.6424: real time      0.6478
  RMM-DIIS:  cpu time      3.1990: real time      3.2262
    ORTHCH:  cpu time      0.1391: real time      0.1402
       DOS:  cpu time      0.0005: real time      0.0119
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2623: real time      5.3457

 eigenvalue-minimisations  :  3188
 total energy-change (2. order) :-0.1334064E-02  (-0.1292061E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699001 magnetization      -0.0004876

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6061
  0.6831  0.6831  0.4520

  free energy =  -0.182336764186E+04  energy without entropy=  -0.182336764186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1625
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.7941: real time      0.8000
  RMM-DIIS:  cpu time      2.6069: real time      2.6294
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7127: real time      4.7492

 eigenvalue-minimisations  :  2485
 total energy-change (2. order) :-0.1642514E-03  (-0.1607145E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699001 magnetization      -0.0004876

  free energy =  -0.182336780611E+04  energy without entropy=  -0.182336780611E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0496: real time      0.0500
    FORNL :  cpu time      1.8210: real time      1.8364
    FORCOR:  cpu time      1.1928: real time      1.1987
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780611 eV

  energy  without entropy=    -1823.36780611  energy(sigma->0) =    -1823.36780611
 
 d Force = 0.9738691E-06[ 0.889E-06, 0.106E-05]  d Energy =-0.7398499E-05 0.837E-05
 d Force = 0.8083720E-04[ 0.807E-04, 0.810E-04]  d Ewald  = 0.8083721E-04-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004914    0.001564
  FORCE total and by dimension    0.027094    0.004735
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
    WAVPRE:  cpu time      0.4297: real time      0.4825
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135686.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6373
     LOOP+:  cpu time     34.9298: real time     35.2936


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0198: real time      1.0248
     EDDAV:  cpu time      5.5466: real time      5.5947
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.8633: real time      6.9190

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.2501475E-01  (-0.1789327E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6688132 magnetization      -0.0000893

  free energy =  -0.182334262711E+04  energy without entropy=  -0.182334262711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1663: real time      0.1700
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6512: real time      0.6566
  RMM-DIIS:  cpu time      3.2141: real time      3.2423
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3321: real time      5.3765

 eigenvalue-minimisations  :  3303
 total energy-change (2. order) :-0.1938377E-01  (-0.1937925E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698003 magnetization      -0.0000372

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5511
  0.5511

  free energy =  -0.182336201087E+04  energy without entropy=  -0.182336201087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1664: real time      0.1687
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      3.5163: real time      3.5477
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6265: real time      5.6722

 eigenvalue-minimisations  :  3566
 total energy-change (2. order) :-0.5178558E-02  (-0.4939681E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696972 magnetization      -0.0001747

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673  0.5673

  free energy =  -0.182336718943E+04  energy without entropy=  -0.182336718943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6422: real time      0.6482
  RMM-DIIS:  cpu time      2.9785: real time      3.0040
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0689: real time      5.1082

 eigenvalue-minimisations  :  2897
 total energy-change (2. order) :-0.5343035E-03  (-0.5019782E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705168 magnetization      -0.0000804

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7263
  0.8250  0.8250  0.5289

  free energy =  -0.182336772374E+04  energy without entropy=  -0.182336772374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6423: real time      0.6475
  RMM-DIIS:  cpu time      2.5505: real time      2.5724
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4936: real time      4.5276

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1016680E-03  (-0.9980560E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705168 magnetization      -0.0000804

  free energy =  -0.182336782540E+04  energy without entropy=  -0.182336782540E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1424
    FORLOC:  cpu time      0.0500: real time      0.0503
    FORNL :  cpu time      1.7203: real time      1.7341
    FORCOR:  cpu time      1.1927: real time      1.1983
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782540 eV

  energy  without entropy=    -1823.36782540  energy(sigma->0) =    -1823.36782540
 
 d Force = 0.9580497E-06[ 0.889E-06, 0.103E-05]  d Energy = 0.1929163E-04-0.183E-04
 d Force = 0.1224939E-03[ 0.122E-03, 0.123E-03]  d Ewald  = 0.1224935E-03 0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004732    0.001518
  FORCE total and by dimension    0.026300    0.004507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.935 BETA=-0.937
    WAVPRE:  cpu time      0.4383: real time      0.4958
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135686.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6290: real time      0.6347
     LOOP+:  cpu time     32.8761: real time     33.2074


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2106: real time      0.2124
    SETDIJ:  cpu time      1.0174: real time      1.0221
     EDDAV:  cpu time      6.3400: real time      6.3934
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      7.7189: real time      7.7797

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.2933770E-01  (-0.1066076E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699073 magnetization       0.0043219

  free energy =  -0.182333838604E+04  energy without entropy=  -0.182333838604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1697: real time      0.1712
    SETDIJ:  cpu time      1.0168: real time      1.0214
    EDDIAG:  cpu time      0.6480: real time      0.6533
  RMM-DIIS:  cpu time      3.2945: real time      3.3351
    ORTHCH:  cpu time      0.1386: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4170: real time      5.4713

 eigenvalue-minimisations  :  3334
 total energy-change (2. order) :-0.2393137E-01  (-0.2393277E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704166 magnetization       0.0013649

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5392
  0.5392

  free energy =  -0.182336231740E+04  energy without entropy=  -0.182336231740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0137: real time      1.0183
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      3.4487: real time      3.4795
    ORTHCH:  cpu time      0.1418: real time      0.1427
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5395: real time      5.5834

 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.4868205E-02  (-0.4548044E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708713 magnetization       0.0001201

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6097
  0.6097  0.6097

  free energy =  -0.182336718561E+04  energy without entropy=  -0.182336718561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1591
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      2.9098: real time      2.9343
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0094: real time      5.0482

 eigenvalue-minimisations  :  2725
 total energy-change (2. order) :-0.5448475E-03  (-0.4999244E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712897 magnetization      -0.0000242

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  0.8285  0.8285  0.5432

  free energy =  -0.182336773045E+04  energy without entropy=  -0.182336773045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6423: real time      0.6478
  RMM-DIIS:  cpu time      2.4091: real time      2.4299
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3512: real time      4.3848

 eigenvalue-minimisations  :  2251
 total energy-change (2. order) :-0.9638190E-04  (-0.9189873E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712897 magnetization      -0.0000242

  free energy =  -0.182336782684E+04  energy without entropy=  -0.182336782684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1433
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7673: real time      1.7808
    FORCOR:  cpu time      1.2073: real time      1.2143
    FORHAR:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782684 eV

  energy  without entropy=    -1823.36782684  energy(sigma->0) =    -1823.36782684
 
 d Force = 0.9272299E-06[ 0.836E-06, 0.102E-05]  d Energy = 0.1432643E-05-0.505E-06
 d Force = 0.1635123E-03[ 0.163E-03, 0.164E-03]  d Ewald  = 0.1635125E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2098: real time      1.2166


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004612    0.001484
  FORCE total and by dimension    0.025701    0.004339
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.932
    WAVPRE:  cpu time      0.4386: real time      0.4953
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135686.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6296: real time      0.6349
     LOOP+:  cpu time     33.5955: real time     33.9465


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1526
    SETDIJ:  cpu time      1.0173: real time      1.0225
     EDDAV:  cpu time      5.0809: real time      5.1233
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4021: real time      6.4523

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.2415178E-02  (-0.1010922E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6720569 magnetization      -0.0001556

  free energy =  -0.182336531528E+04  energy without entropy=  -0.182336531528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1499
    SETDIJ:  cpu time      1.0149: real time      1.0196
    EDDIAG:  cpu time      0.8770: real time      0.8839
  RMM-DIIS:  cpu time      4.2240: real time      4.2624
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5500: real time      6.6044

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1931728E-02  (-0.1930131E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711464 magnetization      -0.0001656

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.182336724700E+04  energy without entropy=  -0.182336724700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0161: real time      1.0210
    EDDIAG:  cpu time      0.6473: real time      0.6526
  RMM-DIIS:  cpu time      3.2979: real time      3.3266
    ORTHCH:  cpu time      0.1309: real time      0.8403
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1600: real time      0.1609
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4027: real time      6.1533

 eigenvalue-minimisations  :  3205
 total energy-change (2. order) :-0.5391132E-03  (-0.5222351E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708566 magnetization      -0.0001285

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6421
  0.6421  0.6421

  free energy =  -0.182336778612E+04  energy without entropy=  -0.182336778612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0201: real time      1.0250
    EDDIAG:  cpu time      0.6396: real time      0.6453
  RMM-DIIS:  cpu time      2.3363: real time      2.3576
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2817: real time      4.3158

 eigenvalue-minimisations  :  2205
 total energy-change (2. order) :-0.5384864E-04  (-0.5090602E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708566 magnetization      -0.0001285

  free energy =  -0.182336783997E+04  energy without entropy=  -0.182336783997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7135: real time      1.7315
    FORCOR:  cpu time      1.2116: real time      1.2190
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783997 eV

  energy  without entropy=    -1823.36783997  energy(sigma->0) =    -1823.36783997
 
 d Force = 0.8838964E-06[ 0.807E-06, 0.961E-06]  d Energy = 0.1312963E-04-0.122E-04
 d Force = 0.2037535E-03[ 0.204E-03, 0.204E-03]  d Ewald  = 0.2037537E-03-0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004438    0.001438
  FORCE total and by dimension    0.024898    0.004195
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.959
    WAVPRE:  cpu time      0.4420: real time      0.5113
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135686.48 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6342: real time      0.6393
     LOOP+:  cpu time     28.1558: real time     29.1666


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0186: real time      1.0232
     EDDAV:  cpu time      5.0361: real time      5.0776
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1498: real time      0.1507
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      6.3572: real time      6.4060

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.9186286E-02  (-0.1550331E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715142 magnetization      -0.0003048

  free energy =  -0.182335859983E+04  energy without entropy=  -0.182335859983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1733: real time      0.1746
    SETDIJ:  cpu time      1.0161: real time      1.0209
    EDDIAG:  cpu time      0.6509: real time      0.6563
  RMM-DIIS:  cpu time      3.0385: real time      3.0654
    ORTHCH:  cpu time      0.1429: real time      0.1440
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1707: real time      5.2113

 eigenvalue-minimisations  :  3045
 total energy-change (2. order) :-0.7190108E-02  (-0.7191944E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712516 magnetization      -0.0000318

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5522
  0.5522

  free energy =  -0.182336578994E+04  energy without entropy=  -0.182336578994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1495
    SETDIJ:  cpu time      1.0154: real time      1.0202
    EDDIAG:  cpu time      0.6432: real time      0.6492
  RMM-DIIS:  cpu time      3.2463: real time      3.2746
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3418: real time      5.3842

 eigenvalue-minimisations  :  3181
 total energy-change (2. order) :-0.1820645E-02  (-0.1730682E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709864 magnetization      -0.0000230

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5681
  0.5681  0.5681

  free energy =  -0.182336761058E+04  energy without entropy=  -0.182336761058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1596
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6370: real time      0.6425
  RMM-DIIS:  cpu time      2.5872: real time      2.6090
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5341: real time      4.5693

 eigenvalue-minimisations  :  2365
 total energy-change (2. order) :-0.1925362E-03  (-0.1723610E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709864 magnetization      -0.0000230

  free energy =  -0.182336780312E+04  energy without entropy=  -0.182336780312E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7275: real time      1.7417
    FORCOR:  cpu time      1.1935: real time      1.1996
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780312 eV

  energy  without entropy=    -1823.36780312  energy(sigma->0) =    -1823.36780312
 
 d Force = 0.8294067E-06[ 0.734E-06, 0.925E-06]  d Energy =-0.3684501E-04 0.377E-04
 d Force = 0.2419481E-03[ 0.242E-03, 0.242E-03]  d Ewald  = 0.2419479E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2121: real time      1.2188


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004291    0.001400
  FORCE total and by dimension    0.024247    0.004102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
    WAVPRE:  cpu time     12.6577: real time     13.1423
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135686.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6294: real time      0.6346
     LOOP+:  cpu time     39.1308: real time     39.8211


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1489
    SETDIJ:  cpu time      0.9963: real time      1.0248
     EDDAV:  cpu time      5.1741: real time      5.2165
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.4700: real time      6.5435

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3158143E-02  (-0.7827717E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714087 magnetization       0.0000355

  free energy =  -0.182336445244E+04  energy without entropy=  -0.182336445244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0145: real time      1.0197
    EDDIAG:  cpu time      0.6530: real time      0.6586
  RMM-DIIS:  cpu time      3.1067: real time      3.1615
    ORTHCH:  cpu time      0.1366: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2081: real time      5.2767

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.2529995E-02  (-0.2529769E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712162 magnetization       0.0000361

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5868
  0.5868

  free energy =  -0.182336698244E+04  energy without entropy=  -0.182336698244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      3.2521: real time      3.2805
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1909: real time      0.1925
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3849: real time      5.4279

 eigenvalue-minimisations  :  3231
 total energy-change (2. order) :-0.7665994E-03  (-0.7307469E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710108 magnetization      -0.0000509

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6082
  0.6082  0.6082

  free energy =  -0.182336774904E+04  energy without entropy=  -0.182336774904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1708: real time      0.1721
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6413: real time      0.6476
  RMM-DIIS:  cpu time      2.4411: real time      2.4931
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4060: real time      4.4716

 eigenvalue-minimisations  :  2342
 total energy-change (2. order) :-0.8479162E-04  (-0.7720389E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710108 magnetization      -0.0000509

  free energy =  -0.182336783383E+04  energy without entropy=  -0.182336783383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7211: real time      1.7344
    FORCOR:  cpu time      1.1987: real time      1.2048
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783383 eV

  energy  without entropy=    -1823.36783383  energy(sigma->0) =    -1823.36783383
 
 d Force = 0.7827025E-06[ 0.716E-06, 0.849E-06]  d Energy = 0.3070733E-04-0.299E-04
 d Force = 0.2766064E-03[ 0.276E-03, 0.277E-03]  d Ewald  = 0.2766068E-03-0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004103    0.001362
  FORCE total and by dimension    0.023598    0.003971
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.987
    WAVPRE:  cpu time      0.4364: real time      0.4937
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135686.17 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6317: real time      0.6371
     LOOP+:  cpu time     26.9719: real time     27.3274


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1515
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      7.5770: real time      7.6769
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      8.8943: real time      9.0018

 eigenvalue-minimisations  :  4866
 total energy-change (2. order) : 0.3927211E+00  (-0.1555109E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6440098 magnetization      -0.0287188

  free energy =  -0.182297502796E+04  energy without entropy=  -0.182297502796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1743: real time      0.1756
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6520: real time      0.6573
  RMM-DIIS:  cpu time      3.4328: real time      3.4618
    ORTHCH:  cpu time      0.1442: real time      0.1622
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5653: real time      5.6251

 eigenvalue-minimisations  :  3405
 total energy-change (2. order) :-0.3165345E+00  (-0.3165621E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6611581 magnetization      -0.0086715

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4686
  0.4686

  free energy =  -0.182329156249E+04  energy without entropy=  -0.182329156249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1609
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6435: real time      0.6490
  RMM-DIIS:  cpu time      3.4192: real time      3.4491
    ORTHCH:  cpu time      0.1421: real time      0.1434
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1654: real time      0.1665
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5474: real time      5.5924

 eigenvalue-minimisations  :  3497
 total energy-change (2. order) :-0.6972127E-01  (-0.5783502E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6680299 magnetization      -0.0013303

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014  0.6014

  free energy =  -0.182336128376E+04  energy without entropy=  -0.182336128376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0134: real time      1.0191
    EDDIAG:  cpu time      0.6379: real time      0.6434
  RMM-DIIS:  cpu time      3.0205: real time      3.0467
    ORTHCH:  cpu time      0.1410: real time      0.1445
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1077: real time      5.1505

 eigenvalue-minimisations  :  3043
 total energy-change (2. order) :-0.5692580E-02  (-0.5123905E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702958 magnetization       0.0001984

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6138
  0.6919  0.6919  0.4577

  free energy =  -0.182336697634E+04  energy without entropy=  -0.182336697634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0152: real time      1.0204
    EDDIAG:  cpu time      0.6408: real time      0.6464
  RMM-DIIS:  cpu time      2.8227: real time      2.8469
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1512: real time      0.1522
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9168: real time      4.9548

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.7306093E-03  (-0.6985006E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707674 magnetization       0.0002523

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.8239  0.8239  0.4752  0.4752

  free energy =  -0.182336770695E+04  energy without entropy=  -0.182336770695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0881: real time      1.0981
    EDDIAG:  cpu time      1.8893: real time      1.8994
  RMM-DIIS:  cpu time      2.5293: real time      2.5508
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.7930: real time      5.8369

 eigenvalue-minimisations  :  2338
 total energy-change (2. order) :-0.1114663E-03  (-0.1016099E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707674 magnetization       0.0002523

  free energy =  -0.182336781842E+04  energy without entropy=  -0.182336781842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1447: real time      0.1457
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      2.9715: real time      2.9890
    FORCOR:  cpu time      1.1937: real time      1.1997
    FORHAR:  cpu time      0.0621: real time      0.0624
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781842 eV

  energy  without entropy=    -1823.36781842  energy(sigma->0) =    -1823.36781842
 
 d Force = 0.7526708E-06[ 0.676E-06, 0.829E-06]  d Energy =-0.1540768E-04 0.162E-04
 d Force = 0.3101364E-03[ 0.310E-03, 0.310E-03]  d Ewald  = 0.3101359E-03 0.473E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004048    0.001357
  FORCE total and by dimension    0.023504    0.004023
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.4581: real time      0.5093
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135686.17 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6456: real time      0.6510
     LOOP+:  cpu time     42.6208: real time     43.0555


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1491
    SETDIJ:  cpu time      1.0178: real time      1.0226
     EDDAV:  cpu time      7.3401: real time      7.4037
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1520: real time      0.1531
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      8.6638: real time      8.7347

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.8930981E-01  (-0.3741139E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6655870 magnetization      -0.0061101

  free energy =  -0.182327839714E+04  energy without entropy=  -0.182327839714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0136: real time      1.0193
    EDDIAG:  cpu time      0.6520: real time      0.6574
  RMM-DIIS:  cpu time      3.3163: real time      3.3453
    ORTHCH:  cpu time      0.1368: real time      0.1377
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4144: real time      5.4576

 eigenvalue-minimisations  :  3405
 total energy-change (2. order) :-0.7088524E-01  (-0.7086208E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6685929 magnetization      -0.0013623

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  0.6312

  free energy =  -0.182334928238E+04  energy without entropy=  -0.182334928238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0158: real time      1.0208
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      3.6965: real time      3.7444
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7880: real time      5.8494

 eigenvalue-minimisations  :  3751
 total energy-change (2. order) :-0.1653177E-01  (-0.1546819E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6693626 magnetization      -0.0000120

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8460
  1.0375  0.6545

  free energy =  -0.182336581415E+04  energy without entropy=  -0.182336581415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6378: real time      0.6432
  RMM-DIIS:  cpu time      3.2071: real time      3.2344
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2938: real time      5.3348

 eigenvalue-minimisations  :  3189
 total energy-change (2. order) :-0.1748300E-02  (-0.1635491E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715516 magnetization       0.0002420

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0151
  1.7085  0.6684  0.6684

  free energy =  -0.182336756245E+04  energy without entropy=  -0.182336756245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0142: real time      1.0194
    EDDIAG:  cpu time      0.6427: real time      0.6482
  RMM-DIIS:  cpu time      2.7061: real time      2.7294
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1503: real time      0.1514
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8016: real time      4.8388

 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.2368584E-03  (-0.2228445E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723455 magnetization       0.0001418

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1055
  2.1957  0.8044  0.8044  0.6174

  free energy =  -0.182336779931E+04  energy without entropy=  -0.182336779931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1919: real time      0.1932
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.3397: real time      2.3594
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3219: real time      4.3545

 eigenvalue-minimisations  :  2185
 total energy-change (2. order) :-0.4519154E-04  (-0.4275192E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723455 magnetization       0.0001418

  free energy =  -0.182336784450E+04  energy without entropy=  -0.182336784450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0505: real time      0.0506
    FORNL :  cpu time      1.7181: real time      1.7318
    FORCOR:  cpu time      1.2290: real time      1.2362
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784450 eV

  energy  without entropy=    -1823.36784450  energy(sigma->0) =    -1823.36784450
 
 d Force = 0.6874301E-06[ 0.572E-06, 0.803E-06]  d Energy = 0.2608381E-04-0.254E-04
 d Force = 0.3432779E-03[ 0.343E-03, 0.344E-03]  d Ewald  = 0.3432779E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2107: real time      1.2173


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003789    0.001288
  FORCE total and by dimension    0.022309    0.003694
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367845  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.818 BETA=-0.820
    WAVPRE:  cpu time      0.4302: real time      0.4930
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135686.11 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6308: real time      0.6358
     LOOP+:  cpu time     39.8274: real time     40.2159


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0190: real time      1.0240
     EDDAV:  cpu time      5.1006: real time      5.1426
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1498: real time      0.1508
    MIXING:  cpu time      0.0051: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      6.4236: real time      6.4733

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.1507853E-01  (-0.7253628E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6729106 magnetization      -0.0006648

  free energy =  -0.182335272079E+04  energy without entropy=  -0.182335272079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0163: real time      1.0222
    EDDIAG:  cpu time      0.7305: real time      0.7393
  RMM-DIIS:  cpu time      3.2061: real time      3.2337
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3901: real time      5.4356

 eigenvalue-minimisations  :  3212
 total energy-change (2. order) :-0.1164927E-01  (-0.1164814E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707343 magnetization      -0.0011875

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.182336437005E+04  energy without entropy=  -0.182336437005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0155: real time      1.0207
    EDDIAG:  cpu time      0.6417: real time      0.6472
  RMM-DIIS:  cpu time      3.2853: real time      3.3136
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1472: real time      0.1480
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.3776: real time      5.4197

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) :-0.3156457E-02  (-0.3001825E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699268 magnetization      -0.0004058

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0729
  1.5121  0.6336

  free energy =  -0.182336752651E+04  energy without entropy=  -0.182336752651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1619
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6847: real time      0.6903
  RMM-DIIS:  cpu time      2.7195: real time      2.7424
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8612: real time      4.9027

 eigenvalue-minimisations  :  2669
 total energy-change (2. order) :-0.2556466E-03  (-0.2418579E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717426 magnetization       0.0000427

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1628
  2.2144  0.6515  0.6224

  free energy =  -0.182336778216E+04  energy without entropy=  -0.182336778216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0141: real time      1.0193
    EDDIAG:  cpu time      0.6420: real time      0.6474
  RMM-DIIS:  cpu time      2.3715: real time      2.3917
    ORTHCH:  cpu time      0.1931: real time      0.1977
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3675: real time      4.4041

 eigenvalue-minimisations  :  2214
 total energy-change (2. order) :-0.6165360E-04  (-0.5904865E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717426 magnetization       0.0000427

  free energy =  -0.182336784381E+04  energy without entropy=  -0.182336784381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7414: real time      1.7552
    FORCOR:  cpu time      1.1914: real time      1.1975
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784381 eV

  energy  without entropy=    -1823.36784381  energy(sigma->0) =    -1823.36784381
 
 d Force = 0.5813462E-06[ 0.485E-06, 0.678E-06]  d Energy =-0.6924965E-06 0.127E-05
 d Force = 0.3704935E-03[ 0.370E-03, 0.371E-03]  d Ewald  = 0.3704933E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2128: real time      1.2196


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003650    0.001259
  FORCE total and by dimension    0.021811    0.003599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.017
    WAVPRE:  cpu time      0.4339: real time      0.4986
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135685.92 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6305: real time      0.6355
     LOOP+:  cpu time     31.9352: real time     32.2659


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1499
    SETDIJ:  cpu time      1.0199: real time      1.0250
     EDDAV:  cpu time      7.2668: real time      7.3267
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.5861: real time      8.6535

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.4140840E+00  (-0.2009621E+01)
 number of electron    1199.9999734 magnetization      -0.0000001
 augmentation part      -31.6356727 magnetization      -0.0373746

  free energy =  -0.182295369820E+04  energy without entropy=  -0.182295369820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0164: real time      1.0217
    EDDIAG:  cpu time      0.6481: real time      0.6537
  RMM-DIIS:  cpu time      3.3784: real time      3.4071
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4782: real time      5.5210

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.3397121E+00  (-0.3397451E+00)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6553863 magnetization      -0.0145455

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4748
  0.4748

  free energy =  -0.182329341029E+04  energy without entropy=  -0.182329341029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0157: real time      1.0207
    EDDIAG:  cpu time      0.6435: real time      0.6488
  RMM-DIIS:  cpu time      3.4955: real time      3.5257
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.5911: real time      5.6350

 eigenvalue-minimisations  :  3527
 total energy-change (2. order) :-0.6736263E-01  (-0.5204306E-01)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6661099 magnetization      -0.0039695

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270  0.6270

  free energy =  -0.182336077292E+04  energy without entropy=  -0.182336077292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1740: real time      0.1753
    SETDIJ:  cpu time      1.0161: real time      1.0212
    EDDIAG:  cpu time      0.6452: real time      0.6506
  RMM-DIIS:  cpu time      3.0678: real time      3.0945
    ORTHCH:  cpu time      0.1390: real time      0.1425
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1919: real time      5.2349

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) :-0.6167296E-02  (-0.5234676E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6696957 magnetization      -0.0011850

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.7070  0.7070  0.4731

  free energy =  -0.182336694022E+04  energy without entropy=  -0.182336694022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1609: real time      0.1626
    SETDIJ:  cpu time      1.0148: real time      1.0205
    EDDIAG:  cpu time      0.6389: real time      0.6442
  RMM-DIIS:  cpu time      2.8963: real time      2.9211
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9970: real time      5.0367

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.7482899E-03  (-0.7150742E-03)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6705853 magnetization      -0.0004801

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.9500  0.9500  0.5191  0.5191

  free energy =  -0.182336768851E+04  energy without entropy=  -0.182336768851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0152: real time      1.0203
    EDDIAG:  cpu time      0.6395: real time      0.6448
  RMM-DIIS:  cpu time      2.5040: real time      2.5249
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4429: real time      4.4767

 eigenvalue-minimisations  :  2403
 total energy-change (2. order) :-0.1258797E-03  (-0.1117374E-03)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6705853 magnetization      -0.0004801

  free energy =  -0.182336781438E+04  energy without entropy=  -0.182336781438E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7570: real time      1.7719
    FORCOR:  cpu time      1.1877: real time      1.2121
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781438 eV

  energy  without entropy=    -1823.36781438  energy(sigma->0) =    -1823.36781438
 
 d Force = 0.5213881E-06[ 0.451E-06, 0.592E-06]  d Energy =-0.2942673E-04 0.299E-04
 d Force = 0.3941673E-03[ 0.394E-03, 0.395E-03]  d Ewald  = 0.3941675E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2123: real time      1.2191


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003657    0.001234
  FORCE total and by dimension    0.021379    0.003452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.932
    WAVPRE:  cpu time      0.4429: real time      0.5022
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135685.19 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6371
     LOOP+:  cpu time     39.8269: real time     40.2226


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1513
    SETDIJ:  cpu time      1.0195: real time      1.0246
     EDDAV:  cpu time      7.5633: real time      7.6253
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1491: real time      0.1501
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.8873: real time      8.9569

 eigenvalue-minimisations  :  4980
 total energy-change (2. order) : 0.1387011E+00  (-0.4007040E-01)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6474224 magnetization      -0.0235702

  free energy =  -0.182322898740E+04  energy without entropy=  -0.182322898740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1712
    SETDIJ:  cpu time      1.0155: real time      1.0207
    EDDIAG:  cpu time      0.6488: real time      0.6543
  RMM-DIIS:  cpu time      3.3532: real time      3.3853
    ORTHCH:  cpu time      0.1385: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1648: real time      0.1658
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4753: real time      5.5408

 eigenvalue-minimisations  :  3447
 total energy-change (2. order) :-0.1128941E+00  (-0.1129053E+00)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6644378 magnetization      -0.0099417

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5691
  0.5691

  free energy =  -0.182334188153E+04  energy without entropy=  -0.182334188153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6412: real time      0.6467
  RMM-DIIS:  cpu time      3.6203: real time      3.6520
    ORTHCH:  cpu time      0.1400: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7120: real time      5.7574

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.2324597E-01  (-0.2012809E-01)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6716396 magnetization      -0.0026641

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5931
  0.5931  0.5931

  free energy =  -0.182336512751E+04  energy without entropy=  -0.182336512751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0143: real time      1.0195
    EDDIAG:  cpu time      0.6434: real time      0.6489
  RMM-DIIS:  cpu time      2.9844: real time      3.0099
    ORTHCH:  cpu time      0.1390: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0792: real time      5.1186

 eigenvalue-minimisations  :  2981
 total energy-change (2. order) :-0.2237914E-02  (-0.1845224E-02)
 number of electron    1199.9999728 magnetization      -0.0000001
 augmentation part      -31.6719968 magnetization      -0.0012780

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8341
  0.9406  0.9406  0.6210

  free energy =  -0.182336736542E+04  energy without entropy=  -0.182336736542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0590: real time      1.0647
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      2.6013: real time      2.6238
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1476: real time      0.1488
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7380: real time      4.7751

 eigenvalue-minimisations  :  2563
 total energy-change (2. order) :-0.3929767E-03  (-0.3569932E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717040 magnetization      -0.0006507

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0332
  1.7722  0.8768  0.8768  0.6069

  free energy =  -0.182336775840E+04  energy without entropy=  -0.182336775840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0132: real time      1.0190
    EDDIAG:  cpu time      0.8251: real time      0.8312
  RMM-DIIS:  cpu time      2.3568: real time      2.3770
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4793: real time      4.5137

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.8008775E-04  (-0.6665774E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717040 magnetization      -0.0006507

  free energy =  -0.182336783849E+04  energy without entropy=  -0.182336783849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7169: real time      1.7310
    FORCOR:  cpu time      1.2075: real time      1.2135
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783849 eV

  energy  without entropy=    -1823.36783849  energy(sigma->0) =    -1823.36783849
 
 d Force = 0.4544426E-06[ 0.350E-06, 0.559E-06]  d Energy = 0.2410222E-04-0.236E-04
 d Force = 0.4151656E-03[ 0.415E-03, 0.416E-03]  d Ewald  = 0.4151657E-03-0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2172


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003449    0.001194
  FORCE total and by dimension    0.020675    0.003301
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.914 BETA=-0.917
    WAVPRE:  cpu time      0.4396: real time      0.4906
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135682.14 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6308: real time      0.6359
     LOOP+:  cpu time     39.8816: real time     40.2755


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0178: real time      1.0230
     EDDAV:  cpu time      5.1834: real time      5.2326
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0035: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.5010: real time      6.5579

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.1291539E-01  (-0.2939086E-03)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6737058 magnetization      -0.0019380

  free energy =  -0.182335484300E+04  energy without entropy=  -0.182335484300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1717: real time      0.1737
    SETDIJ:  cpu time      1.0155: real time      1.0199
    EDDIAG:  cpu time      0.6485: real time      0.6538
  RMM-DIIS:  cpu time      3.2553: real time      3.2835
    ORTHCH:  cpu time      0.1430: real time      0.1440
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1487
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3848: real time      5.4275

 eigenvalue-minimisations  :  3337
 total energy-change (2. order) :-0.1033738E-01  (-0.1034675E-01)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6708136 magnetization      -0.0004783

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.182336518039E+04  energy without entropy=  -0.182336518039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1499
    SETDIJ:  cpu time      1.0154: real time      1.0200
    EDDIAG:  cpu time      0.6400: real time      0.6456
  RMM-DIIS:  cpu time      4.4480: real time      4.4929
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1481: real time      0.1490
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5416: real time      6.5998

 eigenvalue-minimisations  :  3458
 total energy-change (2. order) :-0.2331922E-02  (-0.2149232E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702875 magnetization      -0.0000631

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1812
  1.7298  0.6325

  free energy =  -0.182336751231E+04  energy without entropy=  -0.182336751231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1505
    SETDIJ:  cpu time      1.0172: real time      1.0221
    EDDIAG:  cpu time      0.6394: real time      0.6447
  RMM-DIIS:  cpu time      2.8077: real time      2.8323
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8999: real time      4.9378

 eigenvalue-minimisations  :  2718
 total energy-change (2. order) :-0.2681054E-03  (-0.2374710E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719487 magnetization       0.0000905

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1969
  2.3244  0.6605  0.6057

  free energy =  -0.182336778041E+04  energy without entropy=  -0.182336778041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1503
    SETDIJ:  cpu time      1.0157: real time      1.0206
    EDDIAG:  cpu time      0.6448: real time      0.6530
  RMM-DIIS:  cpu time      2.3609: real time      2.3809
    ORTHCH:  cpu time      0.1385: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3095: real time      4.3449

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.6211847E-04  (-0.5782124E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719487 magnetization       0.0000905

  free energy =  -0.182336784253E+04  energy without entropy=  -0.182336784253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
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  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
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  115       -0.000   0.000  -0.000  -0.000
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  117        0.000   0.000  -0.000   0.000
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  120        0.000  -0.000   0.000  -0.000
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  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
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  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000  -0.000
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  156        0.000   0.000   0.000   0.000
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  158       -0.000  -0.000   0.000  -0.000
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  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
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  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
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  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
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  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
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  192        0.000   0.000   0.000   0.000
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  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
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  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0498: real time      0.0499
    FORNL :  cpu time      1.7206: real time      1.7340
    FORCOR:  cpu time      1.1912: real time      1.1970
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784253 eV

  energy  without entropy=    -1823.36784253  energy(sigma->0) =    -1823.36784253
 
 d Force = 0.3156276E-06[ 0.180E-06, 0.451E-06]  d Energy = 0.4045374E-05-0.373E-05
 d Force = 0.4319903E-03[ 0.431E-03, 0.433E-03]  d Ewald  = 0.4319904E-03-0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003335    0.001178
  FORCE total and by dimension    0.020404    0.003236
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367843  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
    WAVPRE:  cpu time      0.4393: real time      0.4951
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135682.70 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6298: real time      0.6348
     LOOP+:  cpu time     33.1310: real time     33.4641


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1502
    SETDIJ:  cpu time      1.0784: real time      1.0835
     EDDAV:  cpu time      9.2743: real time      9.3500
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time     10.6549: real time     10.7381

 eigenvalue-minimisations  :  6618
 total energy-change (2. order) : 0.3716433E+00  (-0.3827903E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691978 magnetization      -0.0124230

  free energy =  -0.182299613711E+04  energy without entropy=  -0.182299613711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1522
    SETDIJ:  cpu time      1.0157: real time      1.0204
    EDDIAG:  cpu time      0.7248: real time      0.7307
  RMM-DIIS:  cpu time      3.3715: real time      3.4007
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5486: real time      5.5915

 eigenvalue-minimisations  :  3455
 total energy-change (2. order) :-0.2891543E+00  (-0.2892835E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6637174 magnetization      -0.0118604

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5101
  0.5101

  free energy =  -0.182328529142E+04  energy without entropy=  -0.182328529142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0262: real time      1.0331
    EDDIAG:  cpu time      0.8264: real time      0.8325
  RMM-DIIS:  cpu time      3.6634: real time      3.6952
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.9503: real time      5.9983

 eigenvalue-minimisations  :  3761
 total energy-change (2. order) :-0.7335582E-01  (-0.6512193E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6606060 magnetization      -0.0060961

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5119
  0.5119  0.5119

  free energy =  -0.182335864723E+04  energy without entropy=  -0.182335864723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6383: real time      0.6436
  RMM-DIIS:  cpu time      3.4257: real time      3.4554
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5145: real time      5.5573

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.7640235E-02  (-0.6870173E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6635290 magnetization      -0.0039957

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5738
  0.6407  0.6407  0.4399

  free energy =  -0.182336628747E+04  energy without entropy=  -0.182336628747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0159: real time      1.0206
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      3.1700: real time      3.2019
    ORTHCH:  cpu time      0.1360: real time      0.1371
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2561: real time      5.3014

 eigenvalue-minimisations  :  3149
 total energy-change (2. order) :-0.1339968E-02  (-0.1307044E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6664198 magnetization      -0.0030381

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.8701  0.8701  0.4840  0.4840

  free energy =  -0.182336762744E+04  energy without entropy=  -0.182336762744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1807: real time      0.1826
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6408: real time      0.6462
  RMM-DIIS:  cpu time      2.6146: real time      2.6368
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5887: real time      4.6240

 eigenvalue-minimisations  :  2581
 total energy-change (2. order) :-0.1726013E-03  (-0.1613034E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6664198 magnetization      -0.0030381

  free energy =  -0.182336780004E+04  energy without entropy=  -0.182336780004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.506  56.092 968.245



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.003   0.000  -0.002
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7246: real time      1.7394
    FORCOR:  cpu time      1.1925: real time      1.1986
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780004 eV

  energy  without entropy=    -1823.36780004  energy(sigma->0) =    -1823.36780004
 
 d Force = 0.2063144E-06[ 0.133E-06, 0.280E-06]  d Energy =-0.4249413E-04 0.427E-04
 d Force = 0.4444172E-03[ 0.444E-03, 0.445E-03]  d Ewald  = 0.4444174E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2346


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003256    0.001183
  FORCE total and by dimension    0.020484    0.003111
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367733 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.987
    WAVPRE:  cpu time      0.5651: real time      0.6285
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135683.77 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6317: real time      0.6369
     LOOP+:  cpu time     43.1436: real time     43.5612


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1488
    SETDIJ:  cpu time      1.0175: real time      1.0225
     EDDAV:  cpu time      7.9107: real time      7.9762
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      9.2289: real time      9.3018

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) : 0.1098439E+00  (-0.2759909E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6660623 magnetization      -0.0024088

  free energy =  -0.182325778356E+04  energy without entropy=  -0.182325778356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1856: real time      0.1868
    SETDIJ:  cpu time      1.0152: real time      1.0203
    EDDIAG:  cpu time      0.6507: real time      0.6563
  RMM-DIIS:  cpu time      3.3564: real time      3.3852
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4951: real time      5.5378

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.8514191E-01  (-0.8515399E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6675817 magnetization      -0.0053445

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5376
  0.5376

  free energy =  -0.182334292547E+04  energy without entropy=  -0.182334292547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1510
    SETDIJ:  cpu time      1.0164: real time      1.0213
    EDDIAG:  cpu time      0.6414: real time      0.6469
  RMM-DIIS:  cpu time      3.6963: real time      3.7297
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7911: real time      5.8381

 eigenvalue-minimisations  :  3734
 total energy-change (2. order) :-0.2196700E-01  (-0.2022252E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6667479 magnetization      -0.0035604

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5252
  0.5252  0.5252

  free energy =  -0.182336489247E+04  energy without entropy=  -0.182336489247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1599: real time      0.1665
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6392: real time      0.6446
  RMM-DIIS:  cpu time      3.3041: real time      3.3323
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4044: real time      5.4516

 eigenvalue-minimisations  :  3327
 total energy-change (2. order) :-0.2420349E-02  (-0.2152274E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6681890 magnetization      -0.0023206

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7150
  0.8235  0.8235  0.4980

  free energy =  -0.182336731282E+04  energy without entropy=  -0.182336731282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6426: real time      0.6481
  RMM-DIIS:  cpu time      2.9207: real time      2.9652
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1481: real time      0.1492
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0145: real time      5.0729

 eigenvalue-minimisations  :  2914
 total energy-change (2. order) :-0.4274447E-03  (-0.4076582E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704352 magnetization      -0.0014302

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8288
  1.0849  1.0849  0.5891  0.5563

  free energy =  -0.182336774027E+04  energy without entropy=  -0.182336774027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      2.5253: real time      2.5470
    ORTHCH:  cpu time      0.1399: real time      0.1409
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4681: real time      4.5026

 eigenvalue-minimisations  :  2383
 total energy-change (2. order) :-0.9311878E-04  (-0.8714766E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704352 magnetization      -0.0014302

  free energy =  -0.182336783339E+04  energy without entropy=  -0.182336783339E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7221: real time      1.7354
    FORCOR:  cpu time      1.1841: real time      1.1985
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783339 eV

  energy  without entropy=    -1823.36783339  energy(sigma->0) =    -1823.36783339
 
 d Force = 0.1365603E-06[ 0.298E-07, 0.243E-06]  d Energy = 0.3334705E-04-0.332E-04
 d Force = 0.4509687E-03[ 0.450E-03, 0.452E-03]  d Ewald  = 0.4509682E-03 0.480E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2107: real time      1.2170


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003182    0.001136
  FORCE total and by dimension    0.019678    0.002939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.834 BETA=-0.836
    WAVPRE:  cpu time      0.4470: real time      0.4991
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135682.83 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6302: real time      0.6353
     LOOP+:  cpu time     40.9044: real time     41.3177


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1475
    SETDIJ:  cpu time      1.0197: real time      1.0247
     EDDAV:  cpu time      6.4815: real time      6.5398
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1499: real time      0.1508
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.8027: real time      7.8685

 eigenvalue-minimisations  :  4188
 total energy-change (2. order) : 0.2846695E-01  (-0.1610008E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6754837 magnetization       0.0040265

  free energy =  -0.182333927331E+04  energy without entropy=  -0.182333927331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0155: real time      1.0205
    EDDIAG:  cpu time      0.6480: real time      0.6534
  RMM-DIIS:  cpu time      3.4281: real time      3.4594
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      5.5281: real time      5.5730

 eigenvalue-minimisations  :  3541
 total energy-change (2. order) :-0.2328117E-01  (-0.2330694E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701594 magnetization      -0.0002400

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.6383

  free energy =  -0.182336255449E+04  energy without entropy=  -0.182336255449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1751: real time      0.1782
    SETDIJ:  cpu time      1.0154: real time      1.0203
    EDDIAG:  cpu time      0.6433: real time      0.6486
  RMM-DIIS:  cpu time      4.0580: real time      4.1002
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.1798: real time      6.2373

 eigenvalue-minimisations  :  3698
 total energy-change (2. order) :-0.4520353E-02  (-0.4135803E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691139 magnetization      -0.0006578

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718  0.6718

  free energy =  -0.182336707484E+04  energy without entropy=  -0.182336707484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6390: real time      0.6444
  RMM-DIIS:  cpu time      3.0436: real time      3.0689
    ORTHCH:  cpu time      0.1444: real time      0.1457
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.1385: real time      5.1777

 eigenvalue-minimisations  :  2884
 total energy-change (2. order) :-0.6152219E-03  (-0.5499276E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701645 magnetization      -0.0004893

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8456
  0.9800  0.9800  0.5768

  free energy =  -0.182336769006E+04  energy without entropy=  -0.182336769006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6437: real time      0.6493
  RMM-DIIS:  cpu time      2.5302: real time      2.5608
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4741: real time      4.5175

 eigenvalue-minimisations  :  2451
 total energy-change (2. order) :-0.1277743E-03  (-0.1227467E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701645 magnetization      -0.0004893

  free energy =  -0.182336781783E+04  energy without entropy=  -0.182336781783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      1.7214: real time      1.7347
    FORCOR:  cpu time      1.1925: real time      1.1984
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781783 eV

  energy  without entropy=    -1823.36781783  energy(sigma->0) =    -1823.36781783
 
 d Force =-0.4062979E-08[-0.136E-06, 0.128E-06]  d Energy =-0.1555020E-04 0.155E-04
 d Force = 0.4542449E-03[ 0.454E-03, 0.455E-03]  d Ewald  = 0.4542448E-03 0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003157    0.001138
  FORCE total and by dimension    0.019719    0.002849
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.952
    WAVPRE:  cpu time     12.5096: real time     12.9932
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135681.11 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6964: real time      0.7017
     LOOP+:  cpu time     46.7567: real time     47.5592


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1983: real time      0.2045
    SETDIJ:  cpu time      1.0209: real time      1.0260
     EDDAV:  cpu time      5.4562: real time      5.5003
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.1484: real time      0.1493
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.8283: real time      6.8846

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1248910E-01  (-0.4383407E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697490 magnetization      -0.0013778

  free energy =  -0.182335520096E+04  energy without entropy=  -0.182335520096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1469
    SETDIJ:  cpu time      1.0151: real time      1.0199
    EDDIAG:  cpu time      0.6495: real time      0.6549
  RMM-DIIS:  cpu time      3.1691: real time      3.1961
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2663: real time      5.3067

 eigenvalue-minimisations  :  3123
 total energy-change (2. order) :-0.1044508E-01  (-0.1044642E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700605 magnetization      -0.0002342

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5462
  0.5462

  free energy =  -0.182336564604E+04  energy without entropy=  -0.182336564604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      3.0723: real time      3.0990
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1612: real time      5.2016

 eigenvalue-minimisations  :  3054
 total energy-change (2. order) :-0.1921029E-02  (-0.1698768E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704216 magnetization       0.0000505

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5679
  0.5679  0.5679

  free energy =  -0.182336756707E+04  energy without entropy=  -0.182336756707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0260: real time      1.0361
    EDDIAG:  cpu time      0.6425: real time      0.6480
  RMM-DIIS:  cpu time      2.5686: real time      2.5910
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6728: real time      4.7139

 eigenvalue-minimisations  :  2362
 total energy-change (2. order) :-0.2341528E-03  (-0.1938727E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708384 magnetization       0.0000558

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.7864  0.7864  0.5121

  free energy =  -0.182336780123E+04  energy without entropy=  -0.182336780123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      2.2474: real time      2.2667
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.1850: real time      4.2173

 eigenvalue-minimisations  :  1999
 total energy-change (2. order) :-0.4606916E-04  (-0.4250775E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708384 magnetization       0.0000558

  free energy =  -0.182336784729E+04  energy without entropy=  -0.182336784729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7194: real time      1.7328
    FORCOR:  cpu time      1.1941: real time      1.2002
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784729 eV

  energy  without entropy=    -1823.36784729  energy(sigma->0) =    -1823.36784729
 
 d Force =-0.1658078E-06[-0.293E-06,-0.390E-07]  d Energy = 0.2945921E-04-0.296E-04
 d Force = 0.4544293E-03[ 0.454E-03, 0.455E-03]  d Ewald  = 0.4544295E-03-0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003154    0.001163
  FORCE total and by dimension    0.020149    0.002708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367847  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
    WAVPRE:  cpu time      0.4389: real time      0.4899
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135681.05 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6289: real time      0.6347
     LOOP+:  cpu time     31.6333: real time     31.9338


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0169: real time      1.0220
     EDDAV:  cpu time      5.2693: real time      5.3127
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1485: real time      0.1493
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      6.5879: real time      6.6389

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.8882322E-02  (-0.1629591E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6722084 magnetization       0.0013777

  free energy =  -0.182335891890E+04  energy without entropy=  -0.182335891890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6501: real time      0.6556
  RMM-DIIS:  cpu time      3.1451: real time      3.1716
    ORTHCH:  cpu time      0.1438: real time      0.1451
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1452: real time      0.1463
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.2491: real time      5.2896

 eigenvalue-minimisations  :  3195
 total energy-change (2. order) :-0.6589323E-02  (-0.6588888E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710541 magnetization       0.0009962

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5464
  0.5464

  free energy =  -0.182336550823E+04  energy without entropy=  -0.182336550823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6392: real time      0.6446
  RMM-DIIS:  cpu time      3.4440: real time      3.4736
    ORTHCH:  cpu time      0.1379: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1473: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5324: real time      5.5755

 eigenvalue-minimisations  :  3453
 total energy-change (2. order) :-0.2146486E-02  (-0.2084536E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701089 magnetization       0.0003401

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5401
  0.5401  0.5401

  free energy =  -0.182336765471E+04  energy without entropy=  -0.182336765471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0133: real time      1.0187
    EDDIAG:  cpu time      0.6419: real time      0.6477
  RMM-DIIS:  cpu time      2.5328: real time      2.5544
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4737: real time      4.5086

 eigenvalue-minimisations  :  2437
 total energy-change (2. order) :-0.1589259E-03  (-0.1484300E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701089 magnetization       0.0003401

  free energy =  -0.182336781364E+04  energy without entropy=  -0.182336781364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7244: real time      1.7379
    FORCOR:  cpu time      1.1926: real time      1.1984
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781364 eV

  energy  without entropy=    -1823.36781364  energy(sigma->0) =    -1823.36781364
 
 d Force =-0.2739748E-06[-0.357E-06,-0.191E-06]  d Energy =-0.3365663E-04 0.334E-04
 d Force = 0.4508953E-03[ 0.450E-03, 0.452E-03]  d Ewald  = 0.4508953E-03 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003052    0.001148
  FORCE total and by dimension    0.019877    0.002560
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.926
    WAVPRE:  cpu time      0.4371: real time      0.4886
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135681.36 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6332: real time      0.6383
     LOOP+:  cpu time     27.3426: real time     27.6070


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0338: real time      1.0391
     EDDAV:  cpu time      5.2909: real time      5.3339
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1516: real time      0.1526
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.6279: real time      6.6788

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.7704677E-02  (-0.4328430E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6722788 magnetization       0.0000991

  free energy =  -0.182335995003E+04  energy without entropy=  -0.182335995003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6545: real time      0.6600
  RMM-DIIS:  cpu time      3.1863: real time      3.2132
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2888: real time      5.3296

 eigenvalue-minimisations  :  3237
 total energy-change (2. order) :-0.5715592E-02  (-0.5714998E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714899 magnetization      -0.0000092

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5722
  0.5722

  free energy =  -0.182336566563E+04  energy without entropy=  -0.182336566563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      3.4096: real time      3.4395
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4978: real time      5.5413

 eigenvalue-minimisations  :  3446
 total energy-change (2. order) :-0.1942138E-02  (-0.1874102E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706918 magnetization       0.0000010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5450
  0.5450  0.5450

  free energy =  -0.182336760777E+04  energy without entropy=  -0.182336760777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0159: real time      1.0215
    EDDIAG:  cpu time      0.6408: real time      0.6464
  RMM-DIIS:  cpu time      2.5902: real time      2.6137
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5335: real time      4.5705

 eigenvalue-minimisations  :  2509
 total energy-change (2. order) :-0.1978770E-03  (-0.1843487E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706918 magnetization       0.0000010

  free energy =  -0.182336780564E+04  energy without entropy=  -0.182336780564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7190: real time      1.7335
    FORCOR:  cpu time      1.1924: real time      1.1984
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780564 eV

  energy  without entropy=    -1823.36780564  energy(sigma->0) =    -1823.36780564
 
 d Force =-0.3470193E-06[-0.433E-06,-0.261E-06]  d Energy =-0.7995077E-05 0.765E-05
 d Force = 0.4452944E-03[ 0.445E-03, 0.446E-03]  d Ewald  = 0.4452949E-03-0.546E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003038    0.001151
  FORCE total and by dimension    0.019937    0.002495
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.964
    WAVPRE:  cpu time      0.4379: real time      0.4894
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135681.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6291: real time      0.6343
     LOOP+:  cpu time     27.4367: real time     27.7301


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0180: real time      1.0231
     EDDAV:  cpu time      5.3158: real time      5.3591
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1489: real time      0.1499
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6342: real time      6.6852

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) : 0.1119408E-01  (-0.2485757E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6727517 magnetization       0.0007795

  free energy =  -0.182335641369E+04  energy without entropy=  -0.182335641369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2041: real time      0.2055
    SETDIJ:  cpu time      1.0136: real time      1.0194
    EDDIAG:  cpu time      0.8352: real time      0.8413
  RMM-DIIS:  cpu time      3.0978: real time      3.1270
    ORTHCH:  cpu time      0.1403: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4411: real time      5.4855

 eigenvalue-minimisations  :  3145
 total energy-change (2. order) :-0.8635911E-02  (-0.8634679E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714436 magnetization       0.0010800

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5509
  0.5509

  free energy =  -0.182336504960E+04  energy without entropy=  -0.182336504960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0163: real time      1.0213
    EDDIAG:  cpu time      0.7709: real time      0.7767
  RMM-DIIS:  cpu time      3.2848: real time      3.3133
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5059: real time      5.5485

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) :-0.2496452E-02  (-0.2432879E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704533 magnetization       0.0005411

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5635
  0.5635  0.5635

  free energy =  -0.182336754605E+04  energy without entropy=  -0.182336754605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6422: real time      0.6476
  RMM-DIIS:  cpu time      2.6621: real time      2.6847
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7499: real time      4.7863

 eigenvalue-minimisations  :  2539
 total energy-change (2. order) :-0.2641585E-03  (-0.2576372E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708652 magnetization       0.0003823

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.7610  0.7610  0.5274

  free energy =  -0.182336781021E+04  energy without entropy=  -0.182336781021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1496
    SETDIJ:  cpu time      1.0143: real time      1.0195
    EDDIAG:  cpu time      0.6387: real time      0.6440
  RMM-DIIS:  cpu time      2.2608: real time      2.2803
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1994: real time      4.2330

 eigenvalue-minimisations  :  2067
 total energy-change (2. order) :-0.3946597E-04  (-0.3957918E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708652 magnetization       0.0003823

  free energy =  -0.182336784967E+04  energy without entropy=  -0.182336784967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
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   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
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  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
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  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
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  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
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  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
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  150        0.000  -0.000  -0.000  -0.000
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  160        0.000   0.000   0.000   0.000
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  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
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  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
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  189       -0.000   0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
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  194        0.000   0.000   0.000   0.000
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  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7202: real time      1.7333
    FORCOR:  cpu time      1.1924: real time      1.1988
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784967 eV

  energy  without entropy=    -1823.36784967  energy(sigma->0) =    -1823.36784967
 
 d Force =-0.4664470E-06[-0.596E-06,-0.337E-06]  d Energy = 0.4403140E-04-0.445E-04
 d Force = 0.4354308E-03[ 0.435E-03, 0.436E-03]  d Ewald  = 0.4354300E-03 0.757E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003111    0.001157
  FORCE total and by dimension    0.020044    0.002493
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367850  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.938
    WAVPRE:  cpu time      0.4330: real time      0.4887
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6296: real time      0.6348
     LOOP+:  cpu time     32.0200: real time     32.3316


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0299: real time      1.0352
     EDDAV:  cpu time      6.1284: real time      6.1786
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1487: real time      0.1496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.4575: real time      7.5156

 eigenvalue-minimisations  :  3828
 total energy-change (2. order) : 0.3940443E-01  (-0.4298863E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6737188 magnetization      -0.0016180

  free energy =  -0.182332840578E+04  energy without entropy=  -0.182332840578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0155: real time      1.0205
    EDDIAG:  cpu time      0.6467: real time      0.6521
  RMM-DIIS:  cpu time      3.2168: real time      3.2438
    ORTHCH:  cpu time      0.1362: real time      0.1410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3125: real time      5.3567

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) :-0.3150976E-01  (-0.3151667E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709354 magnetization      -0.0019799

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5079
  0.5079

  free energy =  -0.182335991554E+04  energy without entropy=  -0.182335991554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6380: real time      0.6434
  RMM-DIIS:  cpu time      3.3992: real time      3.4286
    ORTHCH:  cpu time      0.1823: real time      0.1840
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1562: real time      0.1573
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5421: real time      5.5858

 eigenvalue-minimisations  :  3457
 total energy-change (2. order) :-0.6935279E-02  (-0.6678543E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6693528 magnetization      -0.0013701

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5428
  0.5428  0.5428

  free energy =  -0.182336685082E+04  energy without entropy=  -0.182336685082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1658: real time      0.1671
    SETDIJ:  cpu time      1.0148: real time      1.0201
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      2.8563: real time      2.8806
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0006: real time      0.0280
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9612: real time      5.0273

 eigenvalue-minimisations  :  2778
 total energy-change (2. order) :-0.8710256E-03  (-0.8553699E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698202 magnetization      -0.0007908

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6727  0.6727  0.4556

  free energy =  -0.182336772184E+04  energy without entropy=  -0.182336772184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6375: real time      0.6429
  RMM-DIIS:  cpu time      2.4869: real time      2.5078
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4232: real time      4.4569

 eigenvalue-minimisations  :  2338
 total energy-change (2. order) :-0.1166322E-03  (-0.1168063E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698202 magnetization      -0.0007908

  free energy =  -0.182336783848E+04  energy without entropy=  -0.182336783848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7223: real time      1.7358
    FORCOR:  cpu time      1.1943: real time      1.2067
    FORHAR:  cpu time      0.0640: real time      0.0645
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783848 eV

  energy  without entropy=    -1823.36783848  energy(sigma->0) =    -1823.36783848
 
 d Force =-0.5974159E-06[-0.693E-06,-0.502E-06]  d Energy =-0.1119699E-04 0.106E-04
 d Force = 0.4202714E-03[ 0.419E-03, 0.421E-03]  d Ewald  = 0.4202720E-03-0.582E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.0063: real time      2.0187


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003272    0.001167
  FORCE total and by dimension    0.020213    0.002466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.933
    WAVPRE:  cpu time      0.4376: real time      0.5097
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135682.23 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6674: real time      0.6727
     LOOP+:  cpu time     34.0480: real time     34.4192


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0181: real time      1.0236
     EDDAV:  cpu time      5.2465: real time      5.2941
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1511: real time      0.1524
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.5692: real time      6.6253

 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1893288E-02  (-0.7486695E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712458 magnetization      -0.0005735

  free energy =  -0.182336582856E+04  energy without entropy=  -0.182336582856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1986: real time      0.2000
    SETDIJ:  cpu time      1.0170: real time      1.0216
    EDDIAG:  cpu time      0.6520: real time      0.6576
  RMM-DIIS:  cpu time      3.0384: real time      3.0662
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1934: real time      5.2347

 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1498902E-02  (-0.1496733E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712388 magnetization      -0.0000454

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6919
  0.6919

  free energy =  -0.182336732746E+04  energy without entropy=  -0.182336732746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1521
    SETDIJ:  cpu time      1.0158: real time      1.0208
    EDDIAG:  cpu time      0.6475: real time      0.6531
  RMM-DIIS:  cpu time      3.1027: real time      3.1311
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1488
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.2059: real time      5.2489

 eigenvalue-minimisations  :  3025
 total energy-change (2. order) :-0.4815561E-03  (-0.4646109E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711443 magnetization      -0.0000423

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  0.8865  0.6839

  free energy =  -0.182336780901E+04  energy without entropy=  -0.182336780901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6514: real time      0.6570
  RMM-DIIS:  cpu time      2.3130: real time      2.3338
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2649: real time      4.2982

 eigenvalue-minimisations  :  2159
 total energy-change (2. order) :-0.3867866E-04  (-0.3641488E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711443 magnetization      -0.0000423

  free energy =  -0.182336784769E+04  energy without entropy=  -0.182336784769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1423
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7219: real time      1.7351
    FORCOR:  cpu time      1.1923: real time      1.1980
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784769 eV

  energy  without entropy=    -1823.36784769  energy(sigma->0) =    -1823.36784769
 
 d Force =-0.6680775E-06[-0.738E-06,-0.599E-06]  d Energy = 0.9216637E-05-0.988E-05
 d Force = 0.4005169E-03[ 0.400E-03, 0.401E-03]  d Ewald  = 0.4005168E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003115    0.001174
  FORCE total and by dimension    0.020342    0.002510
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367848  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.955
    WAVPRE:  cpu time      0.5746: real time      0.6392
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135682.23 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6332: real time      0.6386
     LOOP+:  cpu time     26.8692: real time     27.1659


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0192: real time      1.0238
     EDDAV:  cpu time      5.6412: real time      5.6889
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1491: real time      0.1501
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.9607: real time      7.0157

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) : 0.1928126E-01  (-0.2616089E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6729034 magnetization       0.0005117

  free energy =  -0.182334852775E+04  energy without entropy=  -0.182334852775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0151: real time      1.0199
    EDDIAG:  cpu time      0.6527: real time      0.6581
  RMM-DIIS:  cpu time      3.1139: real time      3.1407
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2144: real time      5.2545

 eigenvalue-minimisations  :  3068
 total energy-change (2. order) :-0.1539707E-01  (-0.1539507E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714400 magnetization      -0.0007476

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5735
  0.5735

  free energy =  -0.182336392482E+04  energy without entropy=  -0.182336392482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0151: real time      1.0196
    EDDIAG:  cpu time      0.6386: real time      0.6440
  RMM-DIIS:  cpu time      3.0897: real time      3.1208
    ORTHCH:  cpu time      0.1370: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1769: real time      5.2210

 eigenvalue-minimisations  :  3116
 total energy-change (2. order) :-0.3441626E-02  (-0.3261820E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706071 magnetization      -0.0005588

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.6073  0.6073

  free energy =  -0.182336736645E+04  energy without entropy=  -0.182336736645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6406: real time      0.6468
  RMM-DIIS:  cpu time      2.6028: real time      2.6257
    ORTHCH:  cpu time      0.1394: real time      0.1404
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6931: real time      4.7302

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.4277856E-03  (-0.4044641E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709780 magnetization      -0.0003809

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7215
  0.8174  0.8174  0.5297

  free energy =  -0.182336779423E+04  energy without entropy=  -0.182336779423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.2524: real time      2.2721
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1935: real time      4.2257

 eigenvalue-minimisations  :  2047
 total energy-change (2. order) :-0.4777971E-04  (-0.4625593E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709780 magnetization      -0.0003809

  free energy =  -0.182336784201E+04  energy without entropy=  -0.182336784201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7198: real time      1.7335
    FORCOR:  cpu time      1.2012: real time      1.2081
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784201 eV

  energy  without entropy=    -1823.36784201  energy(sigma->0) =    -1823.36784201
 
 d Force =-0.7806137E-06[-0.918E-06,-0.643E-06]  d Energy =-0.5679940E-05 0.490E-05
 d Force = 0.3783539E-03[ 0.378E-03, 0.379E-03]  d Ewald  = 0.3783540E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003034    0.001212
  FORCE total and by dimension    0.020985    0.002715
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367842  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.955
    WAVPRE:  cpu time      0.4349: real time      0.4995
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135682.23 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6332: real time      0.6384
     LOOP+:  cpu time     31.7590: real time     32.0722


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1476
    SETDIJ:  cpu time      1.0181: real time      1.0231
     EDDAV:  cpu time      5.7865: real time      5.8333
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1553: real time      0.1563
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.1097: real time      7.1641

 eigenvalue-minimisations  :  3522
 total energy-change (2. order) : 0.1154328E-01  (-0.1771282E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6693630 magnetization      -0.0018364

  free energy =  -0.182335625096E+04  energy without entropy=  -0.182335625096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0153: real time      1.0206
    EDDIAG:  cpu time      0.6509: real time      0.6564
  RMM-DIIS:  cpu time      2.8736: real time      2.8984
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1486: real time      0.1496
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9763: real time      5.0152

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.9255995E-02  (-0.9256689E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705357 magnetization      -0.0004290

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  0.5295

  free energy =  -0.182336550695E+04  energy without entropy=  -0.182336550695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1647: real time      0.1660
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      2.9180: real time      2.9435
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1470: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0259: real time      5.0651

 eigenvalue-minimisations  :  2830
 total energy-change (2. order) :-0.2035639E-02  (-0.1833914E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710759 magnetization      -0.0000441

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.5742  0.5742

  free energy =  -0.182336754259E+04  energy without entropy=  -0.182336754259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      2.3652: real time      2.3857
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.4507: real time      4.4850

 eigenvalue-minimisations  :  2166
 total energy-change (2. order) :-0.2524893E-03  (-0.2191260E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713118 magnetization      -0.0000020

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.7442  0.7442  0.4892

  free energy =  -0.182336779508E+04  energy without entropy=  -0.182336779508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6390: real time      0.6444
  RMM-DIIS:  cpu time      2.1580: real time      2.1764
    ORTHCH:  cpu time      0.1401: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.0993: real time      4.1304

 eigenvalue-minimisations  :  1850
 total energy-change (2. order) :-0.4896977E-04  (-0.4589354E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713118 magnetization      -0.0000020

  free energy =  -0.182336784405E+04  energy without entropy=  -0.182336784405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7379: real time      1.7601
    FORCOR:  cpu time      1.1935: real time      1.2001
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784405 eV

  energy  without entropy=    -1823.36784405  energy(sigma->0) =    -1823.36784405
 
 d Force =-0.8970521E-06[-0.978E-06,-0.816E-06]  d Energy = 0.2034933E-05-0.293E-05
 d Force = 0.3521767E-03[ 0.351E-03, 0.353E-03]  d Ewald  = 0.3521762E-03 0.451E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003007    0.001225
  FORCE total and by dimension    0.021218    0.002624
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.927
    WAVPRE:  cpu time      0.4295: real time      0.4859
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135682.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6329: real time      0.6382
     LOOP+:  cpu time     31.1676: real time     31.4829


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1479
    SETDIJ:  cpu time      1.0157: real time      1.0207
     EDDAV:  cpu time      5.5151: real time      5.5611
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.8270: real time      6.8806

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) : 0.1238310E-01  (-0.2837562E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703458 magnetization       0.0015700

  free energy =  -0.182335541198E+04  energy without entropy=  -0.182335541198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1511
    SETDIJ:  cpu time      1.0167: real time      1.0221
    EDDIAG:  cpu time      0.6498: real time      0.6554
  RMM-DIIS:  cpu time      3.0242: real time      3.0503
    ORTHCH:  cpu time      0.1391: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1286: real time      5.1692

 eigenvalue-minimisations  :  3081
 total energy-change (2. order) :-0.9995683E-02  (-0.9995803E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708953 magnetization       0.0003519

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  0.5295

  free energy =  -0.182336540766E+04  energy without entropy=  -0.182336540766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0171: real time      1.0222
    EDDIAG:  cpu time      0.6657: real time      0.6713
  RMM-DIIS:  cpu time      3.1261: real time      3.1533
    ORTHCH:  cpu time      0.1402: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2468: real time      5.2881

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.2154137E-02  (-0.1968206E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709706 magnetization       0.0000019

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673  0.5673

  free energy =  -0.182336756180E+04  energy without entropy=  -0.182336756180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1493
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6385: real time      0.6442
  RMM-DIIS:  cpu time      2.4878: real time      2.5094
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.5747: real time      4.6103

 eigenvalue-minimisations  :  2311
 total energy-change (2. order) :-0.2314863E-03  (-0.1968073E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712882 magnetization      -0.0000315

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.7670  0.7670  0.5105

  free energy =  -0.182336779328E+04  energy without entropy=  -0.182336779328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1493
    SETDIJ:  cpu time      1.0145: real time      1.0197
    EDDIAG:  cpu time      0.6413: real time      0.6468
  RMM-DIIS:  cpu time      2.2685: real time      2.4215
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.2097: real time      4.3766

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.4855720E-04  (-0.4554909E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712882 magnetization      -0.0000315

  free energy =  -0.182336784184E+04  energy without entropy=  -0.182336784184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7202: real time      1.7344
    FORCOR:  cpu time      1.1921: real time      1.1978
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784184 eV

  energy  without entropy=    -1823.36784184  energy(sigma->0) =    -1823.36784184
 
 d Force =-0.9729808E-06[-0.107E-05,-0.877E-06]  d Energy =-0.2207213E-05 0.123E-05
 d Force = 0.3226265E-03[ 0.322E-03, 0.323E-03]  d Ewald  = 0.3226268E-03-0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002998    0.001248
  FORCE total and by dimension    0.021608    0.002594
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367842  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.898 BETA=-0.901
    WAVPRE:  cpu time      0.5479: real time      0.6082
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135684.61 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6332: real time      0.6383
     LOOP+:  cpu time     31.6264: real time     32.0632


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1475
    SETDIJ:  cpu time      1.0165: real time      1.0220
     EDDAV:  cpu time      5.2353: real time      5.2782
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.5490: real time      6.5998

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.4350095E-02  (-0.7099584E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6726990 magnetization      -0.0003409

  free energy =  -0.182336344319E+04  energy without entropy=  -0.182336344319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0159: real time      1.0207
    EDDIAG:  cpu time      0.6528: real time      0.6586
  RMM-DIIS:  cpu time      3.0636: real time      3.0953
    ORTHCH:  cpu time      0.1280: real time      0.1450
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1573: real time      5.2188

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.3222344E-02  (-0.3222342E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716962 magnetization      -0.0003495

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5598
  0.5598

  free energy =  -0.182336666553E+04  energy without entropy=  -0.182336666553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1788: real time      0.1802
    SETDIJ:  cpu time      1.0138: real time      1.0186
    EDDIAG:  cpu time      0.6453: real time      0.6513
  RMM-DIIS:  cpu time      3.3188: real time      3.3480
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4452: real time      5.4885

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1098036E-02  (-0.1082148E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709670 magnetization      -0.0001261

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5507
  0.5507  0.5507

  free energy =  -0.182336776357E+04  energy without entropy=  -0.182336776357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0151: real time      1.0196
    EDDIAG:  cpu time      0.6381: real time      0.6437
  RMM-DIIS:  cpu time      2.3972: real time      2.4231
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3366: real time      4.3747

 eigenvalue-minimisations  :  2254
 total energy-change (2. order) :-0.6954681E-04  (-0.6770009E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709670 magnetization      -0.0001261

  free energy =  -0.182336783312E+04  energy without entropy=  -0.182336783312E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1436: real time      0.1452
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7506: real time      1.7892
    FORCOR:  cpu time      1.2001: real time      1.2058
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783312 eV

  energy  without entropy=    -1823.36783312  energy(sigma->0) =    -1823.36783312
 
 d Force =-0.1080090E-05[-0.119E-05,-0.970E-06]  d Energy =-0.8724674E-05 0.764E-05
 d Force = 0.2902331E-03[ 0.289E-03, 0.291E-03]  d Ewald  = 0.2902332E-03-0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2126: real time      1.2188


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003001    0.001284
  FORCE total and by dimension    0.022240    0.002648
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.944
    WAVPRE:  cpu time     12.5840: real time     13.0434
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135684.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6350: real time      0.6402
     LOOP+:  cpu time     39.1792: real time     39.9226


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1511: real time      0.1527
    SETDIJ:  cpu time      1.0205: real time      1.0278
     EDDAV:  cpu time      5.1700: real time      5.2118
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      6.4944: real time      6.5461

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.3084520E-02  (-0.1184311E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717407 magnetization      -0.0004141

  free energy =  -0.182336467905E+04  energy without entropy=  -0.182336467905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0163: real time      1.0210
    EDDIAG:  cpu time      0.6473: real time      0.6528
  RMM-DIIS:  cpu time      2.9809: real time      3.0072
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1488: real time      0.1498
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0808: real time      5.1208

 eigenvalue-minimisations  :  3009
 total energy-change (2. order) :-0.2440984E-02  (-0.2440501E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714943 magnetization      -0.0003141

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885

  free energy =  -0.182336712003E+04  energy without entropy=  -0.182336712003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.7226: real time      0.7345
  RMM-DIIS:  cpu time      3.0869: real time      3.1139
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2569: real time      5.3037

 eigenvalue-minimisations  :  2941
 total energy-change (2. order) :-0.6363401E-03  (-0.6065142E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712379 magnetization      -0.0001469

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5945
  0.5945  0.5945

  free energy =  -0.182336775637E+04  energy without entropy=  -0.182336775637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1686
    SETDIJ:  cpu time      1.0168: real time      1.0214
    EDDIAG:  cpu time      0.7289: real time      0.7346
  RMM-DIIS:  cpu time      2.4309: real time      2.4518
    ORTHCH:  cpu time      0.1367: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4680: real time      4.5152

 eigenvalue-minimisations  :  2167
 total energy-change (2. order) :-0.7610927E-04  (-0.7026167E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712379 magnetization      -0.0001469

  free energy =  -0.182336783248E+04  energy without entropy=  -0.182336783248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7289: real time      1.7423
    FORCOR:  cpu time      1.1928: real time      1.1984
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783248 eV

  energy  without entropy=    -1823.36783248  energy(sigma->0) =    -1823.36783248
 
 d Force =-0.1184393E-05[-0.128E-05,-0.109E-05]  d Energy =-0.6339615E-06-0.550E-06
 d Force = 0.2543222E-03[ 0.253E-03, 0.255E-03]  d Ewald  = 0.2543215E-03 0.706E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2134: real time      1.2202


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002977    0.001316
  FORCE total and by dimension    0.022793    0.002619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367832  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.962
    WAVPRE:  cpu time      0.4342: real time      0.4927
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135684.88 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6310: real time      0.6361
     LOOP+:  cpu time     26.8071: real time     27.0883


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1485
    SETDIJ:  cpu time      1.0190: real time      1.0238
     EDDAV:  cpu time      5.5073: real time      5.5520
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1488: real time      0.1496
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.8279: real time      6.8798

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.2022868E-01  (-0.5169396E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701984 magnetization      -0.0014795

  free energy =  -0.182334752769E+04  energy without entropy=  -0.182334752769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1711: real time      0.1725
    SETDIJ:  cpu time      1.0148: real time      1.0195
    EDDIAG:  cpu time      0.6509: real time      0.6563
  RMM-DIIS:  cpu time      3.1222: real time      3.1509
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1474: real time      0.1485
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2479: real time      5.2902

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) :-0.1583637E-01  (-0.1583827E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704804 magnetization      -0.0005741

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5231
  0.5231

  free energy =  -0.182336336407E+04  energy without entropy=  -0.182336336407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1504
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6361: real time      0.6416
  RMM-DIIS:  cpu time      3.3714: real time      3.4016
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4581: real time      5.5018

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4001425E-02  (-0.3791075E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704798 magnetization      -0.0001390

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5441
  0.5441  0.5441

  free energy =  -0.182336736549E+04  energy without entropy=  -0.182336736549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0159: real time      1.0207
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.8168: real time      2.8409
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9085: real time      4.9460

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.3885682E-03  (-0.3502602E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709303 magnetization      -0.0000482

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.7083  0.7083  0.4842

  free energy =  -0.182336775406E+04  energy without entropy=  -0.182336775406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6400: real time      0.6453
  RMM-DIIS:  cpu time      2.4744: real time      2.4962
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4129: real time      4.4471

 eigenvalue-minimisations  :  2221
 total energy-change (2. order) :-0.7765603E-04  (-0.7434177E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709303 magnetization      -0.0000482

  free energy =  -0.182336783172E+04  energy without entropy=  -0.182336783172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1750: real time      0.1760
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7853: real time      1.7995
    FORCOR:  cpu time      1.1944: real time      1.2001
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783172 eV

  energy  without entropy=    -1823.36783172  energy(sigma->0) =    -1823.36783172
 
 d Force =-0.1236558E-05[-0.130E-05,-0.117E-05]  d Energy =-0.7669587E-06-0.470E-06
 d Force = 0.2169541E-03[ 0.216E-03, 0.218E-03]  d Ewald  = 0.2169547E-03-0.618E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002943    0.001356
  FORCE total and by dimension    0.023494    0.002615
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367832  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.976
    WAVPRE:  cpu time      0.4297: real time      0.4912
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135683.34 KBytes
  max/ min on nodes  :       7004.67       4275.55

    ORTHCH:  cpu time      0.6322: real time      0.6373
     LOOP+:  cpu time     32.4443: real time     32.7615


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1485
    SETDIJ:  cpu time      1.0175: real time      1.0222
     EDDAV:  cpu time      5.6943: real time      5.7448
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1459: real time      0.1471
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.0077: real time      7.0658

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) : 0.2207774E-01  (-0.4691237E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6676845 magnetization      -0.0030201

  free energy =  -0.182334567632E+04  energy without entropy=  -0.182334567632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1501
    SETDIJ:  cpu time      1.0150: real time      1.0198
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.0589: real time      3.0859
    ORTHCH:  cpu time      0.1448: real time      0.1458
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1662: real time      5.2069

 eigenvalue-minimisations  :  3131
 total energy-change (2. order) :-0.1791991E-01  (-0.1791987E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699583 magnetization      -0.0011103

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5227
  0.5227

  free energy =  -0.182336359623E+04  energy without entropy=  -0.182336359623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0150: real time      1.0197
    EDDIAG:  cpu time      0.7201: real time      0.7259
  RMM-DIIS:  cpu time      3.2246: real time      3.2530
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3917: real time      5.4336

 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.3742736E-02  (-0.3352031E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708719 magnetization      -0.0003064

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5711
  0.5711  0.5711

  free energy =  -0.182336733897E+04  energy without entropy=  -0.182336733897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1661: real time      0.1697
    SETDIJ:  cpu time      1.0148: real time      1.0199
    EDDIAG:  cpu time      0.7392: real time      0.7451
  RMM-DIIS:  cpu time      2.6164: real time      2.6389
    ORTHCH:  cpu time      0.1395: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1477
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8263: real time      4.8656

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.4261987E-03  (-0.3634788E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713204 magnetization      -0.0001073

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.7719  0.7719  0.5164

  free energy =  -0.182336776517E+04  energy without entropy=  -0.182336776517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0145: real time      1.0199
    EDDIAG:  cpu time      0.6505: real time      0.6562
  RMM-DIIS:  cpu time      2.3498: real time      2.3697
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2990: real time      4.3322

 eigenvalue-minimisations  :  2066
 total energy-change (2. order) :-0.6579419E-04  (-0.6076128E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713204 magnetization      -0.0001073

  free energy =  -0.182336783096E+04  energy without entropy=  -0.182336783096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1439
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7182: real time      1.7317
    FORCOR:  cpu time      1.1907: real time      1.1972
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783096 eV

  energy  without entropy=    -1823.36783096  energy(sigma->0) =    -1823.36783096
 
 d Force =-0.1307156E-05[-0.143E-05,-0.119E-05]  d Energy =-0.7547569E-06-0.552E-06
 d Force = 0.1784349E-03[ 0.178E-03, 0.179E-03]  d Ewald  = 0.1784350E-03-0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002906    0.001403
  FORCE total and by dimension    0.024308    0.002555
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.967
    WAVPRE:  cpu time      0.4616: real time      0.5224
    FEWALD:  cpu time      0.0070: real time      0.0072

 real space projection operators:
  total allocation   :     135680.03 KBytes
  max/ min on nodes  :       7004.67       4275.67

    ORTHCH:  cpu time      0.8431: real time      0.8548
     LOOP+:  cpu time     32.4210: real time     32.7641


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1579
    SETDIJ:  cpu time      1.0190: real time      1.0240
     EDDAV:  cpu time      5.1919: real time      5.2349
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5210: real time      6.5713

 eigenvalue-minimisations  :  3186
 total energy-change (2. order) : 0.4498209E-02  (-0.1829753E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714584 magnetization      -0.0010503

  free energy =  -0.182336326696E+04  energy without entropy=  -0.182336326696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1683: real time      0.1696
    SETDIJ:  cpu time      1.0144: real time      1.0200
    EDDIAG:  cpu time      0.6503: real time      0.6557
  RMM-DIIS:  cpu time      2.9769: real time      3.0030
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1497
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0989: real time      5.1397

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.3577397E-02  (-0.3575676E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714079 magnetization      -0.0004615

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6127

  free energy =  -0.182336684435E+04  energy without entropy=  -0.182336684435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6356: real time      0.6410
  RMM-DIIS:  cpu time      2.8845: real time      2.9089
    ORTHCH:  cpu time      0.1621: real time      0.1632
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9933: real time      5.0315

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8466342E-03  (-0.7647137E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713487 magnetization      -0.0001440

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662  0.6662

  free energy =  -0.182336769099E+04  energy without entropy=  -0.182336769099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0157: real time      1.0209
    EDDIAG:  cpu time      0.6394: real time      0.6449
  RMM-DIIS:  cpu time      2.2896: real time      2.3089
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2315: real time      4.2638

 eigenvalue-minimisations  :  2066
 total energy-change (2. order) :-0.1224428E-03  (-0.1019558E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713487 magnetization      -0.0001440

  free energy =  -0.182336781343E+04  energy without entropy=  -0.182336781343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000  -0.000
  235        0.000  -0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1424
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7682: real time      1.7817
    FORCOR:  cpu time      1.1926: real time      1.1991
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781343 eV

  energy  without entropy=    -1823.36781343  energy(sigma->0) =    -1823.36781343
 
 d Force =-0.1485584E-05[-0.166E-05,-0.131E-05]  d Energy =-0.1752933E-04 0.160E-04
 d Force = 0.1353486E-03[ 0.135E-03, 0.136E-03]  d Ewald  = 0.1353484E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002759    0.001435
  FORCE total and by dimension    0.024862    0.002599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.874 BETA=-0.881
    WAVPRE:  cpu time      0.4382: real time      0.4907
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135679.55 KBytes
  max/ min on nodes  :       7004.67       4275.98

    ORTHCH:  cpu time      0.6303: real time      0.6356
     LOOP+:  cpu time     26.3871: real time     26.6500


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1484
    SETDIJ:  cpu time      1.0176: real time      1.0228
     EDDAV:  cpu time      5.5164: real time      5.5616
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.8318: real time      6.8848

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.8251018E-02  (-0.1756573E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716230 magnetization      -0.0009005

  free energy =  -0.182335943997E+04  energy without entropy=  -0.182335943997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1533
    SETDIJ:  cpu time      1.0150: real time      1.0202
    EDDIAG:  cpu time      0.6471: real time      0.6524
  RMM-DIIS:  cpu time      3.0763: real time      3.1024
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1508: real time      0.1518
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1784: real time      5.2220

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.6211154E-02  (-0.6210914E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713256 magnetization      -0.0002538

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5697
  0.5697

  free energy =  -0.182336565112E+04  energy without entropy=  -0.182336565112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6392: real time      0.6447
  RMM-DIIS:  cpu time      4.2468: real time      4.3302
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3320: real time      6.4291

 eigenvalue-minimisations  :  3149
 total energy-change (2. order) :-0.2035426E-02  (-0.1953841E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709049 magnetization      -0.0001612

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5513
  0.5513  0.5513

  free energy =  -0.182336768655E+04  energy without entropy=  -0.182336768655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1622
    SETDIJ:  cpu time      1.0202: real time      1.0250
    EDDIAG:  cpu time      0.6853: real time      0.6908
  RMM-DIIS:  cpu time      2.4024: real time      2.4235
    ORTHCH:  cpu time      0.1403: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4096: real time      4.4437

 eigenvalue-minimisations  :  2263
 total energy-change (2. order) :-0.1211069E-03  (-0.1078141E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709049 magnetization      -0.0001612

  free energy =  -0.182336780766E+04  energy without entropy=  -0.182336780766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1433
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7307: real time      1.7441
    FORCOR:  cpu time      1.1943: real time      1.1998
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780766 eV

  energy  without entropy=    -1823.36780766  energy(sigma->0) =    -1823.36780766
 
 d Force =-0.1584517E-05[-0.163E-05,-0.154E-05]  d Energy =-0.5774673E-05 0.419E-05
 d Force = 0.9140270E-04[ 0.906E-04, 0.922E-04]  d Ewald  = 0.9140284E-04-0.131E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002843    0.001459
  FORCE total and by dimension    0.025274    0.002765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.932
    WAVPRE:  cpu time      0.4413: real time      0.4961
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135679.73 KBytes
  max/ min on nodes  :       7004.67       4276.05

    ORTHCH:  cpu time      0.6314: real time      0.6364
     LOOP+:  cpu time     28.2631: real time     28.5816


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0183: real time      1.0232
     EDDAV:  cpu time      7.1240: real time      7.1820
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1531: real time      0.1539
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.4475: real time      8.5128

 eigenvalue-minimisations  :  4746
 total energy-change (2. order) : 0.2950499E+00  (-0.9942342E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6578071 magnetization       0.0139915

  free energy =  -0.182307263666E+04  energy without entropy=  -0.182307263666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6484: real time      0.6538
  RMM-DIIS:  cpu time      3.3293: real time      3.3576
    ORTHCH:  cpu time      0.1392: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4297: real time      5.4719

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.2376715E+00  (-0.2377303E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6653683 magnetization       0.0011054

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4736
  0.4736

  free energy =  -0.182331030813E+04  energy without entropy=  -0.182331030813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1888: real time      0.1902
    SETDIJ:  cpu time      1.0149: real time      1.0197
    EDDIAG:  cpu time      0.7275: real time      0.7334
  RMM-DIIS:  cpu time      3.3390: real time      3.3686
    ORTHCH:  cpu time      0.1415: real time      0.1426
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5597: real time      5.6033

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.5173175E-01  (-0.4325317E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6668437 magnetization      -0.0011798

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5605
  0.5605  0.5605

  free energy =  -0.182336203988E+04  energy without entropy=  -0.182336203988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0254: real time      1.0324
    EDDIAG:  cpu time      0.7850: real time      0.7911
  RMM-DIIS:  cpu time      3.0724: real time      3.1001
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3160: real time      5.3598

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.4906613E-02  (-0.4539335E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6688737 magnetization      -0.0014405

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  0.6818  0.6818  0.4504

  free energy =  -0.182336694649E+04  energy without entropy=  -0.182336694649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.7372: real time      0.7428
  RMM-DIIS:  cpu time      2.8616: real time      2.8872
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0468: real time      5.0858

 eigenvalue-minimisations  :  2853
 total energy-change (2. order) :-0.7310609E-03  (-0.7065295E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698481 magnetization      -0.0010777

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.8406  0.8406  0.4760  0.4760

  free energy =  -0.182336767755E+04  energy without entropy=  -0.182336767755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1496
    SETDIJ:  cpu time      1.0151: real time      1.0199
    EDDIAG:  cpu time      0.6408: real time      0.6462
  RMM-DIIS:  cpu time      2.5712: real time      2.5973
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5126: real time      4.5528

 eigenvalue-minimisations  :  2466
 total energy-change (2. order) :-0.1281724E-03  (-0.1183718E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698481 magnetization      -0.0010777

  free energy =  -0.182336780573E+04  energy without entropy=  -0.182336780573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.001
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.002
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7171: real time      1.7303
    FORCOR:  cpu time      1.1938: real time      1.1996
    FORHAR:  cpu time      0.0613: real time      0.0680
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780573 eV

  energy  without entropy=    -1823.36780573  energy(sigma->0) =    -1823.36780573
 
 d Force =-0.1631019E-05[-0.176E-05,-0.151E-05]  d Energy =-0.1929824E-05 0.299E-06
 d Force = 0.4756793E-04[ 0.468E-04, 0.483E-04]  d Ewald  = 0.4756742E-04 0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003002    0.001491
  FORCE total and by dimension    0.025832    0.002897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.895 BETA=-0.902
    WAVPRE:  cpu time      0.4338: real time      0.4815
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135678.46 KBytes
  max/ min on nodes  :       7004.67       4276.11

    ORTHCH:  cpu time      0.6318: real time      0.6369
     LOOP+:  cpu time     39.8026: real time     40.1849


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1501
    SETDIJ:  cpu time      1.0166: real time      1.0213
     EDDAV:  cpu time      5.3330: real time      5.3755
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1497: real time      0.1506
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6538: real time      6.7035

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5854392E-02  (-0.1579511E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701221 magnetization      -0.0014369

  free energy =  -0.182336182316E+04  energy without entropy=  -0.182336182316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0153: real time      1.0201
    EDDIAG:  cpu time      0.6472: real time      0.6526
  RMM-DIIS:  cpu time      3.2704: real time      3.2979
    ORTHCH:  cpu time      0.1419: real time      0.1430
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3710: real time      5.4120

 eigenvalue-minimisations  :  3327
 total energy-change (2. order) :-0.4440868E-02  (-0.4424850E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708812 magnetization      -0.0009326

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924

  free energy =  -0.182336626403E+04  energy without entropy=  -0.182336626403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1669: real time      0.1686
    SETDIJ:  cpu time      1.0147: real time      1.0193
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      3.5837: real time      3.6147
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6910: real time      5.7358

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1417760E-02  (-0.1357604E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712470 magnetization      -0.0003870

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0610
  1.4804  0.6417

  free energy =  -0.182336768179E+04  energy without entropy=  -0.182336768179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6368: real time      0.6422
  RMM-DIIS:  cpu time      2.6354: real time      2.6574
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5721: real time      4.6066

 eigenvalue-minimisations  :  2602
 total energy-change (2. order) :-0.1272399E-03  (-0.1205117E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712470 magnetization      -0.0003870

  free energy =  -0.182336780903E+04  energy without entropy=  -0.182336780903E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000   0.000
   84        0.000  -0.000   0.000   0.000
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   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
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  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
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  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
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  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
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  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
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  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000   0.000
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  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
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  156       -0.000   0.000   0.000   0.000
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  163        0.000   0.000   0.000   0.000
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  166       -0.000  -0.000   0.000  -0.000
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  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
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  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
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  180        0.000  -0.000   0.000  -0.000
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  183       -0.000   0.000   0.000   0.000
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  191       -0.000   0.000   0.000   0.000
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  199        0.000  -0.000   0.000  -0.000
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  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0506: real time      0.0512
    FORNL :  cpu time      1.7639: real time      1.7809
    FORCOR:  cpu time      1.1927: real time      1.1987
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780903 eV

  energy  without entropy=    -1823.36780903  energy(sigma->0) =    -1823.36780903
 
 d Force =-0.1673216E-05[-0.172E-05,-0.162E-05]  d Energy = 0.3303241E-05-0.498E-05
 d Force = 0.4332121E-05[ 0.359E-05, 0.508E-05]  d Ewald  = 0.4332687E-05-0.568E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003109    0.001539
  FORCE total and by dimension    0.026653    0.003033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.901 BETA=-0.903
    WAVPRE:  cpu time      0.4362: real time      0.4855
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135676.49 KBytes
  max/ min on nodes  :       7004.67       4276.11

    ORTHCH:  cpu time      0.6323: real time      0.6373
     LOOP+:  cpu time     27.8306: real time     28.1055


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1489
    SETDIJ:  cpu time      1.0180: real time      1.0227
     EDDAV:  cpu time      9.3755: real time      9.4649
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2053: real time      0.2233
    MIXING:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time     10.7611: real time     10.8747

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.1297870E+00  (-0.7998209E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6676177 magnetization       0.0066950

  free energy =  -0.182323789476E+04  energy without entropy=  -0.182323789476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1776: real time      0.1789
    SETDIJ:  cpu time      1.0166: real time      1.0214
    EDDIAG:  cpu time      0.7084: real time      0.7140
  RMM-DIIS:  cpu time      3.3707: real time      3.3993
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5613: real time      5.6036

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.1069847E+00  (-0.1070139E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692051 magnetization       0.0022491

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5651
  0.5651

  free energy =  -0.182334487945E+04  energy without entropy=  -0.182334487945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0154: real time      1.0200
    EDDIAG:  cpu time      0.6506: real time      0.6561
  RMM-DIIS:  cpu time      3.5249: real time      3.5555
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1458: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6247: real time      5.6685

 eigenvalue-minimisations  :  3593
 total energy-change (2. order) :-0.1910876E-01  (-0.1716304E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6688675 magnetization       0.0003372

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909  0.6909

  free energy =  -0.182336398821E+04  energy without entropy=  -0.182336398821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1500
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6379: real time      0.6432
  RMM-DIIS:  cpu time      3.4991: real time      3.5320
    ORTHCH:  cpu time      0.1402: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5915: real time      5.6376

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) :-0.3406924E-02  (-0.3254431E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697781 magnetization       0.0000403

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  0.9017  0.9017  0.5705

  free energy =  -0.182336739514E+04  energy without entropy=  -0.182336739514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0148: real time      1.0195
    EDDIAG:  cpu time      0.6408: real time      0.6462
  RMM-DIIS:  cpu time      2.8730: real time      2.8979
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9628: real time      5.0010

 eigenvalue-minimisations  :  2891
 total energy-change (2. order) :-0.3625516E-03  (-0.3594022E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712294 magnetization      -0.0000124

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9147
  1.1967  1.1967  0.6796  0.5858

  free energy =  -0.182336775769E+04  energy without entropy=  -0.182336775769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1673
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6403: real time      0.6457
  RMM-DIIS:  cpu time      2.3873: real time      2.4084
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3275: real time      4.3804

 eigenvalue-minimisations  :  2279
 total energy-change (2. order) :-0.6511366E-04  (-0.6425546E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712294 magnetization      -0.0000124

  free energy =  -0.182336782280E+04  energy without entropy=  -0.182336782280E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7905: real time      1.8109
    FORCOR:  cpu time      1.1925: real time      1.1982
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782280 eV

  energy  without entropy=    -1823.36782280  energy(sigma->0) =    -1823.36782280
 
 d Force =-0.1701878E-05[-0.182E-05,-0.159E-05]  d Energy = 0.1377079E-04-0.155E-04
 d Force =-0.3876442E-04[-0.395E-04,-0.380E-04]  d Ewald  =-0.3876459E-04 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003207    0.001600
  FORCE total and by dimension    0.027712    0.003111
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.970
    WAVPRE:  cpu time      0.4314: real time      0.4857
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.70 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.7549: real time      0.7605
     LOOP+:  cpu time     42.5130: real time     42.9481


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time      0.5852: real time      0.5881
    SETDIJ:  cpu time      1.7825: real time      1.7906
     EDDAV:  cpu time      5.2159: real time      5.2580
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1486: real time      0.1495
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      7.7374: real time      7.7915

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.7951801E-02  (-0.1691793E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710540 magnetization       0.0001124

  free energy =  -0.182335980589E+04  energy without entropy=  -0.182335980589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1650: real time      0.1664
    SETDIJ:  cpu time      1.0168: real time      1.0218
    EDDIAG:  cpu time      0.6485: real time      0.6538
  RMM-DIIS:  cpu time      3.2657: real time      3.2945
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0006: real time      0.0221
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3822: real time      5.4464

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) :-0.6185672E-02  (-0.6179296E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704800 magnetization      -0.0000829

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.182336599156E+04  energy without entropy=  -0.182336599156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0144: real time      1.0197
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      3.3963: real time      3.4262
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4849: real time      5.5288

 eigenvalue-minimisations  :  3428
 total energy-change (2. order) :-0.1627218E-02  (-0.1569025E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704053 magnetization      -0.0000383

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185  0.6185

  free energy =  -0.182336761878E+04  energy without entropy=  -0.182336761878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6400: real time      0.6456
  RMM-DIIS:  cpu time      2.5209: real time      2.5429
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4625: real time      4.4975

 eigenvalue-minimisations  :  2435
 total energy-change (2. order) :-0.1686227E-03  (-0.1596143E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704053 magnetization      -0.0000383

  free energy =  -0.182336778740E+04  energy without entropy=  -0.182336778740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1439
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7908: real time      1.8052
    FORCOR:  cpu time      1.1944: real time      1.2004
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778740 eV

  energy  without entropy=    -1823.36778740  energy(sigma->0) =    -1823.36778740
 
 d Force =-0.1719687E-05[-0.177E-05,-0.167E-05]  d Energy =-0.3540307E-04 0.337E-04
 d Force =-0.8068200E-04[-0.814E-04,-0.800E-04]  d Ewald  =-0.8068168E-04-0.320E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2163


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003318    0.001626
  FORCE total and by dimension    0.028156    0.003220
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.921 BETA=-0.924
    WAVPRE:  cpu time      0.4406: real time      0.5074
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135676.77 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6344: real time      0.6395
     LOOP+:  cpu time     28.6429: real time     28.9563


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1514
    SETDIJ:  cpu time      1.0192: real time      1.0243
     EDDAV:  cpu time      7.2169: real time      7.2765
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      8.5355: real time      8.6026

 eigenvalue-minimisations  :  4788
 total energy-change (2. order) : 0.1860278E+00  (-0.5316850E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6526726 magnetization      -0.0189938

  free energy =  -0.182318159101E+04  energy without entropy=  -0.182318159101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1739: real time      0.1752
    SETDIJ:  cpu time      1.0159: real time      1.0209
    EDDIAG:  cpu time      0.6472: real time      0.6547
  RMM-DIIS:  cpu time      3.3221: real time      3.3510
    ORTHCH:  cpu time      0.1288: real time      0.1578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4365: real time      5.5093

 eigenvalue-minimisations  :  3385
 total energy-change (2. order) :-0.1502133E+00  (-0.1502312E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6658224 magnetization      -0.0060577

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4790
  0.4790

  free energy =  -0.182333180432E+04  energy without entropy=  -0.182333180432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6443: real time      0.6498
  RMM-DIIS:  cpu time      3.4241: real time      3.4532
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5175: real time      5.5602

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.3303247E-01  (-0.2921639E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704570 magnetization      -0.0011369

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5691
  0.5691  0.5691

  free energy =  -0.182336483679E+04  energy without entropy=  -0.182336483679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0145: real time      1.0208
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      2.9672: real time      2.9928
    ORTHCH:  cpu time      0.1381: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0566: real time      5.0975

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.2564975E-02  (-0.2289916E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713637 magnetization      -0.0002307

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  0.6828  0.6828  0.4576

  free energy =  -0.182336740177E+04  energy without entropy=  -0.182336740177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1596: real time      0.1635
    SETDIJ:  cpu time      1.0403: real time      1.0460
    EDDIAG:  cpu time      0.7263: real time      0.7328
  RMM-DIIS:  cpu time      2.7440: real time      2.7673
    ORTHCH:  cpu time      0.1410: real time      0.1420
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9596: real time      5.0011

 eigenvalue-minimisations  :  2684
 total energy-change (2. order) :-0.3581598E-03  (-0.3410455E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715340 magnetization      -0.0000938

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.8372  0.8372  0.4848  0.4848

  free energy =  -0.182336775992E+04  energy without entropy=  -0.182336775992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1601: real time      0.1615
    SETDIJ:  cpu time      1.0140: real time      1.0229
    EDDIAG:  cpu time      0.7415: real time      0.7477
  RMM-DIIS:  cpu time      2.4160: real time      2.4363
    ORTHCH:  cpu time      0.1405: real time      0.1416
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4729: real time      4.5108

 eigenvalue-minimisations  :  2195
 total energy-change (2. order) :-0.5861653E-04  (-0.5342558E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715340 magnetization      -0.0000938

  free energy =  -0.182336781854E+04  energy without entropy=  -0.182336781854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1430: real time      0.1438
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7294: real time      1.7427
    FORCOR:  cpu time      1.1917: real time      1.1978
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781854 eV

  energy  without entropy=    -1823.36781854  energy(sigma->0) =    -1823.36781854
 
 d Force =-0.1706666E-05[-0.179E-05,-0.162E-05]  d Energy = 0.3114326E-04-0.328E-04
 d Force =-0.1210100E-03[-0.122E-03,-0.120E-03]  d Ewald  =-0.1210102E-03 0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003446    0.001685
  FORCE total and by dimension    0.029188    0.003344
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
    WAVPRE:  cpu time     12.5514: real time     13.0200
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135676.77 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6312: real time      0.6364
     LOOP+:  cpu time     51.5975: real time     52.4168


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1486
    SETDIJ:  cpu time      1.0198: real time      1.0248
     EDDAV:  cpu time      5.2199: real time      5.2665
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      6.5405: real time      6.5948

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.1593633E-01  (-0.1400938E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6721112 magnetization      -0.0000187

  free energy =  -0.182335182359E+04  energy without entropy=  -0.182335182359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0158: real time      1.0209
    EDDIAG:  cpu time      0.7695: real time      0.7752
  RMM-DIIS:  cpu time      3.2416: real time      3.2793
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4600: real time      5.5118

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) :-0.1182211E-01  (-0.1181521E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709606 magnetization       0.0001028

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.182336364570E+04  energy without entropy=  -0.182336364570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0150: real time      1.0202
    EDDIAG:  cpu time      0.6512: real time      0.6569
  RMM-DIIS:  cpu time      3.5701: real time      3.6011
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6730: real time      5.7179

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.3795061E-02  (-0.3668845E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700146 magnetization      -0.0000166

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7506
  0.8223  0.6789

  free energy =  -0.182336744076E+04  energy without entropy=  -0.182336744076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1678: real time      0.1691
    SETDIJ:  cpu time      1.0145: real time      1.0197
    EDDIAG:  cpu time      0.6362: real time      0.6434
  RMM-DIIS:  cpu time      2.7644: real time      2.7880
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8686: real time      4.9079

 eigenvalue-minimisations  :  2755
 total energy-change (2. order) :-0.3012449E-03  (-0.2864005E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712448 magnetization      -0.0000432

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0059
  1.6873  0.6757  0.6548

  free energy =  -0.182336774201E+04  energy without entropy=  -0.182336774201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6395: real time      0.6450
  RMM-DIIS:  cpu time      2.4872: real time      2.5087
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.4279: real time      4.4622

 eigenvalue-minimisations  :  2332
 total energy-change (2. order) :-0.7436494E-04  (-0.7126708E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712448 magnetization      -0.0000432

  free energy =  -0.182336781637E+04  energy without entropy=  -0.182336781637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1433: real time      0.1442
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7204: real time      1.7337
    FORCOR:  cpu time      1.1848: real time      1.1997
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781637 eV

  energy  without entropy=    -1823.36781637  energy(sigma->0) =    -1823.36781637
 
 d Force =-0.1702331E-05[-0.178E-05,-0.162E-05]  d Energy =-0.2167973E-05 0.466E-06
 d Force =-0.1608176E-03[-0.161E-03,-0.160E-03]  d Ewald  =-0.1608178E-03 0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003531    0.001695
  FORCE total and by dimension    0.029353    0.003387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.862 BETA=-0.868
    WAVPRE:  cpu time      0.4453: real time      0.5536
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.95 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6304: real time      0.6366
     LOOP+:  cpu time     32.4663: real time     32.8693


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1496
    SETDIJ:  cpu time      1.0190: real time      1.0246
     EDDAV:  cpu time      5.7031: real time      5.7517
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1693: real time      0.1703
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.0444: real time      7.1011

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) : 0.9434536E-02  (-0.1585977E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723463 magnetization       0.0008048

  free energy =  -0.182335830747E+04  energy without entropy=  -0.182335830747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6504: real time      0.6559
  RMM-DIIS:  cpu time      3.2846: real time      3.3131
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3837: real time      5.4261

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) :-0.7471193E-02  (-0.7473864E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712713 magnetization       0.0000023

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528

  free energy =  -0.182336577866E+04  energy without entropy=  -0.182336577866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      3.5690: real time      3.6034
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1672: real time      0.1683
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6779: real time      5.7264

 eigenvalue-minimisations  :  3307
 total energy-change (2. order) :-0.1844742E-02  (-0.1710639E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708842 magnetization      -0.0000121

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8388
  1.0285  0.6491

  free energy =  -0.182336762341E+04  energy without entropy=  -0.182336762341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0141: real time      1.0193
    EDDIAG:  cpu time      0.6412: real time      0.6466
  RMM-DIIS:  cpu time      2.5406: real time      2.5622
    ORTHCH:  cpu time      0.1397: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4832: real time      4.5178

 eigenvalue-minimisations  :  2465
 total energy-change (2. order) :-0.1676122E-03  (-0.1454889E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708842 magnetization      -0.0000121

  free energy =  -0.182336779102E+04  energy without entropy=  -0.182336779102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7206: real time      1.7339
    FORCOR:  cpu time      1.1928: real time      1.1989
    FORHAR:  cpu time      0.0634: real time      0.0637
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779102 eV

  energy  without entropy=    -1823.36779102  energy(sigma->0) =    -1823.36779102
 
 d Force =-0.1675900E-05[-0.173E-05,-0.162E-05]  d Energy =-0.2535411E-04 0.237E-04
 d Force =-0.1959211E-03[-0.197E-03,-0.195E-03]  d Ewald  =-0.1959209E-03-0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003529    0.001721
  FORCE total and by dimension    0.029810    0.003430
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.976
    WAVPRE:  cpu time      0.4396: real time      0.4914
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135677.14 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6330: real time      0.6380
     LOOP+:  cpu time     28.0913: real time     28.3793


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1477
    SETDIJ:  cpu time      1.0168: real time      1.0219
     EDDAV:  cpu time      6.1545: real time      6.2073
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1506: real time      0.1515
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      7.4718: real time      7.5324

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) : 0.4345866E-01  (-0.1911825E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699125 magnetization      -0.0005408

  free energy =  -0.182332416475E+04  energy without entropy=  -0.182332416475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1866: real time      0.1879
    SETDIJ:  cpu time      1.0159: real time      1.0209
    EDDIAG:  cpu time      0.6566: real time      0.6623
  RMM-DIIS:  cpu time      3.2404: real time      3.2691
    ORTHCH:  cpu time      0.1445: real time      0.1457
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1640: real time      0.1650
    MIXING:  cpu time      0.0174: real time      0.0175
    --------------------------------------------
      LOOP:  cpu time      5.4265: real time      5.4696

 eigenvalue-minimisations  :  3306
 total energy-change (2. order) :-0.3462870E-01  (-0.3463217E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697464 magnetization       0.0000202

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5139
  0.5139

  free energy =  -0.182335879345E+04  energy without entropy=  -0.182335879345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1647: real time      0.1660
    SETDIJ:  cpu time      1.0339: real time      1.0391
    EDDIAG:  cpu time      0.6421: real time      0.6476
  RMM-DIIS:  cpu time      3.4416: real time      3.4717
    ORTHCH:  cpu time      0.1367: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5688: real time      5.6131

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.7779114E-02  (-0.7464777E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6690941 magnetization      -0.0000030

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5340
  0.5340  0.5340

  free energy =  -0.182336657256E+04  energy without entropy=  -0.182336657256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1860: real time      0.1872
    SETDIJ:  cpu time      1.0181: real time      1.0292
    EDDIAG:  cpu time      0.9152: real time      0.9290
  RMM-DIIS:  cpu time      2.9914: real time      3.0176
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4005: real time      5.4548

 eigenvalue-minimisations  :  2962
 total energy-change (2. order) :-0.1054164E-02  (-0.1025002E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698514 magnetization       0.0001624

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5874
  0.6575  0.6575  0.4472

  free energy =  -0.182336762673E+04  energy without entropy=  -0.182336762673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0145: real time      1.0199
    EDDIAG:  cpu time      0.6413: real time      0.6469
  RMM-DIIS:  cpu time      2.5555: real time      2.5777
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.4966: real time      4.5319

 eigenvalue-minimisations  :  2422
 total energy-change (2. order) :-0.1639756E-03  (-0.1621955E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698514 magnetization       0.0001624

  free energy =  -0.182336779070E+04  energy without entropy=  -0.182336779070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1441
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7194: real time      1.7330
    FORCOR:  cpu time      1.1927: real time      1.1987
    FORHAR:  cpu time      0.0610: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779070 eV

  energy  without entropy=    -1823.36779070  energy(sigma->0) =    -1823.36779070
 
 d Force =-0.1645888E-05[-0.173E-05,-0.157E-05]  d Energy =-0.3180976E-06-0.133E-05
 d Force =-0.2284997E-03[-0.229E-03,-0.228E-03]  d Ewald  =-0.2285000E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.1887: real time      2.2026


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003614    0.001762
  FORCE total and by dimension    0.030523    0.003489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.978
    WAVPRE:  cpu time      0.4386: real time      0.4971
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135676.95 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6826: real time      0.6880
     LOOP+:  cpu time     34.8940: real time     35.2429


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1514
    SETDIJ:  cpu time      1.0160: real time      1.0213
     EDDAV:  cpu time      5.6723: real time      5.7209
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.9890: real time      7.0453

 eigenvalue-minimisations  :  3426
 total energy-change (2. order) : 0.1280379E-01  (-0.7999983E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703850 magnetization      -0.0000629

  free energy =  -0.182335482293E+04  energy without entropy=  -0.182335482293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0237: real time      1.0289
    EDDIAG:  cpu time      0.6500: real time      0.6554
  RMM-DIIS:  cpu time      3.2009: real time      3.2285
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1500: real time      0.1512
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3135: real time      5.3552

 eigenvalue-minimisations  :  3275
 total energy-change (2. order) :-0.9760010E-02  (-0.9758787E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707277 magnetization      -0.0003428

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5935
  0.5935

  free energy =  -0.182336458294E+04  energy without entropy=  -0.182336458294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.7032: real time      0.7094
  RMM-DIIS:  cpu time      3.4791: real time      3.5095
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6305: real time      5.6752

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.2912437E-02  (-0.2806125E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706055 magnetization      -0.0001007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172  0.6172

  free energy =  -0.182336749538E+04  energy without entropy=  -0.182336749538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6408: real time      0.6462
  RMM-DIIS:  cpu time      2.6866: real time      2.7105
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7756: real time      4.8134

 eigenvalue-minimisations  :  2639
 total energy-change (2. order) :-0.2613031E-03  (-0.2458656E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711651 magnetization      -0.0000436

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  0.9709  0.9709  0.5737

  free energy =  -0.182336775668E+04  energy without entropy=  -0.182336775668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6430: real time      0.6485
  RMM-DIIS:  cpu time      2.3826: real time      2.4040
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3262: real time      4.3607

 eigenvalue-minimisations  :  2203
 total energy-change (2. order) :-0.6049967E-04  (-0.5973005E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711651 magnetization      -0.0000436

  free energy =  -0.182336781718E+04  energy without entropy=  -0.182336781718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
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   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
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   80        0.000   0.000  -0.000   0.000
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   82        0.000   0.000  -0.000   0.000
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   91       -0.000   0.000  -0.000  -0.000
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   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
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   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
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  108       -0.000   0.000  -0.000  -0.000
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  110        0.000   0.000  -0.000   0.000
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  116       -0.000  -0.000  -0.000  -0.000
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  118       -0.000   0.000   0.000   0.000
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  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
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  140       -0.000   0.000   0.000   0.000
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  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
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  167       -0.000  -0.000   0.000  -0.000
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  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
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  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7211: real time      1.7347
    FORCOR:  cpu time      1.1927: real time      1.1987
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781718 eV

  energy  without entropy=    -1823.36781718  energy(sigma->0) =    -1823.36781718
 
 d Force =-0.1595253E-05[-0.164E-05,-0.155E-05]  d Energy = 0.2647931E-04-0.281E-04
 d Force =-0.2603779E-03[-0.261E-03,-0.260E-03]  d Ewald  =-0.2603780E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003663    0.001774
  FORCE total and by dimension    0.030720    0.003514
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.923 BETA=-0.925
    WAVPRE:  cpu time      0.5072: real time      0.5562
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135677.08 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6524: real time      0.6578
     LOOP+:  cpu time     32.6343: real time     32.9376


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1483
    SETDIJ:  cpu time      1.0166: real time      1.0218
     EDDAV:  cpu time      5.1797: real time      5.2233
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.4945: real time      6.5458

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1583327E-01  (-0.1425484E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6728338 magnetization      -0.0006991

  free energy =  -0.182335192341E+04  energy without entropy=  -0.182335192341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1512
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6533: real time      0.6591
  RMM-DIIS:  cpu time      3.2043: real time      3.2339
    ORTHCH:  cpu time      0.1416: real time      0.1440
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3125: real time      5.3576

 eigenvalue-minimisations  :  3261
 total energy-change (2. order) :-0.1225471E-01  (-0.1225707E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713299 magnetization      -0.0007162

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5729
  0.5729

  free energy =  -0.182336417812E+04  energy without entropy=  -0.182336417812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1700: real time      0.1714
    SETDIJ:  cpu time      1.0141: real time      1.0198
    EDDIAG:  cpu time      0.6425: real time      0.6484
  RMM-DIIS:  cpu time      3.3138: real time      3.3445
    ORTHCH:  cpu time      0.1363: real time      0.1375
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.4283: real time      5.4743

 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.3249000E-02  (-0.3140271E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705480 magnetization      -0.0003116

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6010
  0.6010  0.6010

  free energy =  -0.182336742712E+04  energy without entropy=  -0.182336742712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0134: real time      1.0186
    EDDIAG:  cpu time      0.6397: real time      0.6453
  RMM-DIIS:  cpu time      2.6423: real time      2.6657
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7296: real time      4.7671

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.3197870E-03  (-0.3038484E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710323 magnetization      -0.0001810

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  0.8639  0.8639  0.5444

  free energy =  -0.182336774691E+04  energy without entropy=  -0.182336774691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0143: real time      1.0195
    EDDIAG:  cpu time      0.6394: real time      0.6448
  RMM-DIIS:  cpu time      2.4931: real time      2.5198
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4321: real time      4.4718

 eigenvalue-minimisations  :  2178
 total energy-change (2. order) :-0.6561889E-04  (-0.6429139E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710323 magnetization      -0.0001810

  free energy =  -0.182336781253E+04  energy without entropy=  -0.182336781253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1424
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7178: real time      1.7319
    FORCOR:  cpu time      1.1912: real time      1.1975
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781253 eV

  energy  without entropy=    -1823.36781253  energy(sigma->0) =    -1823.36781253
 
 d Force =-0.1536902E-05[-0.161E-05,-0.147E-05]  d Energy =-0.4655289E-05 0.312E-05
 d Force =-0.2878789E-03[-0.288E-03,-0.287E-03]  d Ewald  =-0.2878787E-03-0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2108: real time      1.2175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003745    0.001794
  FORCE total and by dimension    0.031076    0.003568
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.940
    WAVPRE:  cpu time      0.4392: real time      0.4992
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135677.33 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6320: real time      0.6373
     LOOP+:  cpu time     31.9027: real time     32.2265


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1471
    SETDIJ:  cpu time      1.0163: real time      1.0218
     EDDAV:  cpu time      5.5247: real time      5.5697
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1474: real time      0.1484
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.8389: real time      6.8920

 eigenvalue-minimisations  :  3354
 total energy-change (2. order) : 0.1690951E-01  (-0.2009756E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6719187 magnetization       0.0004150

  free energy =  -0.182335083740E+04  energy without entropy=  -0.182335083740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0165: real time      1.0215
    EDDIAG:  cpu time      0.6476: real time      0.6531
  RMM-DIIS:  cpu time      3.1261: real time      3.1537
    ORTHCH:  cpu time      0.1395: real time      0.1406
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1468
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2276: real time      5.2690

 eigenvalue-minimisations  :  3161
 total energy-change (2. order) :-0.1255366E-01  (-0.1255622E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710141 magnetization       0.0002289

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5453
  0.5453

  free energy =  -0.182336339106E+04  energy without entropy=  -0.182336339106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6400: real time      0.6456
  RMM-DIIS:  cpu time      3.3541: real time      3.3833
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4422: real time      5.4853

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4042723E-02  (-0.3931482E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700256 magnetization       0.0001078

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5242
  0.5242  0.5242

  free energy =  -0.182336743378E+04  energy without entropy=  -0.182336743378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      2.7800: real time      2.8036
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1500: real time      0.1511
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8723: real time      4.9098

 eigenvalue-minimisations  :  2587
 total energy-change (2. order) :-0.3211159E-03  (-0.3082648E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705625 magnetization       0.0000265

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6824  0.6824  0.4733

  free energy =  -0.182336775490E+04  energy without entropy=  -0.182336775490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1634: real time      0.1655
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6405: real time      0.6467
  RMM-DIIS:  cpu time      2.3994: real time      2.4197
    ORTHCH:  cpu time      0.1972: real time      0.1985
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4154: real time      4.4505

 eigenvalue-minimisations  :  2142
 total energy-change (2. order) :-0.5829322E-04  (-0.5751748E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705625 magnetization       0.0000265

  free energy =  -0.182336781319E+04  energy without entropy=  -0.182336781319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1628: real time      0.1638
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7242: real time      1.7388
    FORCOR:  cpu time      1.1930: real time      1.1992
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781319 eV

  energy  without entropy=    -1823.36781319  energy(sigma->0) =    -1823.36781319
 
 d Force =-0.1476969E-05[-0.153E-05,-0.143E-05]  d Energy = 0.6646660E-06-0.214E-05
 d Force =-0.3103337E-03[-0.311E-03,-0.310E-03]  d Ewald  =-0.3103339E-03 0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003681    0.001814
  FORCE total and by dimension    0.031425    0.003576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.976
    WAVPRE:  cpu time      0.4329: real time      0.4905
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135677.70 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6419: real time      0.6471
     LOOP+:  cpu time     32.3236: real time     32.6301


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2122: real time      0.2141
    SETDIJ:  cpu time      1.0197: real time      1.0249
     EDDAV:  cpu time      7.0490: real time      7.1083
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1527: real time      0.1535
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      8.4386: real time      8.5058

 eigenvalue-minimisations  :  4698
 total energy-change (2. order) : 0.5970112E-01  (-0.5848725E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6644577 magnetization       0.0070576

  free energy =  -0.182330805378E+04  energy without entropy=  -0.182330805378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1807: real time      0.1820
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6529: real time      0.6586
  RMM-DIIS:  cpu time      3.2180: real time      3.2490
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3543: real time      5.3993

 eigenvalue-minimisations  :  3268
 total energy-change (2. order) :-0.4912445E-01  (-0.4912041E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6690525 magnetization       0.0018946

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4813
  0.4813

  free energy =  -0.182335717823E+04  energy without entropy=  -0.182335717823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0147: real time      1.0200
    EDDIAG:  cpu time      0.6388: real time      0.6444
  RMM-DIIS:  cpu time      3.1541: real time      3.3058
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1955: real time      0.2025
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2904: real time      5.4624

 eigenvalue-minimisations  :  3268
 total energy-change (2. order) :-0.9380516E-02  (-0.8505531E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703462 magnetization       0.0002631

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5340
  0.5340  0.5340

  free energy =  -0.182336655875E+04  energy without entropy=  -0.182336655875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      2.7834: real time      2.8084
    ORTHCH:  cpu time      0.1850: real time      0.1866
       DOS:  cpu time      0.0060: real time      0.0061
    CHARGE:  cpu time      0.8123: real time      0.8155
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5905: real time      5.6319

 eigenvalue-minimisations  :  2711
 total energy-change (2. order) :-0.1073941E-02  (-0.9968197E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709041 magnetization       0.0000157

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5964
  0.6719  0.6719  0.4454

  free energy =  -0.182336763269E+04  energy without entropy=  -0.182336763269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1550: real time      0.1592
    SETDIJ:  cpu time      1.0223: real time      1.0274
    EDDIAG:  cpu time      0.6415: real time      0.6470
  RMM-DIIS:  cpu time      2.4664: real time      2.4886
    ORTHCH:  cpu time      0.1521: real time      0.1532
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4382: real time      4.4764

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) :-0.1591320E-03  (-0.1530315E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709041 magnetization       0.0000157

  free energy =  -0.182336779182E+04  energy without entropy=  -0.182336779182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7403: real time      1.7540
    FORCOR:  cpu time      1.1928: real time      1.1989
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779182 eV

  energy  without entropy=    -1823.36779182  energy(sigma->0) =    -1823.36779182
 
 d Force =-0.1402066E-05[-0.146E-05,-0.134E-05]  d Energy =-0.2136696E-04 0.200E-04
 d Force =-0.3295720E-03[-0.330E-03,-0.329E-03]  d Ewald  =-0.3295718E-03-0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003684    0.001835
  FORCE total and by dimension    0.031784    0.003565
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.976
    WAVPRE:  cpu time      0.4284: real time      0.5044
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135677.95 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6293: real time      0.6344
     LOOP+:  cpu time     34.6176: real time     35.0966


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0179: real time      1.0230
     EDDAV:  cpu time      6.7004: real time      6.7580
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.0171: real time      8.0823

 eigenvalue-minimisations  :  4380
 total energy-change (2. order) : 0.4365029E-01  (-0.8085214E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699845 magnetization      -0.0031544

  free energy =  -0.182332398240E+04  energy without entropy=  -0.182332398240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0157: real time      1.0208
    EDDIAG:  cpu time      0.6513: real time      0.6570
  RMM-DIIS:  cpu time      3.2839: real time      3.3128
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3847: real time      5.4276

 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.3455957E-01  (-0.3455865E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701355 magnetization      -0.0021364

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5416
  0.5416

  free energy =  -0.182335854198E+04  energy without entropy=  -0.182335854198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0398: real time      1.0492
    EDDIAG:  cpu time      0.6514: real time      0.6572
  RMM-DIIS:  cpu time      3.5116: real time      3.5428
    ORTHCH:  cpu time      0.1535: real time      0.1546
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1918: real time      0.1928
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.7008: real time      5.7506

 eigenvalue-minimisations  :  3572
 total energy-change (2. order) :-0.8063920E-02  (-0.7679357E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698396 magnetization      -0.0008888

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5527
  0.5527  0.5527

  free energy =  -0.182336660590E+04  energy without entropy=  -0.182336660590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1596: real time      0.1613
    SETDIJ:  cpu time      1.0170: real time      1.0217
    EDDIAG:  cpu time      0.6382: real time      0.6436
  RMM-DIIS:  cpu time      2.9951: real time      3.0213
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1592: real time      0.1601
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.1102: real time      5.1503

 eigenvalue-minimisations  :  2983
 total energy-change (2. order) :-0.9975946E-03  (-0.9463570E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703758 magnetization      -0.0005368

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6848
  0.7742  0.7742  0.5060

  free energy =  -0.182336760349E+04  energy without entropy=  -0.182336760349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.7008: real time      2.7237
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6430: real time      4.6786

 eigenvalue-minimisations  :  2573
 total energy-change (2. order) :-0.1747679E-03  (-0.1708616E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703758 magnetization      -0.0005368

  free energy =  -0.182336777826E+04  energy without entropy=  -0.182336777826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7235: real time      1.7370
    FORCOR:  cpu time      1.2018: real time      1.2083
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777826 eV

  energy  without entropy=    -1823.36777826  energy(sigma->0) =    -1823.36777826
 
 d Force =-0.1334379E-05[-0.140E-05,-0.127E-05]  d Energy =-0.1356281E-04 0.122E-04
 d Force =-0.3449773E-03[-0.345E-03,-0.344E-03]  d Ewald  =-0.3449774E-03 0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2100: real time      1.2163


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003663    0.001854
  FORCE total and by dimension    0.032108    0.003599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367778  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.924 BETA=-0.927
    WAVPRE:  cpu time      0.4339: real time      0.4880
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135674.98 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6394: real time      0.6447
     LOOP+:  cpu time     34.3709: real time     34.7080


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1514
    SETDIJ:  cpu time      1.0202: real time      1.0249
     EDDAV:  cpu time      7.2300: real time      7.2903
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1494
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      8.5537: real time      8.6213

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.9059517E-01  (-0.2728227E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6611470 magnetization       0.0110583

  free energy =  -0.182327700832E+04  energy without entropy=  -0.182327700832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1694
    SETDIJ:  cpu time      1.0169: real time      1.0281
    EDDIAG:  cpu time      0.6531: real time      0.6585
  RMM-DIIS:  cpu time      3.3363: real time      3.3668
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1901: real time      0.1911
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5054: real time      5.5559

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.7368671E-01  (-0.7368887E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6677062 magnetization       0.0040365

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5232
  0.5232

  free energy =  -0.182335069504E+04  energy without entropy=  -0.182335069504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1490
    SETDIJ:  cpu time      1.0160: real time      1.0208
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      3.5680: real time      3.5998
    ORTHCH:  cpu time      0.1526: real time      0.1536
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6739: real time      5.7190

 eigenvalue-minimisations  :  3673
 total energy-change (2. order) :-0.1558221E-01  (-0.1422092E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705484 magnetization       0.0009586

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  0.5660  0.5660

  free energy =  -0.182336627725E+04  energy without entropy=  -0.182336627725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1604: real time      0.1636
    SETDIJ:  cpu time      1.0142: real time      1.0187
    EDDIAG:  cpu time      0.6426: real time      0.6481
  RMM-DIIS:  cpu time      2.9395: real time      2.9657
    ORTHCH:  cpu time      0.1408: real time      0.1417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0463: real time      5.0879

 eigenvalue-minimisations  :  2974
 total energy-change (2. order) :-0.1317537E-02  (-0.1186966E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712920 magnetization       0.0003175

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  0.7362  0.7362  0.5021

  free energy =  -0.182336759479E+04  energy without entropy=  -0.182336759479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1603
    SETDIJ:  cpu time      1.0166: real time      1.0214
    EDDIAG:  cpu time      0.7234: real time      0.7293
  RMM-DIIS:  cpu time      2.5961: real time      2.6187
    ORTHCH:  cpu time      0.1396: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.6232: real time      4.6710

 eigenvalue-minimisations  :  2517
 total energy-change (2. order) :-0.1888771E-03  (-0.1787539E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712920 magnetization       0.0003175

  free energy =  -0.182336778366E+04  energy without entropy=  -0.182336778366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.001
 
    CHARGE:  cpu time      0.1431: real time      0.1441
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7197: real time      1.7331
    FORCOR:  cpu time      1.1933: real time      1.1988
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778366 eV

  energy  without entropy=    -1823.36778366  energy(sigma->0) =    -1823.36778366
 
 d Force =-0.1313241E-05[-0.142E-05,-0.121E-05]  d Energy = 0.5402326E-05-0.672E-05
 d Force =-0.3570640E-03[-0.358E-03,-0.357E-03]  d Ewald  =-0.3570643E-03 0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004305    0.001915
  FORCE total and by dimension    0.033171    0.003664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.924 BETA=-0.930
    WAVPRE:  cpu time      0.4393: real time      0.5076
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135670.95 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6289: real time      0.6340
     LOOP+:  cpu time     34.9004: real time     35.2684


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1489
    SETDIJ:  cpu time      1.0172: real time      1.0220
     EDDAV:  cpu time      6.3055: real time      6.3708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.6233: real time      7.6960

 eigenvalue-minimisations  :  4074
 total energy-change (2. order) : 0.2678909E-01  (-0.1177796E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6684857 magnetization       0.0036964

  free energy =  -0.182334080569E+04  energy without entropy=  -0.182334080569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1510
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.7715: real time      0.7782
  RMM-DIIS:  cpu time      3.2801: real time      3.3088
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5035: real time      5.5467

 eigenvalue-minimisations  :  3349
 total energy-change (2. order) :-0.2163571E-01  (-0.2163236E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6692800 magnetization       0.0014095

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5831
  0.5831

  free energy =  -0.182336244140E+04  energy without entropy=  -0.182336244140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1620: real time      0.1638
    SETDIJ:  cpu time      1.0143: real time      1.0203
    EDDIAG:  cpu time      0.6519: real time      0.6583
  RMM-DIIS:  cpu time      3.4800: real time      3.5163
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5945: real time      5.6474

 eigenvalue-minimisations  :  3522
 total energy-change (2. order) :-0.4638632E-02  (-0.4288878E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699119 magnetization       0.0003189

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.6241  0.6241

  free energy =  -0.182336708003E+04  energy without entropy=  -0.182336708003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1485
    SETDIJ:  cpu time      1.0143: real time      1.0204
    EDDIAG:  cpu time      0.6373: real time      0.6438
  RMM-DIIS:  cpu time      2.8016: real time      2.8317
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8865: real time      4.9327

 eigenvalue-minimisations  :  2758
 total energy-change (2. order) :-0.5922690E-03  (-0.5315788E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707769 magnetization       0.0001048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  0.9334  0.9334  0.5848

  free energy =  -0.182336767230E+04  energy without entropy=  -0.182336767230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0139: real time      1.0206
    EDDIAG:  cpu time      0.6423: real time      0.6486
  RMM-DIIS:  cpu time      2.4663: real time      2.4916
    ORTHCH:  cpu time      0.1367: real time      0.1379
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4072: real time      4.4482

 eigenvalue-minimisations  :  2353
 total energy-change (2. order) :-0.1159333E-03  (-0.1089594E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707769 magnetization       0.0001048

  free energy =  -0.182336778823E+04  energy without entropy=  -0.182336778823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7249: real time      1.7389
    FORCOR:  cpu time      1.1942: real time      1.2003
    FORHAR:  cpu time      0.0635: real time      0.0638
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778823 eV

  energy  without entropy=    -1823.36778823  energy(sigma->0) =    -1823.36778823
 
 d Force =-0.1313332E-05[-0.141E-05,-0.122E-05]  d Energy = 0.4571666E-05-0.588E-05
 d Force =-0.3635555E-03[-0.364E-03,-0.363E-03]  d Ewald  =-0.3635553E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004436    0.001983
  FORCE total and by dimension    0.034346    0.003660
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.921 BETA=-0.925
    WAVPRE:  cpu time     12.6402: real time     13.1241
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135671.14 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6365: real time      0.6417
     LOOP+:  cpu time     45.7265: real time     46.5150


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0211: real time      1.0267
     EDDAV:  cpu time      5.1970: real time      5.2394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1524: real time      0.1533
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5210: real time      6.5716

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.5418311E-02  (-0.1072357E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6719532 magnetization       0.0008226

  free energy =  -0.182336225399E+04  energy without entropy=  -0.182336225399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1894: real time      0.1908
    SETDIJ:  cpu time      1.0152: real time      1.0203
    EDDIAG:  cpu time      0.6556: real time      0.6619
  RMM-DIIS:  cpu time      3.0874: real time      3.1156
    ORTHCH:  cpu time      0.1396: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2377: real time      5.2807

 eigenvalue-minimisations  :  3122
 total energy-change (2. order) :-0.4474568E-02  (-0.4473469E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712912 magnetization       0.0004598

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  0.6543

  free energy =  -0.182336672856E+04  energy without entropy=  -0.182336672856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0140: real time      1.0192
    EDDIAG:  cpu time      0.6404: real time      0.6458
  RMM-DIIS:  cpu time      3.0401: real time      3.0660
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1280: real time      5.1677

 eigenvalue-minimisations  :  2958
 total energy-change (2. order) :-0.9215928E-03  (-0.8581890E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712972 magnetization       0.0002272

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7261
  0.7261  0.7261

  free energy =  -0.182336765015E+04  energy without entropy=  -0.182336765015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6401: real time      0.6457
  RMM-DIIS:  cpu time      2.4894: real time      2.5105
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4301: real time      4.4641

 eigenvalue-minimisations  :  2333
 total energy-change (2. order) :-0.1344720E-03  (-0.1202396E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712972 magnetization       0.0002272

  free energy =  -0.182336778462E+04  energy without entropy=  -0.182336778462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
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   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
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   81        0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
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   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
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  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
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  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
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  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
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  135        0.000  -0.000   0.000  -0.000
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  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000  -0.000   0.000
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  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
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  150       -0.000  -0.000   0.000  -0.000
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  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
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  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
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  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
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  196        0.000   0.000   0.000   0.000
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  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1537
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7677: real time      1.7808
    FORCOR:  cpu time      1.1923: real time      1.1989
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778462 eV

  energy  without entropy=    -1823.36778462  energy(sigma->0) =    -1823.36778462
 
 d Force =-0.1274250E-05[-0.134E-05,-0.121E-05]  d Energy =-0.3611538E-05 0.234E-05
 d Force =-0.3640928E-03[-0.365E-03,-0.364E-03]  d Ewald  =-0.3640924E-03-0.466E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004588    0.002006
  FORCE total and by dimension    0.034738    0.003695
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.970
    WAVPRE:  cpu time      0.4264: real time      0.5234
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135671.01 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6314: real time      0.6367
     LOOP+:  cpu time     26.8516: real time     27.1714


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0175: real time      1.0227
     EDDAV:  cpu time      5.0989: real time      5.1395
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1534: real time      0.1544
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4233: real time      6.4717

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) : 0.6659165E-02  (-0.2103924E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6723748 magnetization       0.0003553

  free energy =  -0.182336099099E+04  energy without entropy=  -0.182336099099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0498: real time      1.0555
    EDDIAG:  cpu time      0.6873: real time      0.6930
  RMM-DIIS:  cpu time      3.0919: real time      3.1187
    ORTHCH:  cpu time      0.1359: real time      0.1370
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1494
    MIXING:  cpu time      0.0035: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.2647: real time      5.3063

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.5230165E-02  (-0.5231280E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710602 magnetization       0.0005630

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5664
  0.5664

  free energy =  -0.182336622115E+04  energy without entropy=  -0.182336622115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0153: real time      1.0204
    EDDIAG:  cpu time      0.6394: real time      0.6450
  RMM-DIIS:  cpu time      3.0582: real time      3.0889
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1489: real time      0.1501
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1489: real time      5.1938

 eigenvalue-minimisations  :  2943
 total energy-change (2. order) :-0.1420926E-02  (-0.1328818E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705681 magnetization       0.0002774

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5504
  0.5504  0.5504

  free energy =  -0.182336764208E+04  energy without entropy=  -0.182336764208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6357: real time      0.6413
  RMM-DIIS:  cpu time      2.4481: real time      2.4726
    ORTHCH:  cpu time      0.5676: real time      1.2958
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.8129: real time      5.5776

 eigenvalue-minimisations  :  2227
 total energy-change (2. order) :-0.1429317E-03  (-0.1254487E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705681 magnetization       0.0002774

  free energy =  -0.182336778501E+04  energy without entropy=  -0.182336778501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1590: real time      0.1601
    FORLOC:  cpu time      0.0515: real time      0.0517
    FORNL :  cpu time      1.7645: real time      1.7810
    FORCOR:  cpu time      1.2127: real time      1.2198
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778501 eV

  energy  without entropy=    -1823.36778501  energy(sigma->0) =    -1823.36778501
 
 d Force =-0.1189135E-05[-0.124E-05,-0.114E-05]  d Energy = 0.3856330E-06-0.157E-05
 d Force =-0.3588160E-03[-0.359E-03,-0.358E-03]  d Ewald  =-0.3588159E-03-0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004614    0.002012
  FORCE total and by dimension    0.034851    0.003771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.920 BETA=-0.923
    WAVPRE:  cpu time      0.4269: real time      0.5003
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135670.32 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6332: real time      0.6385
     LOOP+:  cpu time     27.2219: real time     28.2446


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1479
    SETDIJ:  cpu time      1.0174: real time      1.0225
     EDDAV:  cpu time      5.9235: real time      5.9714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      7.2373: real time      7.2929

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.2191408E-01  (-0.7276680E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6686172 magnetization      -0.0024074

  free energy =  -0.182334572799E+04  energy without entropy=  -0.182334572799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1652: real time      0.1697
    SETDIJ:  cpu time      1.0160: real time      1.0209
    EDDIAG:  cpu time      0.6468: real time      0.6522
  RMM-DIIS:  cpu time      3.1404: real time      3.1730
    ORTHCH:  cpu time      0.1377: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2562: real time      5.3056

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1672472E-01  (-0.1672560E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699445 magnetization      -0.0010507

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5134
  0.5134

  free energy =  -0.182336245272E+04  energy without entropy=  -0.182336245272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1744: real time      0.1758
    SETDIJ:  cpu time      1.0156: real time      1.0203
    EDDIAG:  cpu time      0.6353: real time      0.6408
  RMM-DIIS:  cpu time      3.4292: real time      3.4592
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5418: real time      5.5852

 eigenvalue-minimisations  :  3418
 total energy-change (2. order) :-0.4706175E-02  (-0.4445112E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704787 magnetization      -0.0002309

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5348
  0.5348  0.5348

  free energy =  -0.182336715889E+04  energy without entropy=  -0.182336715889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      2.7128: real time      2.7795
    ORTHCH:  cpu time      0.2094: real time      0.2109
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1484: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8767: real time      4.9573

 eigenvalue-minimisations  :  2551
 total energy-change (2. order) :-0.5482807E-03  (-0.4946144E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709490 magnetization      -0.0001075

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6976  0.6976  0.4584

  free energy =  -0.182336770717E+04  energy without entropy=  -0.182336770717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1481
    SETDIJ:  cpu time      1.0150: real time      1.0197
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      2.5256: real time      2.5491
    ORTHCH:  cpu time      0.1625: real time      0.1658
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4886: real time      4.5268

 eigenvalue-minimisations  :  2174
 total energy-change (2. order) :-0.8837313E-04  (-0.8331064E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709490 magnetization      -0.0001075

  free energy =  -0.182336779555E+04  energy without entropy=  -0.182336779555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1434
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7208: real time      1.7340
    FORCOR:  cpu time      1.1927: real time      1.1984
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0030: real time      0.0031
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779555 eV

  energy  without entropy=    -1823.36779555  energy(sigma->0) =    -1823.36779555
 
 d Force =-0.1087224E-05[-0.113E-05,-0.104E-05]  d Energy = 0.1053901E-04-0.116E-04
 d Force =-0.3501509E-03[-0.351E-03,-0.350E-03]  d Ewald  =-0.3501507E-03-0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004721    0.002026
  FORCE total and by dimension    0.035083    0.003800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.979
    WAVPRE:  cpu time      0.4537: real time      0.5087
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135668.61 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6679: real time      0.6731
     LOOP+:  cpu time     32.9507: real time     33.3178


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1537: real time      0.1552
    SETDIJ:  cpu time      1.0357: real time      1.0406
     EDDAV:  cpu time      5.2645: real time      5.3169
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6037: real time      6.6634

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.3752216E-02  (-0.3622609E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6720646 magnetization      -0.0011183

  free energy =  -0.182336395496E+04  energy without entropy=  -0.182336395496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0148: real time      1.0195
    EDDIAG:  cpu time      0.6512: real time      0.6569
  RMM-DIIS:  cpu time      3.1077: real time      3.1339
    ORTHCH:  cpu time      0.1405: real time      0.1419
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2134: real time      5.2535

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.2936549E-02  (-0.2934769E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716100 magnetization      -0.0003656

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.182336689151E+04  energy without entropy=  -0.182336689151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6500: real time      0.6554
  RMM-DIIS:  cpu time      3.0566: real time      3.0827
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1544: real time      5.1939

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) :-0.7834329E-03  (-0.7131678E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713928 magnetization      -0.0001054

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674  0.6674

  free energy =  -0.182336767494E+04  energy without entropy=  -0.182336767494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0128: real time      1.0205
    EDDIAG:  cpu time      0.6501: real time      0.6556
  RMM-DIIS:  cpu time      2.3878: real time      2.4127
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3379: real time      4.3783

 eigenvalue-minimisations  :  2217
 total energy-change (2. order) :-0.1102161E-03  (-0.9600481E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713928 magnetization      -0.0001054

  free energy =  -0.182336778516E+04  energy without entropy=  -0.182336778516E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7255: real time      1.7391
    FORCOR:  cpu time      1.1917: real time      1.1980
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778516 eV

  energy  without entropy=    -1823.36778516  energy(sigma->0) =    -1823.36778516
 
 d Force =-0.9973962E-06[-0.106E-05,-0.930E-06]  d Energy =-0.1039119E-04 0.939E-05
 d Force =-0.3394398E-03[-0.340E-03,-0.339E-03]  d Ewald  =-0.3394406E-03 0.815E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004817    0.002033
  FORCE total and by dimension    0.035217    0.003826
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.949
    WAVPRE:  cpu time      0.4379: real time      0.4935
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135667.52 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6306: real time      0.6359
     LOOP+:  cpu time     26.8119: real time     27.0931


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1518
    SETDIJ:  cpu time      1.0160: real time      1.0212
     EDDAV:  cpu time      7.2347: real time      7.2922
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.5507: real time      8.6160

 eigenvalue-minimisations  :  4866
 total energy-change (2. order) : 0.5622422E-01  (-0.6630241E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6652410 magnetization      -0.0076613

  free energy =  -0.182331145072E+04  energy without entropy=  -0.182331145072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1538: real time      0.1703
    SETDIJ:  cpu time      1.0198: real time      1.0278
    EDDIAG:  cpu time      0.6507: real time      0.6561
  RMM-DIIS:  cpu time      3.2419: real time      3.2710
    ORTHCH:  cpu time      0.1368: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3520: real time      5.4132

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.4586501E-01  (-0.4586825E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6688667 magnetization      -0.0029960

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5008
  0.5008

  free energy =  -0.182335731572E+04  energy without entropy=  -0.182335731572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1773: real time      0.1785
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6409: real time      0.6463
  RMM-DIIS:  cpu time      3.4725: real time      3.5027
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5912: real time      5.6351

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) :-0.9032492E-02  (-0.8314627E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703453 magnetization      -0.0007758

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5492
  0.5492  0.5492

  free energy =  -0.182336634821E+04  energy without entropy=  -0.182336634821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6384: real time      0.6440
  RMM-DIIS:  cpu time      2.9046: real time      2.9306
    ORTHCH:  cpu time      0.1386: real time      0.1398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1467: real time      0.1475
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9939: real time      5.0338

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1304462E-02  (-0.1222209E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710575 magnetization      -0.0002199

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6932  0.6932  0.4567

  free energy =  -0.182336765268E+04  energy without entropy=  -0.182336765268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.7015: real time      0.7071
  RMM-DIIS:  cpu time      2.5214: real time      2.5436
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5237: real time      4.5589

 eigenvalue-minimisations  :  2363
 total energy-change (2. order) :-0.1314646E-03  (-0.1259951E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710575 magnetization      -0.0002199

  free energy =  -0.182336778414E+04  energy without entropy=  -0.182336778414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.001
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7188: real time      1.7320
    FORCOR:  cpu time      1.1929: real time      1.1989
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778414 eV

  energy  without entropy=    -1823.36778414  energy(sigma->0) =    -1823.36778414
 
 d Force =-0.9189872E-06[-0.977E-06,-0.861E-06]  d Energy =-0.1015585E-05 0.966E-07
 d Force =-0.3233388E-03[-0.324E-03,-0.323E-03]  d Ewald  =-0.3233386E-03-0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004838    0.002047
  FORCE total and by dimension    0.035456    0.003881
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.973
    WAVPRE:  cpu time      0.4377: real time      0.4938
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135667.17 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6304: real time      0.6357
     LOOP+:  cpu time     34.5050: real time     34.8539


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1487
    SETDIJ:  cpu time      1.0183: real time      1.0235
     EDDAV:  cpu time      5.2660: real time      5.3096
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1497: real time      0.1507
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.5860: real time      6.6372

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.5989532E-02  (-0.1637301E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713479 magnetization      -0.0003499

  free energy =  -0.182336166314E+04  energy without entropy=  -0.182336166314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0134: real time      1.0189
    EDDIAG:  cpu time      0.6484: real time      0.6539
  RMM-DIIS:  cpu time      3.1810: real time      3.2090
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2780: real time      5.3202

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) :-0.4778571E-02  (-0.4775366E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709036 magnetization       0.0002145

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444

  free energy =  -0.182336644172E+04  energy without entropy=  -0.182336644172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0152: real time      1.0202
    EDDIAG:  cpu time      0.6390: real time      0.6445
  RMM-DIIS:  cpu time      3.8053: real time      3.8381
    ORTHCH:  cpu time      0.2433: real time      0.2448
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.0008: real time      6.0477

 eigenvalue-minimisations  :  3153
 total energy-change (2. order) :-0.1201483E-02  (-0.1138480E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708518 magnetization       0.0001518

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6974
  0.6974  0.6974

  free energy =  -0.182336764320E+04  energy without entropy=  -0.182336764320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6375: real time      0.6429
  RMM-DIIS:  cpu time      2.6119: real time      2.6335
    ORTHCH:  cpu time      0.1374: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5492: real time      4.5839

 eigenvalue-minimisations  :  2290
 total energy-change (2. order) :-0.1335980E-03  (-0.1218811E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708518 magnetization       0.0001518

  free energy =  -0.182336777680E+04  energy without entropy=  -0.182336777680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000   0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7284: real time      1.7418
    FORCOR:  cpu time      1.1944: real time      1.2005
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777680 eV

  energy  without entropy=    -1823.36777680  energy(sigma->0) =    -1823.36777680
 
 d Force =-0.8208801E-06[-0.873E-06,-0.768E-06]  d Energy =-0.7344664E-05 0.652E-05
 d Force =-0.3040902E-03[-0.305E-03,-0.303E-03]  d Ewald  =-0.3040900E-03-0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2162


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004825    0.002050
  FORCE total and by dimension    0.035499    0.003956
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367777  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.937
    WAVPRE:  cpu time      0.4547: real time      0.5063
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135666.61 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6743: real time      0.6797
     LOOP+:  cpu time     27.9814: real time     28.2622


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1648: real time      0.1664
    SETDIJ:  cpu time      1.0186: real time      1.0238
     EDDAV:  cpu time      5.2107: real time      5.2550
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.5467: real time      6.5986

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.6246680E-02  (-0.8786155E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6727406 magnetization       0.0004170

  free energy =  -0.182336139652E+04  energy without entropy=  -0.182336139652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1860
    SETDIJ:  cpu time      1.0163: real time      1.0213
    EDDIAG:  cpu time      0.6500: real time      0.6555
  RMM-DIIS:  cpu time      3.1537: real time      3.1818
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2542: real time      5.3333

 eigenvalue-minimisations  :  3209
 total energy-change (2. order) :-0.4720071E-02  (-0.4718266E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718120 magnetization       0.0000070

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.182336611659E+04  energy without entropy=  -0.182336611659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1715: real time      0.1728
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6391: real time      0.6447
  RMM-DIIS:  cpu time      3.3542: real time      3.3836
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4666: real time      5.5096

 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.1539495E-02  (-0.1500284E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710850 magnetization       0.0000036

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243  0.6243

  free energy =  -0.182336765608E+04  energy without entropy=  -0.182336765608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.7164: real time      0.7303
  RMM-DIIS:  cpu time      2.4963: real time      2.5179
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5136: real time      4.5563

 eigenvalue-minimisations  :  2383
 total energy-change (2. order) :-0.1228031E-03  (-0.1165952E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710850 magnetization       0.0000036

  free energy =  -0.182336777889E+04  energy without entropy=  -0.182336777889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1424
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7925: real time      1.8061
    FORCOR:  cpu time      1.1939: real time      1.2006
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777889 eV

  energy  without entropy=    -1823.36777889  energy(sigma->0) =    -1823.36777889
 
 d Force =-0.7374031E-06[-0.806E-06,-0.669E-06]  d Energy = 0.2090674E-05-0.283E-05
 d Force =-0.2818616E-03[-0.283E-03,-0.281E-03]  d Ewald  =-0.2818618E-03 0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004878    0.002056
  FORCE total and by dimension    0.035616    0.004019
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367779  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.960
    WAVPRE:  cpu time      0.4388: real time      0.4923
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135665.67 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6304: real time      0.6356
     LOOP+:  cpu time     27.3510: real time     27.6714


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1483
    SETDIJ:  cpu time      1.0195: real time      1.0245
     EDDAV:  cpu time      6.5328: real time      6.5870
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.8480: real time      7.9097

 eigenvalue-minimisations  :  4242
 total energy-change (2. order) : 0.2682768E-01  (-0.8107353E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702463 magnetization      -0.0004430

  free energy =  -0.182334082841E+04  energy without entropy=  -0.182334082841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1863
    SETDIJ:  cpu time      1.0473: real time      1.0536
    EDDIAG:  cpu time      0.6534: real time      0.6589
  RMM-DIIS:  cpu time      3.2238: real time      3.2518
    ORTHCH:  cpu time      0.1366: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3647: real time      5.4392

 eigenvalue-minimisations  :  3285
 total energy-change (2. order) :-0.2038556E-01  (-0.2038742E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698062 magnetization      -0.0001015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5236
  0.5236

  free energy =  -0.182336121396E+04  energy without entropy=  -0.182336121396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0145: real time      1.0198
    EDDIAG:  cpu time      0.6425: real time      0.6481
  RMM-DIIS:  cpu time      3.4217: real time      3.4523
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5116: real time      5.5562

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.5863413E-02  (-0.5654867E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694441 magnetization      -0.0000292

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5232
  0.5232  0.5232

  free energy =  -0.182336707738E+04  energy without entropy=  -0.182336707738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6448: real time      0.6501
  RMM-DIIS:  cpu time      2.8574: real time      2.8828
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1487: real time      0.1498
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.9537: real time      4.9930

 eigenvalue-minimisations  :  2798
 total energy-change (2. order) :-0.6147919E-03  (-0.5858871E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701789 magnetization      -0.0000004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6748  0.6748  0.4628

  free energy =  -0.182336769217E+04  energy without entropy=  -0.182336769217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0145: real time      1.0199
    EDDIAG:  cpu time      0.7040: real time      0.7097
  RMM-DIIS:  cpu time      2.5098: real time      2.5319
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5142: real time      4.5498

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.9898732E-04  (-0.9682951E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701789 magnetization      -0.0000004

  free energy =  -0.182336779116E+04  energy without entropy=  -0.182336779116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7193: real time      1.7331
    FORCOR:  cpu time      1.1929: real time      1.1991
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779116 eV

  energy  without entropy=    -1823.36779116  energy(sigma->0) =    -1823.36779116
 
 d Force =-0.6505786E-06[-0.701E-06,-0.600E-06]  d Energy = 0.1226989E-04-0.129E-04
 d Force =-0.2543671E-03[-0.255E-03,-0.254E-03]  d Ewald  =-0.2543670E-03-0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004875    0.002063
  FORCE total and by dimension    0.035735    0.004076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.99E-06

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.981
    WAVPRE:  cpu time      0.4387: real time      0.4906
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135664.61 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6325: real time      0.6375
     LOOP+:  cpu time     33.6897: real time     34.0533


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1473
    SETDIJ:  cpu time      1.0162: real time      1.0212
     EDDAV:  cpu time      5.2054: real time      5.2502
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1499: real time      0.1508
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5230: real time      6.5753

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.2839435E-02  (-0.5641922E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714044 magnetization       0.0005025

  free energy =  -0.182336485273E+04  energy without entropy=  -0.182336485273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1523
    SETDIJ:  cpu time      1.0143: real time      1.0200
    EDDIAG:  cpu time      0.6444: real time      0.6499
  RMM-DIIS:  cpu time      3.1276: real time      3.1541
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1504: real time      0.1514
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2255: real time      5.2699

 eigenvalue-minimisations  :  3189
 total energy-change (2. order) :-0.2138332E-02  (-0.2136982E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712135 magnetization       0.0002553

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.6453

  free energy =  -0.182336699107E+04  energy without entropy=  -0.182336699107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1786: real time      0.1798
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6377: real time      0.6434
  RMM-DIIS:  cpu time      3.1918: real time      3.2193
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3103: real time      5.3518

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) :-0.7617965E-03  (-0.7512134E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711908 magnetization       0.0000892

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542  0.6542

  free energy =  -0.182336775286E+04  energy without entropy=  -0.182336775286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0049: real time      1.0501
    EDDIAG:  cpu time      0.6350: real time      0.6404
  RMM-DIIS:  cpu time      2.3219: real time      2.3412
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2484: real time      4.3206

 eigenvalue-minimisations  :  2126
 total energy-change (2. order) :-0.4705310E-04  (-0.4628975E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711908 magnetization       0.0000892

  free energy =  -0.182336779992E+04  energy without entropy=  -0.182336779992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1550: real time      0.1559
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7752: real time      1.7901
    FORCOR:  cpu time      1.1934: real time      1.1995
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779992 eV

  energy  without entropy=    -1823.36779992  energy(sigma->0) =    -1823.36779992
 
 d Force =-0.5381997E-06[-0.584E-06,-0.492E-06]  d Energy = 0.8759576E-05-0.930E-05
 d Force =-0.2249583E-03[-0.226E-03,-0.224E-03]  d Ewald  =-0.2249585E-03 0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004867    0.002063
  FORCE total and by dimension    0.035738    0.004041
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.97E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.962
    WAVPRE:  cpu time      0.4636: real time      0.4992
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135664.61 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6476: real time      0.6529
     LOOP+:  cpu time     26.9133: real time     27.2254


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1500
    SETDIJ:  cpu time      1.0266: real time      1.0316
     EDDAV:  cpu time      5.2807: real time      5.3246
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1484: real time      0.1493
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6077: real time      6.6592

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.7340296E-02  (-0.3214095E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6725699 magnetization      -0.0007143

  free energy =  -0.182336041257E+04  energy without entropy=  -0.182336041257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1537: real time      0.1921
    SETDIJ:  cpu time      1.0508: real time      1.0588
    EDDIAG:  cpu time      0.6548: real time      0.6605
  RMM-DIIS:  cpu time      3.1859: real time      3.2148
    ORTHCH:  cpu time      0.1374: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3330: real time      5.4159

 eigenvalue-minimisations  :  3249
 total energy-change (2. order) :-0.5960732E-02  (-0.5960134E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713914 magnetization      -0.0001266

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5707
  0.5707

  free energy =  -0.182336637330E+04  energy without entropy=  -0.182336637330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      3.1517: real time      3.1792
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2351: real time      5.2763

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) :-0.1277136E-02  (-0.1164263E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710555 magnetization       0.0000170

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6132
  0.6132  0.6132

  free energy =  -0.182336765044E+04  energy without entropy=  -0.182336765044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      2.4338: real time      2.4537
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.3739: real time      4.4064

 eigenvalue-minimisations  :  2174
 total energy-change (2. order) :-0.1291159E-03  (-0.1076140E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710555 magnetization       0.0000170

  free energy =  -0.182336777955E+04  energy without entropy=  -0.182336777955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1428
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7223: real time      1.7355
    FORCOR:  cpu time      1.2358: real time      1.2420
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777955 eV

  energy  without entropy=    -1823.36777955  energy(sigma->0) =    -1823.36777955
 
 d Force =-0.4511907E-06[-0.526E-06,-0.376E-06]  d Energy =-0.2036484E-04 0.199E-04
 d Force =-0.1939150E-03[-0.195E-03,-0.193E-03]  d Ewald  =-0.1939149E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004861    0.002067
  FORCE total and by dimension    0.035799    0.004177
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367780  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.94E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.967
    WAVPRE:  cpu time     12.5208: real time     12.9959
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135663.98 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6324: real time      0.6374
     LOOP+:  cpu time     39.1741: real time     39.9038


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1514: real time      0.1531
    SETDIJ:  cpu time      1.0264: real time      1.0317
     EDDAV:  cpu time      5.0240: real time      5.0644
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3532: real time      6.4016

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.3620678E-02  (-0.2752781E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716181 magnetization       0.0001791

  free energy =  -0.182336402976E+04  energy without entropy=  -0.182336402976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1953: real time      0.1968
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6486: real time      0.6541
  RMM-DIIS:  cpu time      3.1232: real time      3.1660
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2688: real time      5.3256

 eigenvalue-minimisations  :  3133
 total energy-change (2. order) :-0.2754802E-02  (-0.2754114E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712568 magnetization       0.0003239

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5617
  0.5617

  free energy =  -0.182336678456E+04  energy without entropy=  -0.182336678456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      3.1614: real time      3.1885
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2472: real time      5.2881

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.9237781E-03  (-0.8995883E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709558 magnetization       0.0001421

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5617
  0.5617  0.5617

  free energy =  -0.182336770834E+04  energy without entropy=  -0.182336770834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1510
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      2.3911: real time      2.4119
    ORTHCH:  cpu time      0.1406: real time      0.1416
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      4.3409: real time      4.3746

 eigenvalue-minimisations  :  2227
 total energy-change (2. order) :-0.8228987E-04  (-0.7852933E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709558 magnetization       0.0001421

  free energy =  -0.182336779063E+04  energy without entropy=  -0.182336779063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1473: real time      0.1482
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7169: real time      1.7301
    FORCOR:  cpu time      1.1919: real time      1.1982
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779063 eV

  energy  without entropy=    -1823.36779063  energy(sigma->0) =    -1823.36779063
 
 d Force =-0.3580713E-06[-0.401E-06,-0.315E-06]  d Energy = 0.1107591E-04-0.114E-04
 d Force =-0.1588708E-03[-0.160E-03,-0.158E-03]  d Ewald  =-0.1588710E-03 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2167


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004814    0.002066
  FORCE total and by dimension    0.035778    0.004129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.91E-06

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
    WAVPRE:  cpu time      0.4350: real time      0.4902
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135664.11 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6606: real time      0.6659
     LOOP+:  cpu time     26.7360: real time     27.0469


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1613
    SETDIJ:  cpu time      1.0199: real time      1.0250
     EDDAV:  cpu time      5.0252: real time      5.0667
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1504: real time      0.1513
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3576: real time      6.4101

 eigenvalue-minimisations  :  3042
 total energy-change (2. order) : 0.3557589E-02  (-0.2516172E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714233 magnetization      -0.0004229

  free energy =  -0.182336415075E+04  energy without entropy=  -0.182336415075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6531: real time      0.6588
  RMM-DIIS:  cpu time      3.0745: real time      3.1007
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1759: real time      5.2163

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) :-0.2798424E-02  (-0.2798149E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715341 magnetization      -0.0000863

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  0.5915

  free energy =  -0.182336694917E+04  energy without entropy=  -0.182336694917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0147: real time      1.0199
    EDDIAG:  cpu time      1.8938: real time      1.9072
  RMM-DIIS:  cpu time      3.1844: real time      3.2179
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1708: real time      0.1718
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.5525: real time      6.6081

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.7504066E-03  (-0.6974292E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713751 magnetization      -0.0000012

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5782
  0.5782  0.5782

  free energy =  -0.182336769958E+04  energy without entropy=  -0.182336769958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0145: real time      1.0201
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      2.3699: real time      2.3902
    ORTHCH:  cpu time      0.1394: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3112: real time      4.3448

 eigenvalue-minimisations  :  2228
 total energy-change (2. order) :-0.8928460E-04  (-0.7758533E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713751 magnetization      -0.0000012

  free energy =  -0.182336778886E+04  energy without entropy=  -0.182336778886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.8016: real time      1.8321
    FORCOR:  cpu time      1.1871: real time      1.2072
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778886 eV

  energy  without entropy=    -1823.36778886  energy(sigma->0) =    -1823.36778886
 
 d Force =-0.2432870E-06[-0.298E-06,-0.189E-06]  d Energy =-0.1763663E-05 0.152E-05
 d Force =-0.1229244E-03[-0.124E-03,-0.122E-03]  d Ewald  =-0.1229241E-03-0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004784    0.002064
  FORCE total and by dimension    0.035743    0.004143
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
    WAVPRE:  cpu time      0.4339: real time      0.4870
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135663.72 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6316: real time      0.6367
     LOOP+:  cpu time     27.9679: real time     28.2832


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1475
    SETDIJ:  cpu time      1.0167: real time      1.0218
     EDDAV:  cpu time      6.0404: real time      6.0901
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      7.3554: real time      7.4127

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.1510486E-01  (-0.4555239E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710417 magnetization       0.0013470

  free energy =  -0.182335259472E+04  energy without entropy=  -0.182335259472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1690
    SETDIJ:  cpu time      1.0155: real time      1.0201
    EDDIAG:  cpu time      0.6472: real time      0.6527
  RMM-DIIS:  cpu time      3.0808: real time      3.1071
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1795: real time      5.2367

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1197630E-01  (-0.1197609E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709460 magnetization       0.0000778

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5071
  0.5071

  free energy =  -0.182336457102E+04  energy without entropy=  -0.182336457102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1705: real time      0.1722
    SETDIJ:  cpu time      1.0137: real time      1.0182
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      2.9679: real time      2.9944
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1469
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0801: real time      5.1201

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) :-0.2870908E-02  (-0.2676673E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707681 magnetization      -0.0001980

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5623
  0.5623  0.5623

  free energy =  -0.182336744193E+04  energy without entropy=  -0.182336744193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.7818: real time      0.7877
  RMM-DIIS:  cpu time      2.5041: real time      2.5256
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7336: real time      4.7688

 eigenvalue-minimisations  :  2369
 total energy-change (2. order) :-0.3239387E-03  (-0.3005521E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710576 magnetization      -0.0001245

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.7171  0.7171  0.4776

  free energy =  -0.182336776586E+04  energy without entropy=  -0.182336776586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6430: real time      0.6485
  RMM-DIIS:  cpu time      2.2423: real time      2.2611
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1841: real time      4.2153

 eigenvalue-minimisations  :  1971
 total energy-change (2. order) :-0.3913646E-04  (-0.3778552E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710576 magnetization      -0.0001245

  free energy =  -0.182336780500E+04  energy without entropy=  -0.182336780500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1418
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7220: real time      1.7351
    FORCOR:  cpu time      1.1941: real time      1.2003
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780500 eV

  energy  without entropy=    -1823.36780500  energy(sigma->0) =    -1823.36780500
 
 d Force =-0.1371949E-06[-0.192E-06,-0.821E-07]  d Energy = 0.1613727E-04-0.163E-04
 d Force =-0.8536526E-04[-0.861E-04,-0.846E-04]  d Ewald  =-0.8536549E-04 0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004705    0.002052
  FORCE total and by dimension    0.035537    0.004183
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
    WAVPRE:  cpu time      0.4419: real time      0.5039
    FEWALD:  cpu time      0.0168: real time      0.0169

 real space projection operators:
  total allocation   :     135663.03 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6590: real time      0.6641
     LOOP+:  cpu time     32.0778: real time     32.4096


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1493
    SETDIJ:  cpu time      1.0174: real time      1.0223
     EDDAV:  cpu time      5.1333: real time      5.1744
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.4526: real time      6.5011

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1483012E-02  (-0.5907350E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715602 magnetization       0.0002629

  free energy =  -0.182336628285E+04  energy without entropy=  -0.182336628285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6566: real time      0.6620
  RMM-DIIS:  cpu time      2.9940: real time      3.0194
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1490: real time      0.1500
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1025: real time      5.1412

 eigenvalue-minimisations  :  2973
 total energy-change (2. order) :-0.1211619E-02  (-0.1210781E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716034 magnetization       0.0000768

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6413
  0.6413

  free energy =  -0.182336749447E+04  energy without entropy=  -0.182336749447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0175: real time      1.0226
    EDDIAG:  cpu time      0.7116: real time      0.7172
  RMM-DIIS:  cpu time      2.7403: real time      2.7643
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9037: real time      4.9415

 eigenvalue-minimisations  :  2653
 total energy-change (2. order) :-0.2684705E-03  (-0.2494838E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715432 magnetization       0.0000435

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082  0.7082

  free energy =  -0.182336776294E+04  energy without entropy=  -0.182336776294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1645: real time      0.1657
    SETDIJ:  cpu time      1.0312: real time      1.0360
    EDDIAG:  cpu time      0.6501: real time      0.6556
  RMM-DIIS:  cpu time      2.2527: real time      2.2725
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2362: real time      4.2685

 eigenvalue-minimisations  :  2038
 total energy-change (2. order) :-0.3979969E-04  (-0.3607033E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715432 magnetization       0.0000435

  free energy =  -0.182336780274E+04  energy without entropy=  -0.182336780274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7342: real time      1.7473
    FORCOR:  cpu time      1.1927: real time      1.1989
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780274 eV

  energy  without entropy=    -1823.36780274  energy(sigma->0) =    -1823.36780274
 
 d Force =-0.4762347E-07[-0.118E-06, 0.232E-07]  d Energy =-0.2259432E-05 0.221E-05
 d Force =-0.4698960E-04[-0.477E-04,-0.462E-04]  d Ewald  =-0.4698960E-04 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004614    0.002042
  FORCE total and by dimension    0.035375    0.004199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.84E-06

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.4381: real time      0.4941
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135660.34 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6341: real time      0.6393
     LOOP+:  cpu time     26.2078: real time     26.4649


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0175: real time      1.0221
     EDDAV:  cpu time      5.1137: real time      5.1545
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4303: real time      6.4782

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.1570633E-02  (-0.1235557E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6718973 magnetization      -0.0003738

  free energy =  -0.182336619231E+04  energy without entropy=  -0.182336619231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.6533: real time      0.6590
  RMM-DIIS:  cpu time      2.8772: real time      2.9022
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1464
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9792: real time      5.0178

 eigenvalue-minimisations  :  2874
 total energy-change (2. order) :-0.1295953E-02  (-0.1295108E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716081 magnetization      -0.0001626

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389

  free energy =  -0.182336748826E+04  energy without entropy=  -0.182336748826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1711
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6454: real time      0.6509
  RMM-DIIS:  cpu time      2.6092: real time      2.6322
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1629: real time      0.1643
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time      4.7418: real time      4.8003

 eigenvalue-minimisations  :  2492
 total energy-change (2. order) :-0.2751365E-03  (-0.2494786E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714475 magnetization      -0.0000770

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868  0.6868

  free energy =  -0.182336776340E+04  energy without entropy=  -0.182336776340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2231: real time      0.2245
    SETDIJ:  cpu time      1.0217: real time      1.0277
    EDDIAG:  cpu time      0.6426: real time      0.6483
  RMM-DIIS:  cpu time      2.2103: real time      2.2288
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2366: real time      4.2693

 eigenvalue-minimisations  :  1938
 total energy-change (2. order) :-0.4002209E-04  (-0.3438982E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714475 magnetization      -0.0000770

  free energy =  -0.182336780342E+04  energy without entropy=  -0.182336780342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1885: real time      0.1896
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7229: real time      1.7362
    FORCOR:  cpu time      1.1891: real time      1.1992
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780342 eV

  energy  without entropy=    -1823.36780342  energy(sigma->0) =    -1823.36780342
 
 d Force = 0.1401807E-07[-0.716E-07, 0.997E-07]  d Energy = 0.6782866E-06-0.664E-06
 d Force =-0.7245494E-05[-0.799E-05,-0.650E-05]  d Ewald  =-0.7245435E-05-0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004556    0.002031
  FORCE total and by dimension    0.035184    0.004184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.4393: real time      0.4942
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135658.95 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6439: real time      0.6491
     LOOP+:  cpu time     25.9412: real time     26.2319


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0175: real time      1.0226
     EDDAV:  cpu time      5.2362: real time      5.2787
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1824: real time      0.1855
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      6.5886: real time      6.6409

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.3930295E-02  (-0.1717079E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711489 magnetization      -0.0009893

  free energy =  -0.182336383310E+04  energy without entropy=  -0.182336383310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1709: real time      0.1728
    SETDIJ:  cpu time      1.0170: real time      1.0222
    EDDIAG:  cpu time      0.6465: real time      0.6520
  RMM-DIIS:  cpu time      3.0153: real time      3.0408
    ORTHCH:  cpu time      0.1427: real time      0.1439
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1412: real time      5.1813

 eigenvalue-minimisations  :  3029
 total energy-change (2. order) :-0.3135763E-02  (-0.3135598E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712602 magnetization      -0.0003213

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5448
  0.5448

  free energy =  -0.182336696887E+04  energy without entropy=  -0.182336696887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1602: real time      0.1624
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6411: real time      0.6472
  RMM-DIIS:  cpu time      2.9323: real time      2.9577
    ORTHCH:  cpu time      0.1402: real time      0.1413
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0376: real time      5.0783

 eigenvalue-minimisations  :  2785
 total energy-change (2. order) :-0.7337188E-03  (-0.6862305E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712365 magnetization      -0.0001148

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5627
  0.5627  0.5627

  free energy =  -0.182336770259E+04  energy without entropy=  -0.182336770259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      0.8933: real time      1.0189
    EDDIAG:  cpu time      0.6387: real time      0.6441
  RMM-DIIS:  cpu time      2.3980: real time      2.4220
    ORTHCH:  cpu time      0.2443: real time      0.2456
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3229: real time      4.4805

 eigenvalue-minimisations  :  2068
 total energy-change (2. order) :-0.8679553E-04  (-0.7757208E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712365 magnetization      -0.0001148

  free energy =  -0.182336778938E+04  energy without entropy=  -0.182336778938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1559: real time      0.1569
    FORLOC:  cpu time      0.0702: real time      0.0704
    FORNL :  cpu time      2.9160: real time      2.9331
    FORCOR:  cpu time      1.9507: real time      1.9595
    FORHAR:  cpu time      0.0632: real time      0.0635
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778938 eV

  energy  without entropy=    -1823.36778938  energy(sigma->0) =    -1823.36778938
 
 d Force = 0.1181178E-06[ 0.869E-07, 0.149E-06]  d Energy =-0.1403887E-04 0.142E-04
 d Force = 0.3233739E-04[ 0.316E-04, 0.331E-04]  d Ewald  = 0.3233740E-04-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2122: real time      1.2188


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004478    0.002012
  FORCE total and by dimension    0.034857    0.004162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.4405: real time      0.5401
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135658.52 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6329: real time      0.6382
     LOOP+:  cpu time     28.5860: real time     29.0272


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1493
    SETDIJ:  cpu time      1.0159: real time      1.0210
     EDDAV:  cpu time      5.0470: real time      5.0882
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1525: real time      0.1535
    MIXING:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      6.3699: real time      6.4186

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) : 0.6281759E-02  (-0.7473290E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706831 magnetization      -0.0010855

  free energy =  -0.182336142083E+04  energy without entropy=  -0.182336142083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0174: real time      1.0227
    EDDIAG:  cpu time      0.6835: real time      0.6894
  RMM-DIIS:  cpu time      2.9948: real time      3.0207
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1474: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1323: real time      5.1726

 eigenvalue-minimisations  :  3031
 total energy-change (2. order) :-0.5020046E-02  (-0.5019791E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711318 magnetization      -0.0003948

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5366
  0.5366

  free energy =  -0.182336644087E+04  energy without entropy=  -0.182336644087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6387: real time      0.6444
  RMM-DIIS:  cpu time      2.9033: real time      2.9283
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9896: real time      5.0285

 eigenvalue-minimisations  :  2797
 total energy-change (2. order) :-0.1152760E-02  (-0.1066757E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712232 magnetization      -0.0001859

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975  0.5975

  free energy =  -0.182336759363E+04  energy without entropy=  -0.182336759363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1611
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6420: real time      0.6476
  RMM-DIIS:  cpu time      2.3724: real time      2.3927
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3245: real time      4.3603

 eigenvalue-minimisations  :  2199
 total energy-change (2. order) :-0.1730538E-03  (-0.1534844E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712232 magnetization      -0.0001859

  free energy =  -0.182336776669E+04  energy without entropy=  -0.182336776669E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1941: real time      0.1952
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7300: real time      1.7445
    FORCOR:  cpu time      1.1924: real time      1.1989
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776669 eV

  energy  without entropy=    -1823.36776669  energy(sigma->0) =    -1823.36776669
 
 d Force = 0.2599630E-06[ 0.215E-06, 0.305E-06]  d Energy =-0.2269493E-04 0.230E-04
 d Force = 0.7097777E-04[ 0.703E-04, 0.717E-04]  d Ewald  = 0.7097770E-04 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004386    0.002002
  FORCE total and by dimension    0.034682    0.004149
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367767  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.012
    WAVPRE:  cpu time      0.4440: real time      0.5010
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135658.33 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6313: real time      0.6364
     LOOP+:  cpu time     26.3836: real time     26.6533


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1498
    SETDIJ:  cpu time      1.0170: real time      1.0218
     EDDAV:  cpu time      5.2556: real time      5.2989
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.5713: real time      6.6220

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4263748E-02  (-0.2632547E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715911 magnetization      -0.0002594

  free energy =  -0.182336332988E+04  energy without entropy=  -0.182336332988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1705: real time      0.1718
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6547: real time      0.6603
  RMM-DIIS:  cpu time      2.9666: real time      2.9994
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1493: real time      0.1505
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0951: real time      5.1418

 eigenvalue-minimisations  :  2953
 total energy-change (2. order) :-0.3390939E-02  (-0.3389850E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714749 magnetization       0.0000990

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5990
  0.5990

  free energy =  -0.182336672082E+04  energy without entropy=  -0.182336672082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0141: real time      1.0188
    EDDIAG:  cpu time      0.6376: real time      0.6430
  RMM-DIIS:  cpu time      2.8033: real time      2.8275
    ORTHCH:  cpu time      0.1370: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8890: real time      4.9264

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.9632170E-03  (-0.9483172E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713250 magnetization       0.0000212

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5843
  0.5843  0.5843

  free energy =  -0.182336768404E+04  energy without entropy=  -0.182336768404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1591
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6388: real time      0.6442
  RMM-DIIS:  cpu time      2.3394: real time      2.3674
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.2882: real time      4.3296

 eigenvalue-minimisations  :  2113
 total energy-change (2. order) :-0.1048869E-03  (-0.1030007E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713250 magnetization       0.0000212

  free energy =  -0.182336778893E+04  energy without entropy=  -0.182336778893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7248: real time      1.7389
    FORCOR:  cpu time      1.1930: real time      1.1992
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778893 eV

  energy  without entropy=    -1823.36778893  energy(sigma->0) =    -1823.36778893
 
 d Force = 0.3839205E-06[ 0.334E-06, 0.434E-06]  d Energy = 0.2224103E-04-0.219E-04
 d Force = 0.1090318E-03[ 0.108E-03, 0.110E-03]  d Ewald  = 0.1090320E-03-0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2346: real time      1.2421


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004362    0.001986
  FORCE total and by dimension    0.034397    0.004213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
    WAVPRE:  cpu time      0.4390: real time      0.4936
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135658.39 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6313: real time      0.6365
     LOOP+:  cpu time     26.3706: real time     26.6500


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1524
    SETDIJ:  cpu time      1.0166: real time      1.0217
     EDDAV:  cpu time      5.4767: real time      5.5213
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.7973: real time      6.8498

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) : 0.1342786E-01  (-0.1776887E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717837 magnetization      -0.0003194

  free energy =  -0.182335425618E+04  energy without entropy=  -0.182335425618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.7003: real time      0.7061
  RMM-DIIS:  cpu time      3.1110: real time      3.1378
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2588: real time      5.2995

 eigenvalue-minimisations  :  3139
 total energy-change (2. order) :-0.1065587E-01  (-0.1065473E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710924 magnetization       0.0003114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5328
  0.5328

  free energy =  -0.182336491205E+04  energy without entropy=  -0.182336491205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1520
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6510: real time      0.6565
  RMM-DIIS:  cpu time      3.0528: real time      3.0827
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1558: real time      5.2000

 eigenvalue-minimisations  :  3002
 total energy-change (2. order) :-0.2598357E-02  (-0.2533555E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707203 magnetization       0.0001848

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5501
  0.5501  0.5501

  free energy =  -0.182336751041E+04  energy without entropy=  -0.182336751041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0133: real time      1.0190
    EDDIAG:  cpu time      0.6528: real time      0.6585
  RMM-DIIS:  cpu time      2.4926: real time      2.5134
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.5937: real time      4.6291

 eigenvalue-minimisations  :  2332
 total energy-change (2. order) :-0.2586657E-03  (-0.2535230E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710367 magnetization       0.0001659

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.7228  0.7228  0.5026

  free energy =  -0.182336776907E+04  energy without entropy=  -0.182336776907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0148: real time      1.0202
    EDDIAG:  cpu time      0.6509: real time      0.6564
  RMM-DIIS:  cpu time      2.2467: real time      2.2662
    ORTHCH:  cpu time      0.1364: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1972: real time      4.2299

 eigenvalue-minimisations  :  2003
 total energy-change (2. order) :-0.3827052E-04  (-0.3796877E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710367 magnetization       0.0001659

  free energy =  -0.182336780734E+04  energy without entropy=  -0.182336780734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7455: real time      1.7594
    FORCOR:  cpu time      1.1908: real time      1.1965
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780734 eV

  energy  without entropy=    -1823.36780734  energy(sigma->0) =    -1823.36780734
 
 d Force = 0.4957728E-06[ 0.439E-06, 0.553E-06]  d Energy = 0.1841673E-04-0.179E-04
 d Force = 0.1451987E-03[ 0.145E-03, 0.146E-03]  d Ewald  = 0.1451985E-03 0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004301    0.001962
  FORCE total and by dimension    0.033989    0.004285
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367785 eV

  maximum distance moved by ions :      0.88E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
    WAVPRE:  cpu time      0.4449: real time      0.5066
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135658.33 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6758: real time      0.6810
     LOOP+:  cpu time     31.5864: real time     31.8942


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1584: real time      0.1600
    SETDIJ:  cpu time      1.0428: real time      1.0476
     EDDAV:  cpu time      5.0853: real time      5.1267
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.4349: real time      6.4836

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.4015832E-02  (-0.1859985E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720807 magnetization       0.0001562

  free energy =  -0.182336375324E+04  energy without entropy=  -0.182336375324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1520
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.0139: real time      3.0402
    ORTHCH:  cpu time      0.1371: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1505: real time      0.1517
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1189: real time      5.1590

 eigenvalue-minimisations  :  3076
 total energy-change (2. order) :-0.2932849E-02  (-0.2931839E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714298 magnetization       0.0002241

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5882
  0.5882

  free energy =  -0.182336668609E+04  energy without entropy=  -0.182336668609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1686: real time      0.1698
    SETDIJ:  cpu time      1.0166: real time      1.0220
    EDDIAG:  cpu time      0.6467: real time      0.6521
  RMM-DIIS:  cpu time      3.0741: real time      3.1010
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1931: real time      5.2339

 eigenvalue-minimisations  :  2911
 total energy-change (2. order) :-0.1042506E-02  (-0.1028212E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710512 magnetization       0.0000847

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5600
  0.5600  0.5600

  free energy =  -0.182336772860E+04  energy without entropy=  -0.182336772860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.6389: real time      0.6444
  RMM-DIIS:  cpu time      2.2942: real time      2.3139
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2342: real time      4.2663

 eigenvalue-minimisations  :  2091
 total energy-change (2. order) :-0.6765458E-04  (-0.6554159E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710512 magnetization       0.0000847

  free energy =  -0.182336779625E+04  energy without entropy=  -0.182336779625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1441
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7214: real time      1.7344
    FORCOR:  cpu time      1.1909: real time      1.1974
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779625 eV

  energy  without entropy=    -1823.36779625  energy(sigma->0) =    -1823.36779625
 
 d Force = 0.6151802E-06[ 0.572E-06, 0.658E-06]  d Energy =-0.1109348E-04 0.117E-04
 d Force = 0.1811315E-03[ 0.180E-03, 0.182E-03]  d Ewald  = 0.1811317E-03-0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004291    0.001936
  FORCE total and by dimension    0.033537    0.004288
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.981
    WAVPRE:  cpu time     12.5341: real time     13.0284
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135658.33 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6317: real time      0.6369
     LOOP+:  cpu time     38.5924: real time     39.2858


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0188: real time      1.0240
     EDDAV:  cpu time      5.1426: real time      5.1851
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4614: real time      6.5117

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1666761E-02  (-0.3044659E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723794 magnetization      -0.0005123

  free energy =  -0.182336606183E+04  energy without entropy=  -0.182336606183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0143: real time      1.0195
    EDDIAG:  cpu time      0.6472: real time      0.6527
  RMM-DIIS:  cpu time      3.0633: real time      3.0895
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1586: real time      5.1987

 eigenvalue-minimisations  :  3069
 total energy-change (2. order) :-0.1337030E-02  (-0.1336247E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715588 magnetization      -0.0003316

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123

  free energy =  -0.182336739886E+04  energy without entropy=  -0.182336739886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.8681: real time      2.8931
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1709: real time      0.1726
    MIXING:  cpu time      0.0169: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time      4.9956: real time      5.0352

 eigenvalue-minimisations  :  2750
 total energy-change (2. order) :-0.3761998E-03  (-0.3660390E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712588 magnetization      -0.0001372

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5992
  0.5992  0.5992

  free energy =  -0.182336777506E+04  energy without entropy=  -0.182336777506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2027: real time      0.2196
    SETDIJ:  cpu time      1.0445: real time      1.0492
    EDDIAG:  cpu time      0.6356: real time      0.6409
  RMM-DIIS:  cpu time      2.2372: real time      2.2565
    ORTHCH:  cpu time      0.1832: real time      0.1848
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3042: real time      4.3520

 eigenvalue-minimisations  :  1970
 total energy-change (2. order) :-0.3186288E-04  (-0.3048661E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712588 magnetization      -0.0001372

  free energy =  -0.182336780693E+04  energy without entropy=  -0.182336780693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000   0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1431
    FORLOC:  cpu time      0.0501: real time      0.0504
    FORNL :  cpu time      1.7177: real time      1.7318
    FORCOR:  cpu time      1.1927: real time      1.1984
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780693 eV

  energy  without entropy=    -1823.36780693  energy(sigma->0) =    -1823.36780693
 
 d Force = 0.7187893E-06[ 0.651E-06, 0.787E-06]  d Energy = 0.1067749E-04-0.996E-05
 d Force = 0.2153188E-03[ 0.215E-03, 0.216E-03]  d Ewald  = 0.2153189E-03-0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004302    0.001909
  FORCE total and by dimension    0.033068    0.004300
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.4347: real time      0.4910
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135658.39 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6431: real time      0.6484
     LOOP+:  cpu time     26.4242: real time     26.6960


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1470
    SETDIJ:  cpu time      1.0183: real time      1.0230
     EDDAV:  cpu time      7.2335: real time      7.2929
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.5484: real time      8.6151

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.7008035E-01  (-0.8971988E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6650397 magnetization      -0.0075602

  free energy =  -0.182329769471E+04  energy without entropy=  -0.182329769471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1749: real time      0.1762
    SETDIJ:  cpu time      1.0159: real time      1.0205
    EDDIAG:  cpu time      0.6571: real time      0.6632
  RMM-DIIS:  cpu time      3.2460: real time      3.2747
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3806: real time      5.4232

 eigenvalue-minimisations  :  3323
 total energy-change (2. order) :-0.5913728E-01  (-0.5914029E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691781 magnetization      -0.0019314

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4738
  0.4738

  free energy =  -0.182335683199E+04  energy without entropy=  -0.182335683199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0154: real time      1.0201
    EDDIAG:  cpu time      0.6408: real time      0.6462
  RMM-DIIS:  cpu time      3.2770: real time      3.3061
    ORTHCH:  cpu time      0.1435: real time      0.1446
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3728: real time      5.4153

 eigenvalue-minimisations  :  3325
 total energy-change (2. order) :-0.9134008E-02  (-0.8216880E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700110 magnetization      -0.0002438

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.5845  0.5845

  free energy =  -0.182336596600E+04  energy without entropy=  -0.182336596600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1606
    SETDIJ:  cpu time      1.4602: real time      1.4689
    EDDIAG:  cpu time      1.1029: real time      1.1146
  RMM-DIIS:  cpu time      2.9217: real time      2.9470
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9330: real time      5.9830

 eigenvalue-minimisations  :  2839
 total energy-change (2. order) :-0.1603877E-02  (-0.1527868E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707507 magnetization       0.0000326

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6876  0.6876  0.4441

  free energy =  -0.182336756988E+04  energy without entropy=  -0.182336756988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0153: real time      1.0199
    EDDIAG:  cpu time      0.6390: real time      0.6445
  RMM-DIIS:  cpu time      2.5081: real time      2.5302
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.5943: real time      4.6296

 eigenvalue-minimisations  :  2401
 total energy-change (2. order) :-0.2094078E-03  (-0.2036191E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711342 magnetization       0.0000858

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.8635  0.8635  0.4745  0.4745

  free energy =  -0.182336777929E+04  energy without entropy=  -0.182336777929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1482
    SETDIJ:  cpu time      1.0149: real time      1.0197
    EDDIAG:  cpu time      0.6429: real time      0.6483
  RMM-DIIS:  cpu time      2.1980: real time      2.2171
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.1406: real time      4.1721

 eigenvalue-minimisations  :  1967
 total energy-change (2. order) :-0.2802542E-04  (-0.2596984E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711342 magnetization       0.0000858

  free energy =  -0.182336780731E+04  energy without entropy=  -0.182336780731E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1419
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7249: real time      1.7382
    FORCOR:  cpu time      1.1929: real time      1.1992
    FORHAR:  cpu time      0.0620: real time      0.0622
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780731 eV

  energy  without entropy=    -1823.36780731  energy(sigma->0) =    -1823.36780731
 
 d Force = 0.8167516E-06[ 0.774E-06, 0.860E-06]  d Energy = 0.3841778E-06 0.433E-06
 d Force = 0.2460745E-03[ 0.245E-03, 0.247E-03]  d Ewald  = 0.2460745E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.1980: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004331    0.001882
  FORCE total and by dimension    0.032604    0.004329
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.84E-06

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.978
    WAVPRE:  cpu time      0.4410: real time      0.4936
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135658.39 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6302: real time      0.6353
     LOOP+:  cpu time     39.4628: real time     39.8441


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1502
    SETDIJ:  cpu time      1.0161: real time      1.0212
     EDDAV:  cpu time      8.2927: real time      8.3630
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      9.6131: real time      9.6910

 eigenvalue-minimisations  :  5796
 total energy-change (2. order) : 0.7098098E-01  (-0.4954549E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6614388 magnetization      -0.0053576

  free energy =  -0.182329679831E+04  energy without entropy=  -0.182329679831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1490
    SETDIJ:  cpu time      1.0158: real time      1.0213
    EDDIAG:  cpu time      0.6486: real time      0.6540
  RMM-DIIS:  cpu time      3.4998: real time      3.5355
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.5988: real time      5.6487

 eigenvalue-minimisations  :  3449
 total energy-change (2. order) :-0.5913040E-01  (-0.5912832E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6676935 magnetization      -0.0022677

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5030
  0.5030

  free energy =  -0.182335592871E+04  energy without entropy=  -0.182335592871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1550: real time      0.1602
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6455: real time      0.6510
  RMM-DIIS:  cpu time      3.5484: real time      3.5796
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1967: real time      0.1977
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7009: real time      5.7498

 eigenvalue-minimisations  :  3651
 total energy-change (2. order) :-0.1004070E-01  (-0.9201654E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701754 magnetization      -0.0006391

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5805
  0.5805  0.5805

  free energy =  -0.182336596941E+04  energy without entropy=  -0.182336596941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1550: real time      0.1562
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6417: real time      0.6470
  RMM-DIIS:  cpu time      3.1874: real time      3.2167
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2847: real time      5.3275

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) :-0.1557171E-02  (-0.1469989E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708684 magnetization      -0.0002247

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  0.7703  0.7703  0.4972

  free energy =  -0.182336752658E+04  energy without entropy=  -0.182336752658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1869: real time      0.1908
    SETDIJ:  cpu time      1.0138: real time      1.0191
    EDDIAG:  cpu time      0.6438: real time      0.6493
  RMM-DIIS:  cpu time      2.7308: real time      2.7548
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8629: real time      4.9035

 eigenvalue-minimisations  :  2669
 total energy-change (2. order) :-0.2369224E-03  (-0.2299243E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713215 magnetization      -0.0001161

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8649
  1.1633  1.1633  0.5665  0.5665

  free energy =  -0.182336776350E+04  energy without entropy=  -0.182336776350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1830: real time      0.1844
    SETDIJ:  cpu time      1.0140: real time      1.0192
    EDDIAG:  cpu time      0.6432: real time      0.6489
  RMM-DIIS:  cpu time      2.3378: real time      2.3581
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3160: real time      4.3496

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.4080650E-04  (-0.3792183E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713215 magnetization      -0.0001161

  free energy =  -0.182336780431E+04  energy without entropy=  -0.182336780431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0499: real time      0.0502
    FORNL :  cpu time      1.7208: real time      1.7346
    FORCOR:  cpu time      1.1861: real time      1.1970
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780431 eV

  energy  without entropy=    -1823.36780431  energy(sigma->0) =    -1823.36780431
 
 d Force = 0.9246704E-06[ 0.869E-06, 0.980E-06]  d Energy =-0.3005582E-05 0.393E-05
 d Force = 0.2738906E-03[ 0.273E-03, 0.275E-03]  d Ewald  = 0.2738903E-03 0.306E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004335    0.001850
  FORCE total and by dimension    0.032037    0.004334
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.83E-06

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.972
    WAVPRE:  cpu time      0.6045: real time      0.6769
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135658.33 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6374: real time      0.6425
     LOOP+:  cpu time     41.0389: real time     41.4634


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1485
    SETDIJ:  cpu time      1.0181: real time      1.0232
     EDDAV:  cpu time      5.3952: real time      5.4401
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.7142: real time      6.7669

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.1436808E-01  (-0.1004483E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715258 magnetization       0.0009937

  free energy =  -0.182335339542E+04  energy without entropy=  -0.182335339542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0148: real time      1.0200
    EDDIAG:  cpu time      0.6590: real time      0.6645
  RMM-DIIS:  cpu time      3.3076: real time      3.3360
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4147: real time      5.4569

 eigenvalue-minimisations  :  3285
 total energy-change (2. order) :-0.1094239E-01  (-0.1094308E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708666 magnetization      -0.0000652

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.182336433782E+04  energy without entropy=  -0.182336433782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6396: real time      0.6452
  RMM-DIIS:  cpu time      3.2794: real time      3.3081
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3671: real time      5.4095

 eigenvalue-minimisations  :  3299
 total energy-change (2. order) :-0.3158959E-02  (-0.3068408E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705078 magnetization      -0.0000217

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5830
  0.5830  0.5830

  free energy =  -0.182336749677E+04  energy without entropy=  -0.182336749677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6400: real time      0.6456
  RMM-DIIS:  cpu time      2.5461: real time      2.5678
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6320: real time      4.6676

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2489666E-03  (-0.2363104E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710019 magnetization       0.0000027

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  0.9055  0.9055  0.5746

  free energy =  -0.182336774574E+04  energy without entropy=  -0.182336774574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1522
    SETDIJ:  cpu time      1.0133: real time      1.0185
    EDDIAG:  cpu time      0.6385: real time      0.6440
  RMM-DIIS:  cpu time      2.3652: real time      2.3853
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3056: real time      4.3388

 eigenvalue-minimisations  :  2211
 total energy-change (2. order) :-0.5933683E-04  (-0.5928471E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710019 magnetization       0.0000027

  free energy =  -0.182336780508E+04  energy without entropy=  -0.182336780508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7179: real time      1.7320
    FORCOR:  cpu time      1.1832: real time      1.2017
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780508 eV

  energy  without entropy=    -1823.36780508  energy(sigma->0) =    -1823.36780508
 
 d Force = 0.9864592E-06[ 0.904E-06, 0.107E-05]  d Energy = 0.7721246E-06 0.214E-06
 d Force = 0.2994504E-03[ 0.299E-03, 0.300E-03]  d Ewald  = 0.2994508E-03-0.393E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004286    0.001812
  FORCE total and by dimension    0.031393    0.004285
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.81E-06

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.4385: real time      0.4934
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135658.20 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6305: real time      0.6355
     LOOP+:  cpu time     31.9157: real time     32.2885


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0161: real time      1.0211
     EDDAV:  cpu time      5.1602: real time      5.2039
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1450: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4738: real time      6.5252

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.6505476E-02  (-0.8773498E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709063 magnetization      -0.0008991

  free energy =  -0.182336124027E+04  energy without entropy=  -0.182336124027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1704
    SETDIJ:  cpu time      1.0153: real time      1.0203
    EDDIAG:  cpu time      0.6523: real time      0.6578
  RMM-DIIS:  cpu time      3.0393: real time      3.0656
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1506: real time      5.2062

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.5139144E-02  (-0.5139933E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711452 magnetization      -0.0005413

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  0.5578

  free energy =  -0.182336637941E+04  energy without entropy=  -0.182336637941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0137: real time      1.0209
    EDDIAG:  cpu time      0.6697: real time      0.6753
  RMM-DIIS:  cpu time      3.0544: real time      3.0810
    ORTHCH:  cpu time      0.1405: real time      0.1419
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1736: real time      5.2164

 eigenvalue-minimisations  :  3015
 total energy-change (2. order) :-0.1246442E-02  (-0.1163477E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711564 magnetization      -0.0002971

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5359
  0.5359  0.5359

  free energy =  -0.182336762585E+04  energy without entropy=  -0.182336762585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      2.4496: real time      2.4710
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3888: real time      4.4231

 eigenvalue-minimisations  :  2253
 total energy-change (2. order) :-0.1535656E-03  (-0.1375416E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711564 magnetization      -0.0002971

  free energy =  -0.182336777942E+04  energy without entropy=  -0.182336777942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0502: real time      0.0505
    FORNL :  cpu time      1.7203: real time      1.7341
    FORCOR:  cpu time      1.2905: real time      1.2970
    FORHAR:  cpu time      0.3555: real time      0.3567
    MIXING:  cpu time      0.0034: real time      0.0034
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777942 eV

  energy  without entropy=    -1823.36777942  energy(sigma->0) =    -1823.36777942
 
 d Force = 0.1041003E-05[ 0.984E-06, 0.110E-05]  d Energy =-0.2566135E-04 0.267E-04
 d Force = 0.3228554E-03[ 0.322E-03, 0.323E-03]  d Ewald  = 0.3228550E-03 0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2024: real time      1.2089


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004285    0.001778
  FORCE total and by dimension    0.030793    0.004284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367779  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.81E-06

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.953
    WAVPRE:  cpu time      0.5745: real time      0.6374
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135658.45 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6287: real time      0.6336
     LOOP+:  cpu time     27.2308: real time     27.5241


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1500
    SETDIJ:  cpu time      1.0151: real time      1.0205
     EDDAV:  cpu time      5.7907: real time      5.8344
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.1025: real time      7.1543

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.2169799E-02  (-0.7992314E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713243 magnetization      -0.0002772

  free energy =  -0.182336545605E+04  energy without entropy=  -0.182336545605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6476: real time      0.6530
  RMM-DIIS:  cpu time      3.0037: real time      3.0295
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1461: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1011: real time      5.1407

 eigenvalue-minimisations  :  3017
 total energy-change (2. order) :-0.1797747E-02  (-0.1797732E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712454 magnetization      -0.0001444

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6041

  free energy =  -0.182336725380E+04  energy without entropy=  -0.182336725380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6385: real time      0.6440
  RMM-DIIS:  cpu time      3.0125: real time      3.0424
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1025: real time      5.1462

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.5044842E-03  (-0.4749069E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711787 magnetization      -0.0000896

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6264
  0.6264  0.6264

  free energy =  -0.182336775828E+04  energy without entropy=  -0.182336775828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6344: real time      0.6398
  RMM-DIIS:  cpu time      2.2795: real time      2.2999
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2129: real time      4.2460

 eigenvalue-minimisations  :  2053
 total energy-change (2. order) :-0.4929597E-04  (-0.4333746E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711787 magnetization      -0.0000896

  free energy =  -0.182336780758E+04  energy without entropy=  -0.182336780758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7124: real time      1.7305
    FORCOR:  cpu time      1.1926: real time      1.1987
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780758 eV

  energy  without entropy=    -1823.36780758  energy(sigma->0) =    -1823.36780758
 
 d Force = 0.1106913E-05[ 0.105E-05, 0.117E-05]  d Energy = 0.2816322E-04-0.271E-04
 d Force = 0.3413172E-03[ 0.341E-03, 0.342E-03]  d Ewald  = 0.3413172E-03-0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004248    0.001738
  FORCE total and by dimension    0.030104    0.004248
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.81E-06

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.958
    WAVPRE:  cpu time      0.4422: real time      0.4961
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135658.62 KBytes
  max/ min on nodes  :       7004.48       4276.17

    ORTHCH:  cpu time      0.6300: real time      0.6353
     LOOP+:  cpu time     27.0084: real time     27.2996


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0167: real time      1.0217
     EDDAV:  cpu time      5.4515: real time      5.4962
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1479: real time      0.1489
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7677: real time      6.8200

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.6544921E-02  (-0.7813262E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719802 magnetization      -0.0004279

  free energy =  -0.182336121336E+04  energy without entropy=  -0.182336121336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0146: real time      1.0195
    EDDIAG:  cpu time      0.6527: real time      0.6582
  RMM-DIIS:  cpu time      3.0117: real time      3.0379
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1109: real time      5.1506

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) :-0.5043810E-02  (-0.5043340E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714864 magnetization      -0.0000633

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5636
  0.5636

  free energy =  -0.182336625717E+04  energy without entropy=  -0.182336625717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.2298
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6359: real time      0.6414
  RMM-DIIS:  cpu time      3.0821: real time      3.1088
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1671: real time      5.2878

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.1352279E-02  (-0.1310148E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710878 magnetization       0.0000514

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5594
  0.5594  0.5594

  free energy =  -0.182336760945E+04  energy without entropy=  -0.182336760945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0127: real time      1.0200
    EDDIAG:  cpu time      0.6440: real time      0.6498
  RMM-DIIS:  cpu time      2.4234: real time      2.4443
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3659: real time      4.4022

 eigenvalue-minimisations  :  2247
 total energy-change (2. order) :-0.1803222E-03  (-0.1742506E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710878 magnetization       0.0000514

  free energy =  -0.182336778978E+04  energy without entropy=  -0.182336778978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1436
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7192: real time      1.7329
    FORCOR:  cpu time      1.1919: real time      1.1980
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778978 eV

  energy  without entropy=    -1823.36778978  energy(sigma->0) =    -1823.36778978
 
 d Force = 0.1119172E-05[ 0.102E-05, 0.122E-05]  d Energy =-0.1780480E-04 0.189E-04
 d Force = 0.3571291E-03[ 0.357E-03, 0.358E-03]  d Ewald  = 0.3571292E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004157    0.001703
  FORCE total and by dimension    0.029498    0.004156
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.82E-06

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.4342: real time      0.4922
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135659.48 KBytes
  max/ min on nodes  :       7004.48       4276.17

    ORTHCH:  cpu time      0.6294: real time      0.6347
     LOOP+:  cpu time     26.9012: real time     27.2727


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1510
    SETDIJ:  cpu time      1.0138: real time      1.0222
     EDDAV:  cpu time      6.2722: real time      6.3433
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.5863: real time      7.6683

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.3400731E-01  (-0.4447268E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708150 magnetization      -0.0002924

  free energy =  -0.182333360215E+04  energy without entropy=  -0.182333360215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1726: real time      0.1956
    SETDIJ:  cpu time      1.0152: real time      1.0202
    EDDIAG:  cpu time      0.6548: real time      0.6602
  RMM-DIIS:  cpu time      3.0745: real time      3.1020
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2044: real time      5.2674

 eigenvalue-minimisations  :  3141
 total energy-change (2. order) :-0.2806755E-01  (-0.2806532E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704617 magnetization       0.0009109

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4908
  0.4908

  free energy =  -0.182336166970E+04  energy without entropy=  -0.182336166970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1513: real time      0.1530
    SETDIJ:  cpu time      1.0145: real time      1.0197
    EDDIAG:  cpu time      0.6400: real time      0.6454
  RMM-DIIS:  cpu time      3.2138: real time      3.2419
    ORTHCH:  cpu time      0.1377: real time      0.1390
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3068: real time      5.3496

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) :-0.5189813E-02  (-0.4960847E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698347 magnetization       0.0008310

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5452
  0.5452  0.5452

  free energy =  -0.182336685951E+04  energy without entropy=  -0.182336685951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6414: real time      0.6469
  RMM-DIIS:  cpu time      2.8522: real time      2.8795
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0025: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time      4.9417: real time      5.0156

 eigenvalue-minimisations  :  2732
 total energy-change (2. order) :-0.8448298E-03  (-0.8276064E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702818 magnetization       0.0005162

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  0.6770  0.6770  0.4435

  free energy =  -0.182336770434E+04  energy without entropy=  -0.182336770434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0142: real time      1.0194
    EDDIAG:  cpu time      0.6390: real time      0.6450
  RMM-DIIS:  cpu time      2.4138: real time      2.4343
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3522: real time      4.3863

 eigenvalue-minimisations  :  2215
 total energy-change (2. order) :-0.9769978E-04  (-0.9695410E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702818 magnetization       0.0005162

  free energy =  -0.182336780204E+04  energy without entropy=  -0.182336780204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1424: real time      0.1432
    FORLOC:  cpu time      0.0486: real time      0.0489
    FORNL :  cpu time      1.7180: real time      1.7324
    FORCOR:  cpu time      1.1952: real time      1.2011
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780204 eV

  energy  without entropy=    -1823.36780204  energy(sigma->0) =    -1823.36780204
 
 d Force = 0.1108019E-05[ 0.103E-05, 0.119E-05]  d Energy = 0.1226314E-04-0.112E-04
 d Force = 0.3688948E-03[ 0.368E-03, 0.369E-03]  d Ewald  = 0.3688949E-03-0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2169


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004086    0.001657
  FORCE total and by dimension    0.028698    0.004084
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.85E-06

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.957
    WAVPRE:  cpu time      0.4409: real time      0.4918
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135663.15 KBytes
  max/ min on nodes  :       7004.23       4276.17

    ORTHCH:  cpu time      0.6302: real time      0.6352
     LOOP+:  cpu time     32.8907: real time     33.2765


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0184: real time      1.0235
     EDDAV:  cpu time      5.5686: real time      5.6137
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1441: real time      0.1457
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      6.8847: real time      6.9381

 eigenvalue-minimisations  :  3294
 total energy-change (2. order) : 0.2356715E-01  (-0.2190630E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720964 magnetization       0.0010283

  free energy =  -0.182334413719E+04  energy without entropy=  -0.182334413719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6502: real time      0.6559
  RMM-DIIS:  cpu time      3.1490: real time      3.1759
    ORTHCH:  cpu time      0.1689: real time      0.1701
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2853: real time      5.3263

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.1951113E-01  (-0.1950967E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709925 magnetization       0.0015588

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5196
  0.5196

  free energy =  -0.182336364832E+04  energy without entropy=  -0.182336364832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1610: real time      0.1649
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6385: real time      0.6438
  RMM-DIIS:  cpu time      2.9095: real time      2.9347
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0082: real time      5.0495

 eigenvalue-minimisations  :  2907
 total energy-change (2. order) :-0.3341660E-02  (-0.3197427E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706791 magnetization       0.0012398

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885  0.5885

  free energy =  -0.182336698998E+04  energy without entropy=  -0.182336698998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1869: real time      0.1910
    SETDIJ:  cpu time      1.0183: real time      1.0235
    EDDIAG:  cpu time      0.6389: real time      0.6450
  RMM-DIIS:  cpu time      2.6697: real time      2.6923
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7999: real time      4.8398

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) :-0.7571098E-03  (-0.7487863E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707709 magnetization       0.0006711

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.7353  0.7353  0.4769

  free energy =  -0.182336774709E+04  energy without entropy=  -0.182336774709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0140: real time      1.0192
    EDDIAG:  cpu time      0.6410: real time      0.6469
  RMM-DIIS:  cpu time      2.3591: real time      2.3791
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2985: real time      4.3320

 eigenvalue-minimisations  :  2170
 total energy-change (2. order) :-0.6599406E-04  (-0.6660574E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707709 magnetization       0.0006711

  free energy =  -0.182336781308E+04  energy without entropy=  -0.182336781308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7198: real time      1.7330
    FORCOR:  cpu time      1.1922: real time      1.1987
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781308 eV

  energy  without entropy=    -1823.36781308  energy(sigma->0) =    -1823.36781308
 
 d Force = 0.1086029E-05[ 0.983E-06, 0.119E-05]  d Energy = 0.1104389E-04-0.996E-05
 d Force = 0.3764386E-03[ 0.376E-03, 0.377E-03]  d Ewald  = 0.3764379E-03 0.706E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004026    0.001573
  FORCE total and by dimension    0.027238    0.004022
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.91E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.929 BETA=-0.932
    WAVPRE:  cpu time      0.5443: real time      0.6037
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135667.34 KBytes
  max/ min on nodes  :       7004.23       4276.17

    ORTHCH:  cpu time      0.6941: real time      0.6994
     LOOP+:  cpu time     31.9431: real time     32.2638


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0186: real time      1.0237
     EDDAV:  cpu time      5.9710: real time      6.0196
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1530: real time      0.1539
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.2936: real time      7.3499

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.2302356E-01  (-0.3538072E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706662 magnetization      -0.0011139

  free energy =  -0.182334472353E+04  energy without entropy=  -0.182334472353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1738: real time      0.1755
    SETDIJ:  cpu time      1.0161: real time      1.0213
    EDDIAG:  cpu time      0.6492: real time      0.6545
  RMM-DIIS:  cpu time      3.3370: real time      3.3654
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4624: real time      5.5050

 eigenvalue-minimisations  :  3361
 total energy-change (2. order) :-0.1791855E-01  (-0.1791627E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707737 magnetization       0.0003021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5503
  0.5503

  free energy =  -0.182336264208E+04  energy without entropy=  -0.182336264208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0157: real time      1.0207
    EDDIAG:  cpu time      0.6364: real time      0.6418
  RMM-DIIS:  cpu time      3.3909: real time      3.4204
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4768: real time      5.5200

 eigenvalue-minimisations  :  3403
 total energy-change (2. order) :-0.4334650E-02  (-0.4133092E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708067 magnetization       0.0004093

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5644
  0.5644  0.5644

  free energy =  -0.182336697673E+04  energy without entropy=  -0.182336697673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0138: real time      1.0193
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.7818: real time      2.8049
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1479: real time      0.1490
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8714: real time      4.9087

 eigenvalue-minimisations  :  2703
 total energy-change (2. order) :-0.7311220E-03  (-0.6962746E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711069 magnetization       0.0003000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.7201  0.7201  0.4805

  free energy =  -0.182336770785E+04  energy without entropy=  -0.182336770785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0160: real time      1.0209
    EDDIAG:  cpu time      0.6380: real time      0.6435
  RMM-DIIS:  cpu time      2.3847: real time      2.4051
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3233: real time      4.3564

 eigenvalue-minimisations  :  2227
 total energy-change (2. order) :-0.8991699E-04  (-0.8689452E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711069 magnetization       0.0003000

  free energy =  -0.182336779777E+04  energy without entropy=  -0.182336779777E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1436
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7548: real time      1.7725
    FORCOR:  cpu time      1.1920: real time      1.1981
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779777 eV

  energy  without entropy=    -1823.36779777  energy(sigma->0) =    -1823.36779777
 
 d Force = 0.9946648E-06[ 0.861E-06, 0.113E-05]  d Energy =-0.1531713E-04 0.163E-04
 d Force = 0.3786136E-03[ 0.378E-03, 0.379E-03]  d Ewald  = 0.3786145E-03-0.931E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004085    0.001494
  FORCE total and by dimension    0.025876    0.004084
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.94E-06

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.972
    WAVPRE:  cpu time     12.6740: real time     13.2208
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135668.67 KBytes
  max/ min on nodes  :       7004.17       4276.17

    ORTHCH:  cpu time      0.6295: real time      0.6345
     LOOP+:  cpu time     45.1922: real time     46.0160


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1496
    SETDIJ:  cpu time      1.0199: real time      1.0249
     EDDAV:  cpu time      5.0382: real time      5.0812
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3542: real time      6.4047

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.2544989E-02  (-0.7216237E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716330 magnetization       0.0004465

  free energy =  -0.182336516286E+04  energy without entropy=  -0.182336516286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0140: real time      1.0194
    EDDIAG:  cpu time      0.6453: real time      0.6509
  RMM-DIIS:  cpu time      3.0169: real time      3.0436
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1095: real time      5.1503

 eigenvalue-minimisations  :  3085
 total energy-change (2. order) :-0.2035306E-02  (-0.2033800E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712636 magnetization       0.0003663

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.182336719817E+04  energy without entropy=  -0.182336719817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1488
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.7263: real time      0.7355
  RMM-DIIS:  cpu time      4.2402: real time      4.2728
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.4130: real time      6.4635

 eigenvalue-minimisations  :  3076
 total energy-change (2. order) :-0.5594291E-03  (-0.5345478E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711267 magnetization       0.0001440

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432  0.6432

  free energy =  -0.182336775759E+04  energy without entropy=  -0.182336775759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1505
    SETDIJ:  cpu time      1.0133: real time      1.0189
    EDDIAG:  cpu time      0.6380: real time      0.6435
  RMM-DIIS:  cpu time      2.3232: real time      2.3458
    ORTHCH:  cpu time      0.1394: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2641: real time      4.3001

 eigenvalue-minimisations  :  2132
 total energy-change (2. order) :-0.5412112E-04  (-0.4955660E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711267 magnetization       0.0001440

  free energy =  -0.182336781172E+04  energy without entropy=  -0.182336781172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7440: real time      1.7574
    FORCOR:  cpu time      1.1917: real time      1.1976
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781172 eV

  energy  without entropy=    -1823.36781172  energy(sigma->0) =    -1823.36781172
 
 d Force = 0.9054816E-06[ 0.813E-06, 0.998E-06]  d Energy = 0.1395054E-04-0.130E-04
 d Force = 0.3763581E-03[ 0.376E-03, 0.377E-03]  d Ewald  = 0.3763578E-03 0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004012    0.001469
  FORCE total and by dimension    0.025448    0.004009
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.96E-06

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.961
    WAVPRE:  cpu time      0.4397: real time      0.4952
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135669.28 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6298: real time      0.6354
     LOOP+:  cpu time     27.9059: real time     28.2219


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0107: real time      1.0222
     EDDAV:  cpu time      5.0721: real time      5.1155
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3781: real time      6.4355

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.8338108E-02  (-0.8027911E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6721435 magnetization       0.0001907

  free energy =  -0.182335941949E+04  energy without entropy=  -0.182335941949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0152: real time      1.0200
    EDDIAG:  cpu time      0.6514: real time      0.6569
  RMM-DIIS:  cpu time      3.1412: real time      3.1697
    ORTHCH:  cpu time      0.1426: real time      0.1437
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2466: real time      5.2887

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) :-0.6432650E-02  (-0.6432252E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714437 magnetization      -0.0002074

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5357
  0.5357

  free energy =  -0.182336585214E+04  energy without entropy=  -0.182336585214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6347: real time      0.6409
  RMM-DIIS:  cpu time      3.2884: real time      3.3211
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3705: real time      5.4174

 eigenvalue-minimisations  :  3237
 total energy-change (2. order) :-0.1757485E-02  (-0.1706364E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710506 magnetization      -0.0002103

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5531
  0.5531  0.5531

  free energy =  -0.182336760962E+04  energy without entropy=  -0.182336760962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.7996: real time      0.8062
  RMM-DIIS:  cpu time      2.5082: real time      2.5304
    ORTHCH:  cpu time      0.1374: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6064: real time      4.6423

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1798194E-03  (-0.1729579E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710506 magnetization      -0.0002103

  free energy =  -0.182336778944E+04  energy without entropy=  -0.182336778944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7205: real time      1.7346
    FORCOR:  cpu time      1.1912: real time      1.1970
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778944 eV

  energy  without entropy=    -1823.36778944  energy(sigma->0) =    -1823.36778944
 
 d Force = 0.8364560E-06[ 0.729E-06, 0.944E-06]  d Energy =-0.2227473E-04 0.231E-04
 d Force = 0.3711427E-03[ 0.371E-03, 0.372E-03]  d Ewald  = 0.3711432E-03-0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004093    0.001442
  FORCE total and by dimension    0.024977    0.004090
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.961
    WAVPRE:  cpu time      0.4370: real time      0.4994
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135669.73 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6299: real time      0.6357
     LOOP+:  cpu time     27.0934: real time     27.3849


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1484
    SETDIJ:  cpu time      1.0160: real time      1.0212
     EDDAV:  cpu time      5.9458: real time      6.0033
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.1485: real time      0.1493
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      7.2644: real time      7.3295

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) : 0.2490651E-01  (-0.5381295E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6721715 magnetization      -0.0013140

  free energy =  -0.182334270311E+04  energy without entropy=  -0.182334270311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1683
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6503: real time      0.6557
  RMM-DIIS:  cpu time      3.1204: real time      3.1476
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2211: real time      5.2793

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) :-0.1926832E-01  (-0.1926938E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708116 magnetization      -0.0017817

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5146
  0.5146

  free energy =  -0.182336197143E+04  energy without entropy=  -0.182336197143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      3.3044: real time      3.3352
    ORTHCH:  cpu time      0.1408: real time      0.1419
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1718: real time      0.1728
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4210: real time      5.4657

 eigenvalue-minimisations  :  3285
 total energy-change (2. order) :-0.5225603E-02  (-0.5080137E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699148 magnetization      -0.0011038

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5261
  0.5261  0.5261

  free energy =  -0.182336719703E+04  energy without entropy=  -0.182336719703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1547
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6387: real time      0.6441
  RMM-DIIS:  cpu time      2.7493: real time      2.7731
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8414: real time      4.8791

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.5282583E-03  (-0.5216650E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703457 magnetization      -0.0008068

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6044
  0.6761  0.6761  0.4612

  free energy =  -0.182336772529E+04  energy without entropy=  -0.182336772529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1520
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6414: real time      0.6470
  RMM-DIIS:  cpu time      2.3730: real time      2.3930
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3166: real time      4.3496

 eigenvalue-minimisations  :  2201
 total energy-change (2. order) :-0.8720726E-04  (-0.8722486E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703457 magnetization      -0.0008068

  free energy =  -0.182336781250E+04  energy without entropy=  -0.182336781250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1424: real time      0.1432
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7472: real time      1.7607
    FORCOR:  cpu time      1.1932: real time      1.1993
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781250 eV

  energy  without entropy=    -1823.36781250  energy(sigma->0) =    -1823.36781250
 
 d Force = 0.7804416E-06[ 0.706E-06, 0.855E-06]  d Energy = 0.2305831E-04-0.223E-04
 d Force = 0.3622963E-03[ 0.362E-03, 0.363E-03]  d Ewald  = 0.3622959E-03 0.386E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003952    0.001426
  FORCE total and by dimension    0.024705    0.003943
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.98E-06

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.962
    WAVPRE:  cpu time      0.4347: real time      0.4848
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135670.05 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6323: real time      0.6377
     LOOP+:  cpu time     32.6164: real time     32.9573


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1500
    SETDIJ:  cpu time      1.0151: real time      1.0221
     EDDAV:  cpu time      5.1076: real time      5.1498
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4213: real time      6.4730

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7098262E-02  (-0.7285059E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717011 magnetization      -0.0006654

  free energy =  -0.182336062703E+04  energy without entropy=  -0.182336062703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0160: real time      1.0210
    EDDIAG:  cpu time      0.6484: real time      0.6537
  RMM-DIIS:  cpu time      3.1267: real time      3.1535
    ORTHCH:  cpu time      0.1429: real time      0.1441
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2283: real time      5.2688

 eigenvalue-minimisations  :  3209
 total energy-change (2. order) :-0.5468684E-02  (-0.5467177E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714817 magnetization       0.0000553

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5865
  0.5865

  free energy =  -0.182336609571E+04  energy without entropy=  -0.182336609571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0139: real time      1.0193
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      3.1757: real time      3.2048
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2641: real time      5.3072

 eigenvalue-minimisations  :  3166
 total energy-change (2. order) :-0.1557967E-02  (-0.1523964E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712337 magnetization       0.0000397

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5788
  0.5788  0.5788

  free energy =  -0.182336765368E+04  energy without entropy=  -0.182336765368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.7255: real time      0.7313
  RMM-DIIS:  cpu time      2.5273: real time      2.5487
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5515: real time      4.5860

 eigenvalue-minimisations  :  2369
 total energy-change (2. order) :-0.1379534E-03  (-0.1343295E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712337 magnetization       0.0000397

  free energy =  -0.182336779163E+04  energy without entropy=  -0.182336779163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1454: real time      0.1465
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      1.7291: real time      1.7425
    FORCOR:  cpu time      1.1934: real time      1.1994
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779163 eV

  energy  without entropy=    -1823.36779163  energy(sigma->0) =    -1823.36779163
 
 d Force = 0.7428378E-06[ 0.653E-06, 0.832E-06]  d Energy =-0.2086457E-04 0.216E-04
 d Force = 0.3495904E-03[ 0.349E-03, 0.350E-03]  d Ewald  = 0.3495904E-03 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003893    0.001415
  FORCE total and by dimension    0.024507    0.003879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.98E-06

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.964
    WAVPRE:  cpu time      0.4325: real time      0.4872
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135670.84 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6313: real time      0.6369
     LOOP+:  cpu time     26.9658: real time     27.2404


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1478
    SETDIJ:  cpu time      1.0167: real time      1.0217
     EDDAV:  cpu time      5.3045: real time      5.3491
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.6184: real time      6.6706

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.1254222E-01  (-0.1780652E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720063 magnetization       0.0001416

  free energy =  -0.182335511146E+04  energy without entropy=  -0.182335511146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6499: real time      0.6560
  RMM-DIIS:  cpu time      3.1827: real time      3.2110
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1476: real time      0.1487
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2831: real time      5.3259

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.9954956E-02  (-0.9954058E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709149 magnetization       0.0003286

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5482
  0.5482

  free energy =  -0.182336506641E+04  energy without entropy=  -0.182336506641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1618
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      2.2738: real time      2.2851
  RMM-DIIS:  cpu time      3.4605: real time      3.5114
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.1912: real time      7.2655

 eigenvalue-minimisations  :  3347
 total energy-change (2. order) :-0.2432623E-02  (-0.2347277E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704822 magnetization       0.0003457

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5509
  0.5509  0.5509

  free energy =  -0.182336749904E+04  energy without entropy=  -0.182336749904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1503
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.8859: real time      0.8924
  RMM-DIIS:  cpu time      2.9623: real time      2.9857
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2977: real time      5.3359

 eigenvalue-minimisations  :  2596
 total energy-change (2. order) :-0.2790771E-03  (-0.2670064E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708534 magnetization       0.0002340

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.7561  0.7561  0.5117

  free energy =  -0.182336777811E+04  energy without entropy=  -0.182336777811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6532: real time      0.6588
  RMM-DIIS:  cpu time      2.3729: real time      2.3922
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3267: real time      4.3590

 eigenvalue-minimisations  :  2154
 total energy-change (2. order) :-0.4168786E-04  (-0.4115441E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708534 magnetization       0.0002340

  free energy =  -0.182336781980E+04  energy without entropy=  -0.182336781980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7186: real time      1.7321
    FORCOR:  cpu time      1.1898: real time      1.1961
    FORHAR:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781980 eV

  energy  without entropy=    -1823.36781980  energy(sigma->0) =    -1823.36781980
 
 d Force = 0.6641760E-06[ 0.549E-06, 0.780E-06]  d Energy = 0.2816697E-04-0.275E-04
 d Force = 0.3341274E-03[ 0.334E-03, 0.334E-03]  d Ewald  = 0.3341278E-03-0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003779    0.001399
  FORCE total and by dimension    0.024233    0.003777
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.977
    WAVPRE:  cpu time      0.4604: real time      0.5175
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135671.21 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6327: real time      0.6379
     LOOP+:  cpu time     34.2594: real time     34.5931


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0177: real time      1.0222
     EDDAV:  cpu time      5.1922: real time      5.2350
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.5055: real time      6.5553

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5408251E-02  (-0.7113571E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713691 magnetization      -0.0001600

  free energy =  -0.182336236986E+04  energy without entropy=  -0.182336236986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1515: real time      0.1528
    SETDIJ:  cpu time      1.0155: real time      1.0200
    EDDIAG:  cpu time      0.6515: real time      0.6569
  RMM-DIIS:  cpu time      3.1384: real time      3.1647
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2424: real time      5.2819

 eigenvalue-minimisations  :  3133
 total energy-change (2. order) :-0.4285396E-02  (-0.4284469E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712461 magnetization      -0.0001592

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5719
  0.5719

  free energy =  -0.182336665526E+04  energy without entropy=  -0.182336665526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0207: real time      1.0288
    EDDIAG:  cpu time      0.6922: real time      0.6980
  RMM-DIIS:  cpu time      3.1957: real time      3.2229
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3414: real time      5.3856

 eigenvalue-minimisations  :  3073
 total energy-change (2. order) :-0.1030323E-02  (-0.9804715E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711578 magnetization      -0.0000582

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5668
  0.5668  0.5668

  free energy =  -0.182336768558E+04  energy without entropy=  -0.182336768558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0148: real time      1.0200
    EDDIAG:  cpu time      0.6412: real time      0.6467
  RMM-DIIS:  cpu time      2.4814: real time      2.5031
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.4224: real time      4.4570

 eigenvalue-minimisations  :  2315
 total energy-change (2. order) :-0.1130915E-03  (-0.1034130E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711578 magnetization      -0.0000582

  free energy =  -0.182336779867E+04  energy without entropy=  -0.182336779867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0516: real time      0.0523
    FORNL :  cpu time      1.7375: real time      1.7514
    FORCOR:  cpu time      1.1941: real time      1.1998
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779867 eV

  energy  without entropy=    -1823.36779867  energy(sigma->0) =    -1823.36779867
 
 d Force = 0.5599501E-06[ 0.445E-06, 0.675E-06]  d Energy =-0.2112945E-04 0.217E-04
 d Force = 0.3135295E-03[ 0.313E-03, 0.314E-03]  d Ewald  = 0.3135292E-03 0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2099: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003837    0.001393
  FORCE total and by dimension    0.024134    0.003831
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.4416: real time      0.4929
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135670.82 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6290: real time      0.6340
     LOOP+:  cpu time     27.0314: real time     27.3364


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1500
    SETDIJ:  cpu time      1.0194: real time      1.0243
     EDDAV:  cpu time      5.1990: real time      5.2418
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5155: real time      6.5660

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.3291413E-02  (-0.9627595E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6718700 magnetization      -0.0001814

  free energy =  -0.182336439417E+04  energy without entropy=  -0.182336439417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6490: real time      0.6543
  RMM-DIIS:  cpu time      3.1870: real time      3.2149
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2828: real time      5.3239

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2583356E-02  (-0.2582942E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713541 magnetization      -0.0000392

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5809
  0.5809

  free energy =  -0.182336697752E+04  energy without entropy=  -0.182336697752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1711: real time      0.1760
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6422: real time      0.6478
  RMM-DIIS:  cpu time      3.3709: real time      3.4050
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4836: real time      5.5351

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.7700778E-03  (-0.7419288E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710195 magnetization       0.0000770

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5601
  0.5601  0.5601

  free energy =  -0.182336774760E+04  energy without entropy=  -0.182336774760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1500
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.7802: real time      0.7863
  RMM-DIIS:  cpu time      2.4236: real time      2.4442
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5038: real time      4.5378

 eigenvalue-minimisations  :  2283
 total energy-change (2. order) :-0.6453654E-04  (-0.5987975E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710195 magnetization       0.0000770

  free energy =  -0.182336781214E+04  energy without entropy=  -0.182336781214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0510: real time      0.0511
    FORNL :  cpu time      1.7159: real time      1.7292
    FORCOR:  cpu time      1.1919: real time      1.1980
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781214 eV

  energy  without entropy=    -1823.36781214  energy(sigma->0) =    -1823.36781214
 
 d Force = 0.4956799E-06[ 0.417E-06, 0.575E-06]  d Energy = 0.1346653E-04-0.130E-04
 d Force = 0.2881903E-03[ 0.288E-03, 0.288E-03]  d Ewald  = 0.2881906E-03-0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003799    0.001398
  FORCE total and by dimension    0.024212    0.003795
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
    WAVPRE:  cpu time      0.4368: real time      0.4897
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135670.34 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6308: real time      0.6361
     LOOP+:  cpu time     27.2769: real time     27.5528


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0174: real time      1.0225
     EDDAV:  cpu time      5.1776: real time      5.2207
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.4938: real time      6.5446

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.7131392E-02  (-0.9289826E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716164 magnetization       0.0000681

  free energy =  -0.182336061621E+04  energy without entropy=  -0.182336061621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1911: real time      0.1927
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.6519: real time      0.6575
  RMM-DIIS:  cpu time      3.0575: real time      3.0840
    ORTHCH:  cpu time      0.1405: real time      0.1418
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2056: real time      5.2463

 eigenvalue-minimisations  :  3116
 total energy-change (2. order) :-0.5648181E-02  (-0.5648639E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712377 magnetization       0.0001367

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5409
  0.5409

  free energy =  -0.182336626439E+04  energy without entropy=  -0.182336626439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0155: real time      1.0205
    EDDIAG:  cpu time      0.6405: real time      0.6459
  RMM-DIIS:  cpu time      3.2757: real time      3.3043
    ORTHCH:  cpu time      0.1390: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3652: real time      5.4074

 eigenvalue-minimisations  :  3254
 total energy-change (2. order) :-0.1397058E-02  (-0.1325043E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710042 magnetization       0.0001123

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5654
  0.5654  0.5654

  free energy =  -0.182336766145E+04  energy without entropy=  -0.182336766145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0482: real time      1.0533
    EDDIAG:  cpu time      0.6836: real time      0.6895
  RMM-DIIS:  cpu time      2.5087: real time      2.5313
    ORTHCH:  cpu time      0.1950: real time      0.1964
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5829: real time      4.6192

 eigenvalue-minimisations  :  2341
 total energy-change (2. order) :-0.1310397E-03  (-0.1188638E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710042 magnetization       0.0001123

  free energy =  -0.182336779249E+04  energy without entropy=  -0.182336779249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000  -0.000
  166        0.000  -0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1455: real time      0.1464
    FORLOC:  cpu time      0.0482: real time      0.0485
    FORNL :  cpu time      1.7184: real time      1.7329
    FORCOR:  cpu time      1.1915: real time      1.1977
    FORHAR:  cpu time      0.0622: real time      0.0624
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779249 eV

  energy  without entropy=    -1823.36779249  energy(sigma->0) =    -1823.36779249
 
 d Force = 0.4459975E-06[ 0.343E-06, 0.549E-06]  d Energy =-0.1964953E-04 0.201E-04
 d Force = 0.2604955E-03[ 0.260E-03, 0.261E-03]  d Ewald  = 0.2604954E-03 0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003793    0.001418
  FORCE total and by dimension    0.024553    0.003790
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.91E-06

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
    WAVPRE:  cpu time      0.4343: real time      0.4958
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135670.05 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6394: real time      0.6445
     LOOP+:  cpu time     27.1468: real time     27.4330


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1484
    SETDIJ:  cpu time      1.0172: real time      1.0222
     EDDAV:  cpu time      5.3548: real time      5.4002
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1620: real time      0.1631
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.6859: real time      6.7389

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.8798786E-02  (-0.1254210E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712393 magnetization      -0.0005140

  free energy =  -0.182335886266E+04  energy without entropy=  -0.182335886266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1509
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6449: real time      0.6502
  RMM-DIIS:  cpu time      2.8641: real time      2.8888
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9583: real time      4.9968

 eigenvalue-minimisations  :  2876
 total energy-change (2. order) :-0.6922649E-02  (-0.6922296E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710258 magnetization      -0.0006350

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  0.5355

  free energy =  -0.182336578531E+04  energy without entropy=  -0.182336578531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1511
    SETDIJ:  cpu time      1.0135: real time      1.0187
    EDDIAG:  cpu time      0.6381: real time      0.6436
  RMM-DIIS:  cpu time      2.8818: real time      2.9064
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9688: real time      5.0073

 eigenvalue-minimisations  :  2799
 total energy-change (2. order) :-0.1840503E-02  (-0.1767798E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708232 magnetization      -0.0002900

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5528
  0.5528  0.5528

  free energy =  -0.182336762582E+04  energy without entropy=  -0.182336762582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6360: real time      0.6414
  RMM-DIIS:  cpu time      2.4150: real time      2.4357
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3499: real time      4.3835

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.1555211E-03  (-0.1428335E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708232 magnetization      -0.0002900

  free energy =  -0.182336778134E+04  energy without entropy=  -0.182336778134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1432
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7151: real time      1.7288
    FORCOR:  cpu time      1.2479: real time      1.2538
    FORHAR:  cpu time      0.0829: real time      0.0832
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778134 eV

  energy  without entropy=    -1823.36778134  energy(sigma->0) =    -1823.36778134
 
 d Force = 0.3849160E-06[ 0.288E-06, 0.482E-06]  d Energy =-0.1115286E-04 0.115E-04
 d Force = 0.2296774E-03[ 0.229E-03, 0.230E-03]  d Ewald  = 0.2296767E-03 0.706E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003725    0.001445
  FORCE total and by dimension    0.025025    0.003721
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367781  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.95E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.026
    WAVPRE:  cpu time      0.4509: real time      0.5067
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135670.05 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6353: real time      0.6404
     LOOP+:  cpu time     26.5675: real time     26.8281


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1496
    SETDIJ:  cpu time      1.0166: real time      1.0213
     EDDAV:  cpu time      5.2311: real time      5.2740
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.5454: real time      6.5955

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.2061177E-02  (-0.1725554E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6724445 magnetization      -0.0007224

  free energy =  -0.182336556464E+04  energy without entropy=  -0.182336556464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1689
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6540: real time      0.6600
  RMM-DIIS:  cpu time      3.0657: real time      3.1034
    ORTHCH:  cpu time      0.1369: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1689: real time      5.2392

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.1773663E-02  (-0.1771895E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6716524 magnetization      -0.0004338

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

  free energy =  -0.182336733830E+04  energy without entropy=  -0.182336733830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      2.8691: real time      2.8939
    ORTHCH:  cpu time      0.1360: real time      0.1373
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9541: real time      4.9937

 eigenvalue-minimisations  :  2804
 total energy-change (2. order) :-0.4457096E-03  (-0.4366422E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6712716 magnetization      -0.0001746

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  0.6447  0.6447

  free energy =  -0.182336778401E+04  energy without entropy=  -0.182336778401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1850: real time      0.1863
    SETDIJ:  cpu time      1.0141: real time      1.0194
    EDDIAG:  cpu time      0.6418: real time      0.6475
  RMM-DIIS:  cpu time      2.2684: real time      2.2879
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.2480: real time      4.2810

 eigenvalue-minimisations  :  2084
 total energy-change (2. order) :-0.3697582E-04  (-0.3577188E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6712716 magnetization      -0.0001746

  free energy =  -0.182336782099E+04  energy without entropy=  -0.182336782099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7191: real time      1.7327
    FORCOR:  cpu time      1.1803: real time      1.1989
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782099 eV

  energy  without entropy=    -1823.36782099  energy(sigma->0) =    -1823.36782099
 
 d Force = 0.3678604E-06[ 0.300E-06, 0.436E-06]  d Energy = 0.3964947E-04-0.393E-04
 d Force = 0.1958749E-03[ 0.196E-03, 0.196E-03]  d Ewald  = 0.1958755E-03-0.582E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003711    0.001467
  FORCE total and by dimension    0.025414    0.003706
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
    WAVPRE:  cpu time     12.5872: real time     13.0876
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135669.61 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6306: real time      0.6357
     LOOP+:  cpu time     38.5473: real time     39.2997


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1501
    SETDIJ:  cpu time      1.0384: real time      1.0465
     EDDAV:  cpu time      6.6825: real time      6.7388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.0188: real time      8.0857

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) : 0.2827177E-01  (-0.1121334E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6706122 magnetization      -0.0014294

  free energy =  -0.182333951224E+04  energy without entropy=  -0.182333951224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1523
    SETDIJ:  cpu time      1.0158: real time      1.0208
    EDDIAG:  cpu time      0.6465: real time      0.6523
  RMM-DIIS:  cpu time      3.0519: real time      3.0785
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1505: real time      5.1915

 eigenvalue-minimisations  :  3083
 total energy-change (2. order) :-0.2246115E-01  (-0.2246395E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6704449 magnetization      -0.0000314

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5157
  0.5157

  free energy =  -0.182336197339E+04  energy without entropy=  -0.182336197339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      2.0811: real time      2.1196
  RMM-DIIS:  cpu time      3.1383: real time      3.1692
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.6671: real time      6.7447

 eigenvalue-minimisations  :  3035
 total energy-change (2. order) :-0.5140207E-02  (-0.4901111E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6703543 magnetization       0.0003128

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5459
  0.5459  0.5459

  free energy =  -0.182336711359E+04  energy without entropy=  -0.182336711359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1743
    SETDIJ:  cpu time      1.0164: real time      1.0211
    EDDIAG:  cpu time      0.6413: real time      0.6468
  RMM-DIIS:  cpu time      2.5594: real time      2.5816
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6508: real time      4.7115

 eigenvalue-minimisations  :  2402
 total energy-change (2. order) :-0.6204732E-03  (-0.5908929E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6707105 magnetization       0.0002000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  0.7012  0.7012  0.4627

  free energy =  -0.182336773407E+04  energy without entropy=  -0.182336773407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6385: real time      0.6442
  RMM-DIIS:  cpu time      2.2806: real time      2.3104
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2196: real time      4.2620

 eigenvalue-minimisations  :  2060
 total energy-change (2. order) :-0.8038935E-04  (-0.7847347E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6707105 magnetization       0.0002000

  free energy =  -0.182336781446E+04  energy without entropy=  -0.182336781446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1431
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7754: real time      1.7897
    FORCOR:  cpu time      1.1933: real time      1.1998
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781446 eV

  energy  without entropy=    -1823.36781446  energy(sigma->0) =    -1823.36781446
 
 d Force = 0.3655824E-06[ 0.276E-06, 0.455E-06]  d Energy =-0.6530150E-05 0.690E-05
 d Force = 0.1596158E-03[ 0.159E-03, 0.160E-03]  d Ewald  = 0.1596153E-03 0.487E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003767    0.001510
  FORCE total and by dimension    0.026148    0.003762
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.020
    WAVPRE:  cpu time      0.4367: real time      0.4903
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135668.98 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6319: real time      0.6370
     LOOP+:  cpu time     34.2728: real time     34.6537


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0171: real time      1.0223
     EDDAV:  cpu time      5.4092: real time      5.4542
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7219: real time      6.7747

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.1477714E-01  (-0.1599604E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6716900 magnetization       0.0003743

  free energy =  -0.182335295692E+04  energy without entropy=  -0.182335295692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1812: real time      0.1826
    SETDIJ:  cpu time      1.0140: real time      1.0192
    EDDIAG:  cpu time      0.6452: real time      0.6508
  RMM-DIIS:  cpu time      3.1056: real time      3.1372
    ORTHCH:  cpu time      0.1421: real time      0.1434
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2365: real time      5.2824

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) :-0.1147239E-01  (-0.1146973E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6712491 magnetization      -0.0003359

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5587
  0.5587

  free energy =  -0.182336442931E+04  energy without entropy=  -0.182336442931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0178: real time      1.0240
    EDDIAG:  cpu time      0.7591: real time      0.7652
  RMM-DIIS:  cpu time      3.1944: real time      3.2225
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4046: real time      5.4482

 eigenvalue-minimisations  :  3167
 total energy-change (2. order) :-0.3043566E-02  (-0.2967863E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6706433 magnetization      -0.0003009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5691
  0.5691  0.5691

  free energy =  -0.182336747288E+04  energy without entropy=  -0.182336747288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6356: real time      0.6411
  RMM-DIIS:  cpu time      2.6051: real time      2.6280
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6863: real time      4.7230

 eigenvalue-minimisations  :  2397
 total energy-change (2. order) :-0.2999806E-03  (-0.2925004E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709221 magnetization      -0.0001564

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7937  0.7937  0.5317

  free energy =  -0.182336777286E+04  energy without entropy=  -0.182336777286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0139: real time      1.0195
    EDDIAG:  cpu time      0.6415: real time      0.6471
  RMM-DIIS:  cpu time      2.2547: real time      2.3243
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.1955: real time      4.2785

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.4988334E-04  (-0.5003442E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709221 magnetization      -0.0001564

  free energy =  -0.182336782274E+04  energy without entropy=  -0.182336782274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7196: real time      1.7330
    FORCOR:  cpu time      1.1906: real time      1.1972
    FORHAR:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782274 eV

  energy  without entropy=    -1823.36782274  energy(sigma->0) =    -1823.36782274
 
 d Force = 0.3828838E-06[ 0.318E-06, 0.447E-06]  d Energy = 0.8284886E-05-0.790E-05
 d Force = 0.1219602E-03[ 0.122E-03, 0.122E-03]  d Ewald  = 0.1219603E-03-0.131E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003730    0.001532
  FORCE total and by dimension    0.026528    0.003715
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.964
    WAVPRE:  cpu time      0.4339: real time      0.4999
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135668.48 KBytes
  max/ min on nodes  :       7003.92       4276.05

    ORTHCH:  cpu time      0.6315: real time      0.6368
     LOOP+:  cpu time     31.7330: real time     32.1231


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0150: real time      1.0200
     EDDAV:  cpu time      5.1543: real time      5.1976
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.4698: real time      6.5207

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.2004480E-02  (-0.9288293E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6722912 magnetization      -0.0004040

  free energy =  -0.182336576838E+04  energy without entropy=  -0.182336576838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.7879: real time      0.7995
  RMM-DIIS:  cpu time      2.8526: real time      2.8769
    ORTHCH:  cpu time      0.1551: real time      0.1564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1623: real time      0.1632
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1235: real time      5.1678

 eigenvalue-minimisations  :  2828
 total energy-change (2. order) :-0.1638612E-02  (-0.1637196E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6718187 magnetization      -0.0001823

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.182336740699E+04  energy without entropy=  -0.182336740699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0133: real time      1.0190
    EDDIAG:  cpu time      0.6445: real time      0.6501
  RMM-DIIS:  cpu time      2.6870: real time      2.7106
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7762: real time      4.8143

 eigenvalue-minimisations  :  2539
 total energy-change (2. order) :-0.3773112E-03  (-0.3534656E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6715815 magnetization      -0.0000724

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6921
  0.6921  0.6921

  free energy =  -0.182336778430E+04  energy without entropy=  -0.182336778430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1749: real time      0.1804
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      2.1768: real time      2.1951
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1430: real time      4.1786

 eigenvalue-minimisations  :  1870
 total energy-change (2. order) :-0.3793540E-04  (-0.3338180E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6715815 magnetization      -0.0000724

  free energy =  -0.182336782224E+04  energy without entropy=  -0.182336782224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7129: real time      1.7321
    FORCOR:  cpu time      1.1876: real time      1.2186
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782224 eV

  energy  without entropy=    -1823.36782224  energy(sigma->0) =    -1823.36782224
 
 d Force = 0.3814483E-06[ 0.273E-06, 0.490E-06]  d Energy =-0.5046313E-06 0.886E-06
 d Force = 0.8280667E-04[ 0.827E-04, 0.829E-04]  d Ewald  = 0.8280734E-04-0.669E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2055: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003670    0.001564
  FORCE total and by dimension    0.027086    0.003668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.4324: real time      0.4968
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135667.86 KBytes
  max/ min on nodes  :       7003.92       4275.80

    ORTHCH:  cpu time      0.6277: real time      0.6328
     LOOP+:  cpu time     25.9847: real time     26.2879


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1474
    SETDIJ:  cpu time      1.0153: real time      1.0202
     EDDAV:  cpu time      6.9811: real time      7.0392
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1474: real time      0.1484
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.2955: real time      8.3612

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.3086192E-01  (-0.2310949E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6670689 magnetization       0.0043882

  free energy =  -0.182333692238E+04  energy without entropy=  -0.182333692238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1501
    SETDIJ:  cpu time      1.0141: real time      1.0196
    EDDIAG:  cpu time      0.6496: real time      0.6552
  RMM-DIIS:  cpu time      3.1590: real time      3.1869
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2582: real time      5.3005

 eigenvalue-minimisations  :  3130
 total energy-change (2. order) :-0.2473361E-01  (-0.2473740E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6696766 magnetization       0.0014390

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5155
  0.5155

  free energy =  -0.182336165599E+04  energy without entropy=  -0.182336165599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1700: real time      0.1713
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.7394: real time      0.7452
  RMM-DIIS:  cpu time      3.1205: real time      3.1479
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3338: real time      5.3754

 eigenvalue-minimisations  :  3146
 total energy-change (2. order) :-0.5474795E-02  (-0.5042422E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707946 magnetization       0.0002255

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5454
  0.5454  0.5454

  free energy =  -0.182336713079E+04  energy without entropy=  -0.182336713079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6513: real time      0.6569
  RMM-DIIS:  cpu time      2.6319: real time      2.6543
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.7330: real time      4.7690

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) :-0.5713509E-03  (-0.5062842E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6711814 magnetization       0.0000040

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6880  0.6880  0.4584

  free energy =  -0.182336770214E+04  energy without entropy=  -0.182336770214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0159: real time      1.0211
    EDDIAG:  cpu time      0.6437: real time      0.6492
  RMM-DIIS:  cpu time      2.3299: real time      2.3876
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2745: real time      4.3451

 eigenvalue-minimisations  :  2150
 total energy-change (2. order) :-0.1077829E-03  (-0.1017260E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6711814 magnetization       0.0000040

  free energy =  -0.182336780992E+04  energy without entropy=  -0.182336780992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.001
 
    CHARGE:  cpu time      0.1442: real time      0.1462
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7173: real time      1.7309
    FORCOR:  cpu time      1.1927: real time      1.1991
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780992 eV

  energy  without entropy=    -1823.36780992  energy(sigma->0) =    -1823.36780992
 
 d Force = 0.4092056E-06[ 0.367E-06, 0.452E-06]  d Energy =-0.1231292E-04 0.127E-04
 d Force = 0.3964834E-04[ 0.395E-04, 0.398E-04]  d Ewald  = 0.3964802E-04 0.320E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003692    0.001591
  FORCE total and by dimension    0.027551    0.003689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.981
    WAVPRE:  cpu time      0.4391: real time      0.4884
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135666.80 KBytes
  max/ min on nodes  :       7003.92       4275.67

    ORTHCH:  cpu time      0.6320: real time      0.6370
     LOOP+:  cpu time     33.3925: real time     33.7440


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0163: real time      1.0214
     EDDAV:  cpu time      6.4587: real time      6.5059
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1710: real time      0.1720
    MIXING:  cpu time      0.0139: real time      0.0140
    --------------------------------------------
      LOOP:  cpu time      7.8077: real time      7.8629

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1724623E-01  (-0.7494150E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709302 magnetization      -0.0002612

  free energy =  -0.182335045591E+04  energy without entropy=  -0.182335045591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2240: real time      0.2255
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6550: real time      0.6606
  RMM-DIIS:  cpu time      3.8512: real time      3.8801
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.0314: real time      6.0743

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1355542E-01  (-0.1355149E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707698 magnetization      -0.0001305

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5475
  0.5475

  free energy =  -0.182336401133E+04  energy without entropy=  -0.182336401133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0152: real time      1.0202
    EDDIAG:  cpu time      0.6390: real time      0.6446
  RMM-DIIS:  cpu time      3.2775: real time      3.3059
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3648: real time      5.4070

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.3393697E-02  (-0.3347365E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6703532 magnetization      -0.0001238

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  0.5863  0.5863

  free energy =  -0.182336740503E+04  energy without entropy=  -0.182336740503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1587
    SETDIJ:  cpu time      1.0150: real time      1.0198
    EDDIAG:  cpu time      0.6419: real time      0.6481
  RMM-DIIS:  cpu time      2.7098: real time      2.7692
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8067: real time      4.8835

 eigenvalue-minimisations  :  2590
 total energy-change (2. order) :-0.3525427E-03  (-0.3510258E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709119 magnetization      -0.0000604

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7330
  0.8262  0.8262  0.5464

  free energy =  -0.182336775757E+04  energy without entropy=  -0.182336775757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0148: real time      1.0196
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      2.3220: real time      2.3427
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2654: real time      4.2987

 eigenvalue-minimisations  :  2134
 total energy-change (2. order) :-0.5937982E-04  (-0.5926684E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709119 magnetization      -0.0000604

  free energy =  -0.182336781695E+04  energy without entropy=  -0.182336781695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7169: real time      1.7300
    FORCOR:  cpu time      1.1932: real time      1.1988
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781695 eV

  energy  without entropy=    -1823.36781695  energy(sigma->0) =    -1823.36781695
 
 d Force = 0.5025021E-06[ 0.455E-06, 0.550E-06]  d Energy = 0.7026283E-05-0.652E-05
 d Force =-0.2144466E-05[-0.224E-05,-0.205E-05]  d Ewald  =-0.2144428E-05-0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003708    0.001618
  FORCE total and by dimension    0.028030    0.003706
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.977
    WAVPRE:  cpu time      0.4309: real time      0.4883
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135666.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6329: real time      0.6380
     LOOP+:  cpu time     33.7781: real time     34.1242


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0182: real time      1.0227
     EDDAV:  cpu time      5.2216: real time      5.2680
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.5413: real time      6.5948

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1291476E-01  (-0.1099494E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6726615 magnetization       0.0001118

  free energy =  -0.182335484280E+04  energy without entropy=  -0.182335484280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1748: real time      0.1760
    SETDIJ:  cpu time      1.0194: real time      1.0242
    EDDIAG:  cpu time      0.6538: real time      0.6593
  RMM-DIIS:  cpu time      3.0275: real time      3.0537
    ORTHCH:  cpu time      0.1412: real time      0.1425
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1669: real time      5.2067

 eigenvalue-minimisations  :  3068
 total energy-change (2. order) :-0.9574752E-02  (-0.9574632E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715569 magnetization       0.0007350

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962

  free energy =  -0.182336441756E+04  energy without entropy=  -0.182336441756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      3.2492: real time      3.2768
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3413: real time      5.3824

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.3086848E-02  (-0.3007876E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6706845 magnetization       0.0002800

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  0.5579  0.5579

  free energy =  -0.182336750440E+04  energy without entropy=  -0.182336750440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0151: real time      1.0199
    EDDIAG:  cpu time      0.6395: real time      0.6449
  RMM-DIIS:  cpu time      2.5306: real time      2.5860
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6170: real time      4.6859

 eigenvalue-minimisations  :  2355
 total energy-change (2. order) :-0.2511297E-03  (-0.2382974E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6710457 magnetization       0.0002358

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  0.8172  0.8172  0.5524

  free energy =  -0.182336775553E+04  energy without entropy=  -0.182336775553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0131: real time      1.0186
    EDDIAG:  cpu time      0.6424: real time      0.6479
  RMM-DIIS:  cpu time      2.3521: real time      2.3722
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2925: real time      4.3259

 eigenvalue-minimisations  :  2110
 total energy-change (2. order) :-0.6257392E-04  (-0.6209599E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6710457 magnetization       0.0002358

  free energy =  -0.182336781811E+04  energy without entropy=  -0.182336781811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7151: real time      1.7285
    FORCOR:  cpu time      1.1929: real time      1.1990
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781811 eV

  energy  without entropy=    -1823.36781811  energy(sigma->0) =    -1823.36781811
 
 d Force = 0.5556227E-06[ 0.471E-06, 0.640E-06]  d Energy = 0.1158725E-05-0.603E-06
 d Force =-0.4336756E-04[-0.435E-04,-0.433E-04]  d Ewald  =-0.4336773E-04 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2106: real time      1.2170


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003842    0.001655
  FORCE total and by dimension    0.028662    0.003826
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
    WAVPRE:  cpu time      0.4335: real time      0.4886
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135665.23 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6294: real time      0.6345
     LOOP+:  cpu time     31.4444: real time     31.7837


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0170: real time      1.0216
     EDDAV:  cpu time      5.6187: real time      5.6671
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.9323: real time      6.9879

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) : 0.7830005E-02  (-0.1125269E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6714461 magnetization       0.0002650

  free energy =  -0.182335992553E+04  energy without entropy=  -0.182335992553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0150: real time      1.0197
    EDDIAG:  cpu time      0.6539: real time      0.6594
  RMM-DIIS:  cpu time      3.0518: real time      3.0784
    ORTHCH:  cpu time      0.1421: real time      0.1433
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1587: real time      5.1987

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.5791489E-02  (-0.5791509E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6711422 magnetization       0.0003680

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5592
  0.5592

  free energy =  -0.182336571702E+04  energy without entropy=  -0.182336571702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0144: real time      1.0190
    EDDIAG:  cpu time      0.6390: real time      0.6443
  RMM-DIIS:  cpu time      3.1402: real time      3.1714
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2271: real time      5.2713

 eigenvalue-minimisations  :  3117
 total energy-change (2. order) :-0.1953176E-02  (-0.1886530E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6707346 magnetization       0.0001465

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5532
  0.5532  0.5532

  free energy =  -0.182336767019E+04  energy without entropy=  -0.182336767019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2130: real time      0.2179
    SETDIJ:  cpu time      0.9885: real time      1.0184
    EDDIAG:  cpu time      0.6422: real time      0.6478
  RMM-DIIS:  cpu time      2.4910: real time      2.5129
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4734: real time      4.5368

 eigenvalue-minimisations  :  2319
 total energy-change (2. order) :-0.1261502E-03  (-0.1145467E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6707346 magnetization       0.0001465

  free energy =  -0.182336779634E+04  energy without entropy=  -0.182336779634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7130: real time      1.7261
    FORCOR:  cpu time      1.1916: real time      1.1981
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779634 eV

  energy  without entropy=    -1823.36779634  energy(sigma->0) =    -1823.36779634
 
 d Force = 0.6109247E-06[ 0.557E-06, 0.665E-06]  d Energy =-0.2176487E-04 0.224E-04
 d Force =-0.8501913E-04[-0.851E-04,-0.849E-04]  d Ewald  =-0.8501910E-04-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003901    0.001676
  FORCE total and by dimension    0.029021    0.003890
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.972
    WAVPRE:  cpu time      0.4404: real time      0.4928
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135664.65 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6344
     LOOP+:  cpu time     27.2799: real time     27.5731


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1516
    SETDIJ:  cpu time      1.0165: real time      1.0215
     EDDAV:  cpu time      5.2269: real time      5.2710
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5454: real time      6.5969

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.3000993E-02  (-0.9475287E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6714732 magnetization       0.0002040

  free energy =  -0.182336466920E+04  energy without entropy=  -0.182336466920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0327: real time      1.0378
    EDDIAG:  cpu time      0.7264: real time      0.7321
  RMM-DIIS:  cpu time      3.0620: real time      3.0890
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2554: real time      5.2965

 eigenvalue-minimisations  :  3122
 total energy-change (2. order) :-0.2299159E-02  (-0.2298278E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6713986 magnetization       0.0002898

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009

  free energy =  -0.182336696836E+04  energy without entropy=  -0.182336696836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1669: real time      0.1681
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      3.1335: real time      3.1609
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2457: real time      5.2869

 eigenvalue-minimisations  :  3052
 total energy-change (2. order) :-0.7702145E-03  (-0.7445692E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6712249 magnetization       0.0001192

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5857
  0.5857  0.5857

  free energy =  -0.182336773857E+04  energy without entropy=  -0.182336773857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6351: real time      0.6411
  RMM-DIIS:  cpu time      2.3845: real time      2.4391
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3184: real time      4.3863

 eigenvalue-minimisations  :  2171
 total energy-change (2. order) :-0.7598873E-04  (-0.7086161E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6712249 magnetization       0.0001192

  free energy =  -0.182336781456E+04  energy without entropy=  -0.182336781456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1426
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7190: real time      1.7328
    FORCOR:  cpu time      1.1931: real time      1.1990
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781456 eV

  energy  without entropy=    -1823.36781456  energy(sigma->0) =    -1823.36781456
 
 d Force = 0.6868674E-06[ 0.623E-06, 0.750E-06]  d Energy = 0.1821946E-04-0.175E-04
 d Force =-0.1256427E-03[-0.126E-03,-0.126E-03]  d Ewald  =-0.1256431E-03 0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003836    0.001689
  FORCE total and by dimension    0.029247    0.003829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.956
    WAVPRE:  cpu time      0.4359: real time      0.4890
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135665.84 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6307: real time      0.6361
     LOOP+:  cpu time     26.8574: real time     27.1938


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0161: real time      1.0213
     EDDAV:  cpu time      5.1600: real time      5.2037
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4720: real time      6.5235

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1291647E-01  (-0.1060084E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6723701 magnetization       0.0005679

  free energy =  -0.182335482210E+04  energy without entropy=  -0.182335482210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1471
    SETDIJ:  cpu time      1.0398: real time      1.0457
    EDDIAG:  cpu time      0.6497: real time      0.6555
  RMM-DIIS:  cpu time      3.3191: real time      3.3467
    ORTHCH:  cpu time      0.1657: real time      0.1668
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1753: real time      0.1763
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      5.5054: real time      5.5481

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.1015439E-01  (-0.1015406E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6714072 magnetization      -0.0000675

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5131
  0.5131

  free energy =  -0.182336497649E+04  energy without entropy=  -0.182336497649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6367: real time      0.6425
  RMM-DIIS:  cpu time      3.1801: real time      3.2086
    ORTHCH:  cpu time      0.1403: real time      0.1417
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2660: real time      5.3087

 eigenvalue-minimisations  :  3153
 total energy-change (2. order) :-0.2531858E-02  (-0.2467710E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707560 magnetization      -0.0000607

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5328
  0.5328  0.5328

  free energy =  -0.182336750835E+04  energy without entropy=  -0.182336750835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6399: real time      0.6456
  RMM-DIIS:  cpu time      2.5466: real time      2.5691
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6320: real time      4.6686

 eigenvalue-minimisations  :  2367
 total energy-change (2. order) :-0.2684257E-03  (-0.2626897E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6710652 magnetization      -0.0000551

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  0.6807  0.6807  0.4588

  free energy =  -0.182336777678E+04  energy without entropy=  -0.182336777678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      0.9870: real time      1.0201
    EDDIAG:  cpu time      0.6330: real time      0.6385
  RMM-DIIS:  cpu time      2.2679: real time      2.2876
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1726: real time      4.2332

 eigenvalue-minimisations  :  2011
 total energy-change (2. order) :-0.4759467E-04  (-0.4703659E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6710652 magnetization      -0.0000551

  free energy =  -0.182336782437E+04  energy without entropy=  -0.182336782437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7167: real time      1.7301
    FORCOR:  cpu time      1.1906: real time      1.1971
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782437 eV

  energy  without entropy=    -1823.36782437  energy(sigma->0) =    -1823.36782437
 
 d Force = 0.7145788E-06[ 0.618E-06, 0.811E-06]  d Energy = 0.9810123E-05-0.910E-05
 d Force =-0.1645921E-03[-0.165E-03,-0.164E-03]  d Ewald  =-0.1645923E-03 0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2163


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003876    0.001715
  FORCE total and by dimension    0.029697    0.003868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.974
    WAVPRE:  cpu time      0.4475: real time      0.5049
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135667.92 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6326: real time      0.6379
     LOOP+:  cpu time     31.5669: real time     31.8996


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0172: real time      1.0221
     EDDAV:  cpu time      5.3004: real time      5.3821
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0040: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.6164: real time      6.7059

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.1051807E-01  (-0.8454292E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6712458 magnetization       0.0001080

  free energy =  -0.182335725871E+04  energy without entropy=  -0.182335725871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1508
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      1.0467: real time      1.0536
  RMM-DIIS:  cpu time      3.2909: real time      3.3192
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7867: real time      5.8303

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) :-0.7774492E-02  (-0.7773864E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6710451 magnetization       0.0001745

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5424
  0.5424

  free energy =  -0.182336503320E+04  energy without entropy=  -0.182336503320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1492
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6483: real time      0.6540
  RMM-DIIS:  cpu time      3.5303: real time      3.5602
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6253: real time      5.6691

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.2541881E-02  (-0.2465668E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6705612 magnetization       0.0001427

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5383
  0.5383  0.5383

  free energy =  -0.182336757508E+04  energy without entropy=  -0.182336757508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1698: real time      0.1710
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6400: real time      0.6459
  RMM-DIIS:  cpu time      2.8720: real time      2.9788
    ORTHCH:  cpu time      0.1416: real time      0.1430
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9851: real time      5.1063

 eigenvalue-minimisations  :  2553
 total energy-change (2. order) :-0.2024847E-03  (-0.1895214E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709787 magnetization       0.0001047

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.7481  0.7481  0.5015

  free energy =  -0.182336777756E+04  energy without entropy=  -0.182336777756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.6383: real time      0.6437
  RMM-DIIS:  cpu time      2.3237: real time      2.3433
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2607: real time      4.2928

 eigenvalue-minimisations  :  2171
 total energy-change (2. order) :-0.4689571E-04  (-0.4615658E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709787 magnetization       0.0001047

  free energy =  -0.182336782446E+04  energy without entropy=  -0.182336782446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
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   85       -0.000  -0.000  -0.000  -0.000
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   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
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  105        0.000  -0.000   0.000   0.000
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  107       -0.000  -0.000   0.000  -0.000
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  109        0.000   0.000  -0.000   0.000
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  120        0.000   0.000  -0.000   0.000
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  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
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  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
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  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
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  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
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  171        0.000   0.000   0.000   0.000
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  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
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  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
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  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
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  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
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  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7149: real time      1.7289
    FORCOR:  cpu time      1.1923: real time      1.1986
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782446 eV

  energy  without entropy=    -1823.36782446  energy(sigma->0) =    -1823.36782446
 
 d Force = 0.7004226E-06[ 0.594E-06, 0.807E-06]  d Energy = 0.8655479E-07 0.614E-06
 d Force =-0.2028621E-03[-0.203E-03,-0.203E-03]  d Ewald  =-0.2028616E-03-0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003992    0.001730
  FORCE total and by dimension    0.029959    0.003984
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.959
    WAVPRE:  cpu time     13.7864: real time     14.2678
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135669.70 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6320: real time      0.6372
     LOOP+:  cpu time     46.1130: real time     46.9729


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0212: real time      1.0266
     EDDAV:  cpu time      7.6874: real time      7.7871
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1488: real time      0.1497
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      9.0099: real time      9.1174

 eigenvalue-minimisations  :  5238
 total energy-change (2. order) : 0.1282720E+00  (-0.1596566E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6547821 magnetization      -0.0151312

  free energy =  -0.182323950556E+04  energy without entropy=  -0.182323950556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1701
    SETDIJ:  cpu time      1.0156: real time      1.0203
    EDDIAG:  cpu time      0.6501: real time      0.6556
  RMM-DIIS:  cpu time      3.2611: real time      3.2891
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3603: real time      5.4229

 eigenvalue-minimisations  :  3367
 total energy-change (2. order) :-0.1054063E+00  (-0.1054123E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6658154 magnetization      -0.0060545

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4794
  0.4794

  free energy =  -0.182334491189E+04  energy without entropy=  -0.182334491189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1510
    SETDIJ:  cpu time      1.0139: real time      1.0199
    EDDIAG:  cpu time      0.6337: real time      0.6402
  RMM-DIIS:  cpu time      3.5420: real time      3.5847
    ORTHCH:  cpu time      0.1379: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6243: real time      5.6847

 eigenvalue-minimisations  :  3651
 total energy-change (2. order) :-0.1976727E-01  (-0.1756708E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6701760 magnetization      -0.0017452

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5780
  0.5780  0.5780

  free energy =  -0.182336467916E+04  energy without entropy=  -0.182336467916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0141: real time      1.0201
    EDDIAG:  cpu time      0.7723: real time      0.7792
  RMM-DIIS:  cpu time      3.1724: real time      3.2048
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1436: real time      0.1446
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3904: real time      5.4391

 eigenvalue-minimisations  :  3182
 total energy-change (2. order) :-0.2659669E-02  (-0.2443524E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6711365 magnetization      -0.0006406

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.7002  0.7002  0.4557

  free energy =  -0.182336733883E+04  energy without entropy=  -0.182336733883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1487
    SETDIJ:  cpu time      1.0141: real time      1.0201
    EDDIAG:  cpu time      0.6467: real time      0.6531
  RMM-DIIS:  cpu time      2.7120: real time      2.7419
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8063: real time      4.8522

 eigenvalue-minimisations  :  2610
 total energy-change (2. order) :-0.3874109E-03  (-0.3703156E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6714576 magnetization      -0.0003728

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  0.8684  0.8684  0.4822  0.4822

  free energy =  -0.182336772624E+04  energy without entropy=  -0.182336772624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0141: real time      1.0205
    EDDIAG:  cpu time      0.6410: real time      0.6474
  RMM-DIIS:  cpu time      2.3895: real time      2.4224
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3289: real time      4.3771

 eigenvalue-minimisations  :  2225
 total energy-change (2. order) :-0.8412453E-04  (-0.7922788E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6714576 magnetization      -0.0003728

  free energy =  -0.182336781036E+04  energy without entropy=  -0.182336781036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7137: real time      1.7272
    FORCOR:  cpu time      1.1947: real time      1.2004
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781036 eV

  energy  without entropy=    -1823.36781036  energy(sigma->0) =    -1823.36781036
 
 d Force = 0.7024467E-06[ 0.625E-06, 0.779E-06]  d Energy =-0.1409784E-04 0.148E-04
 d Force =-0.2397136E-03[-0.240E-03,-0.240E-03]  d Ewald  =-0.2397129E-03-0.757E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004028    0.001761
  FORCE total and by dimension    0.030503    0.004021
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.971
    WAVPRE:  cpu time      0.4381: real time      0.4880
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135669.92 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6282: real time      0.6331
     LOOP+:  cpu time     40.0367: real time     40.5049


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1516
    SETDIJ:  cpu time      1.0167: real time      1.0219
     EDDAV:  cpu time      7.4925: real time      7.5667
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1477: real time      0.1487
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.8136: real time      8.8956

 eigenvalue-minimisations  :  4884
 total energy-change (2. order) : 0.5597271E-01  (-0.1809124E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6700555 magnetization       0.0023969

  free energy =  -0.182331175353E+04  energy without entropy=  -0.182331175353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6510: real time      0.6566
  RMM-DIIS:  cpu time      3.3564: real time      3.3859
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4529: real time      5.4963

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.4574446E-01  (-0.4574005E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6697730 magnetization       0.0003961

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5235
  0.5235

  free energy =  -0.182335749799E+04  energy without entropy=  -0.182335749799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0142: real time      1.0194
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      3.5508: real time      3.5819
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6377: real time      5.6826

 eigenvalue-minimisations  :  3583
 total energy-change (2. order) :-0.8909812E-02  (-0.8407642E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6690915 magnetization      -0.0003497

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5847
  0.5847  0.5847

  free energy =  -0.182336640780E+04  energy without entropy=  -0.182336640780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0139: real time      1.0192
    EDDIAG:  cpu time      0.6421: real time      0.6478
  RMM-DIIS:  cpu time      3.0892: real time      3.1208
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1486: real time      0.1497
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1826: real time      5.2285

 eigenvalue-minimisations  :  3091
 total energy-change (2. order) :-0.1222092E-02  (-0.1185053E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6700300 magnetization      -0.0003197

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  0.8217  0.8217  0.5318

  free energy =  -0.182336762989E+04  energy without entropy=  -0.182336762989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.6789: real time      2.7021
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6143: real time      4.6501

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.1725095E-03  (-0.1709883E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6700300 magnetization      -0.0003197

  free energy =  -0.182336780240E+04  energy without entropy=  -0.182336780240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1440
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7088: real time      1.7230
    FORCOR:  cpu time      1.1926: real time      1.1986
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780240 eV

  energy  without entropy=    -1823.36780240  energy(sigma->0) =    -1823.36780240
 
 d Force = 0.7374119E-06[ 0.660E-06, 0.814E-06]  d Energy =-0.7958806E-05 0.870E-05
 d Force =-0.2771853E-03[-0.277E-03,-0.277E-03]  d Ewald  =-0.2771858E-03 0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004022    0.001764
  FORCE total and by dimension    0.030557    0.004022
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.901 BETA=-0.902
    WAVPRE:  cpu time      0.4413: real time      0.4894
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135669.42 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6281: real time      0.6332
     LOOP+:  cpu time     35.2008: real time     35.5447


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1478
    SETDIJ:  cpu time      1.0177: real time      1.0227
     EDDAV:  cpu time      7.5128: real time      7.5757
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.8283: real time      8.8989

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.9985069E-01  (-0.6192389E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6741147 magnetization       0.0011201

  free energy =  -0.182326777920E+04  energy without entropy=  -0.182326777920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0152: real time      1.0202
    EDDIAG:  cpu time      0.6476: real time      0.6531
  RMM-DIIS:  cpu time      3.4307: real time      3.4600
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5285: real time      5.5715

 eigenvalue-minimisations  :  3453
 total energy-change (2. order) :-0.8207704E-01  (-0.8211501E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6700259 magnetization       0.0026905

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4900
  0.4900

  free energy =  -0.182334985624E+04  energy without entropy=  -0.182334985624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6414: real time      0.6470
  RMM-DIIS:  cpu time      3.5822: real time      3.6197
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1437: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6703: real time      5.7217

 eigenvalue-minimisations  :  3689
 total energy-change (2. order) :-0.1499319E-01  (-0.1370668E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6675448 magnetization       0.0024334

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5699
  0.5699  0.5699

  free energy =  -0.182336484943E+04  energy without entropy=  -0.182336484943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1829: real time      0.1842
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6351: real time      0.6412
  RMM-DIIS:  cpu time      3.1862: real time      3.2144
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3064: real time      5.3489

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) :-0.2591508E-02  (-0.2512704E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6684893 magnetization       0.0014386

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.7202  0.7202  0.4706

  free energy =  -0.182336744093E+04  energy without entropy=  -0.182336744093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6364: real time      0.6419
  RMM-DIIS:  cpu time      2.9346: real time      2.9593
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0177: real time      5.0561

 eigenvalue-minimisations  :  2787
 total energy-change (2. order) :-0.3349972E-03  (-0.3325556E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6699751 magnetization       0.0008894

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  1.0110  1.0110  0.5327  0.5327

  free energy =  -0.182336777593E+04  energy without entropy=  -0.182336777593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6356: real time      0.6411
  RMM-DIIS:  cpu time      2.3837: real time      2.4039
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3192: real time      4.3525

 eigenvalue-minimisations  :  2242
 total energy-change (2. order) :-0.5073575E-04  (-0.4981421E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6699751 magnetization       0.0008894

  free energy =  -0.182336782667E+04  energy without entropy=  -0.182336782667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7777: real time      1.7940
    FORCOR:  cpu time      1.1924: real time      1.1984
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782667 eV

  energy  without entropy=    -1823.36782667  energy(sigma->0) =    -1823.36782667
 
 d Force = 0.7598093E-06[ 0.680E-06, 0.839E-06]  d Energy = 0.2426531E-04-0.235E-04
 d Force =-0.3119782E-03[-0.312E-03,-0.312E-03]  d Ewald  =-0.3119786E-03 0.378E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004082    0.001788
  FORCE total and by dimension    0.030960    0.004078
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.946
    WAVPRE:  cpu time      0.4304: real time      0.4912
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135669.42 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6321: real time      0.6374
     LOOP+:  cpu time     40.2181: real time     40.6379


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1484
    SETDIJ:  cpu time      1.0183: real time      1.0234
     EDDAV:  cpu time      9.4754: real time      9.5607
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time     10.7923: real time     10.8853

 eigenvalue-minimisations  :  6696
 total energy-change (2. order) : 0.2232405E+00  (-0.3286898E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6481702 magnetization       0.0019123

  free energy =  -0.182314453539E+04  energy without entropy=  -0.182314453539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6514: real time      0.6570
  RMM-DIIS:  cpu time      3.3946: real time      3.4237
    ORTHCH:  cpu time      0.1284: real time      0.1441
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4840: real time      5.5414

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.1837374E+00  (-0.1837683E+00)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6620118 magnetization       0.0024205

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4934
  0.4934

  free energy =  -0.182332827279E+04  energy without entropy=  -0.182332827279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1630
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6350: real time      0.6405
  RMM-DIIS:  cpu time      3.5723: real time      3.6038
    ORTHCH:  cpu time      0.2143: real time      0.2156
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1968: real time      0.2011
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      5.7946: real time      5.8487

 eigenvalue-minimisations  :  3685
 total energy-change (2. order) :-0.3347888E-01  (-0.2996554E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6673720 magnetization       0.0016492

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5796
  0.5796  0.5796

  free energy =  -0.182336175167E+04  energy without entropy=  -0.182336175167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2004: real time      0.2025
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6415: real time      0.6471
  RMM-DIIS:  cpu time      3.4456: real time      3.4759
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5880: real time      5.6329

 eigenvalue-minimisations  :  3486
 total energy-change (2. order) :-0.5266131E-02  (-0.4897158E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6689397 magnetization       0.0009187

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6952  0.6952  0.4532

  free energy =  -0.182336701780E+04  energy without entropy=  -0.182336701780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6366: real time      0.6420
  RMM-DIIS:  cpu time      2.9940: real time      3.0210
    ORTHCH:  cpu time      0.1722: real time      0.1733
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1776: real time      0.1788
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1451: real time      5.1861

 eigenvalue-minimisations  :  2996
 total energy-change (2. order) :-0.6658954E-03  (-0.6398841E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6699507 magnetization       0.0006044

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  0.9184  0.9184  0.4995  0.4995

  free energy =  -0.182336768370E+04  energy without entropy=  -0.182336768370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1700: real time      0.1712
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6396: real time      0.6450
  RMM-DIIS:  cpu time      2.5720: real time      2.5947
    ORTHCH:  cpu time      0.1527: real time      0.1588
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5504: real time      4.5909

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.1186332E-03  (-0.1110066E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6699507 magnetization       0.0006044

  free energy =  -0.182336780233E+04  energy without entropy=  -0.182336780233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7121: real time      1.7255
    FORCOR:  cpu time      1.1927: real time      1.1988
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780233 eV

  energy  without entropy=    -1823.36780233  energy(sigma->0) =    -1823.36780233
 
 d Force = 0.7912432E-06[ 0.723E-06, 0.860E-06]  d Energy =-0.2433728E-04 0.251E-04
 d Force =-0.3424897E-03[-0.343E-03,-0.342E-03]  d Ewald  =-0.3424891E-03-0.633E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004135    0.001804
  FORCE total and by dimension    0.031249    0.004134
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.871 BETA=-0.872
    WAVPRE:  cpu time      0.4369: real time      0.4893
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135669.42 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6293: real time      0.6345
     LOOP+:  cpu time     42.8408: real time     43.2822


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1511
    SETDIJ:  cpu time      1.0172: real time      1.0221
     EDDAV:  cpu time      6.1847: real time      6.2366
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0041: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      7.5044: real time      7.5636

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.1498662E-01  (-0.5173125E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6694018 magnetization      -0.0010146

  free energy =  -0.182335269708E+04  energy without entropy=  -0.182335269708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1700: real time      0.1713
    SETDIJ:  cpu time      1.0158: real time      1.0215
    EDDIAG:  cpu time      0.7071: real time      0.7129
  RMM-DIIS:  cpu time      3.3137: real time      3.3426
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4921: real time      5.5360

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1170561E-01  (-0.1170026E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6705222 magnetization       0.0000837

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369

  free energy =  -0.182336440269E+04  energy without entropy=  -0.182336440269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      3.3679: real time      3.4002
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4533: real time      5.4990

 eigenvalue-minimisations  :  3405
 total energy-change (2. order) :-0.3052727E-02  (-0.2861344E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709916 magnetization       0.0001515

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007  0.7007

  free energy =  -0.182336745542E+04  energy without entropy=  -0.182336745542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6398: real time      0.6454
  RMM-DIIS:  cpu time      2.6958: real time      2.7201
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7825: real time      4.8204

 eigenvalue-minimisations  :  2665
 total energy-change (2. order) :-0.2960488E-03  (-0.2643926E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715785 magnetization       0.0001341

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9487
  1.4797  0.7212  0.6451

  free energy =  -0.182336775147E+04  energy without entropy=  -0.182336775147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1443: real time      0.1498
    SETDIJ:  cpu time      1.0155: real time      1.0208
    EDDIAG:  cpu time      0.6427: real time      0.6484
  RMM-DIIS:  cpu time      2.3845: real time      2.4050
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3248: real time      4.3629

 eigenvalue-minimisations  :  2298
 total energy-change (2. order) :-0.7034710E-04  (-0.6625733E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715785 magnetization       0.0001341

  free energy =  -0.182336782181E+04  energy without entropy=  -0.182336782181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0501: real time      0.0502
    FORNL :  cpu time      1.7105: real time      1.7239
    FORCOR:  cpu time      1.1916: real time      1.1982
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782181 eV

  energy  without entropy=    -1823.36782181  energy(sigma->0) =    -1823.36782181
 
 d Force = 0.7934656E-06[ 0.687E-06, 0.900E-06]  d Energy = 0.1948221E-04-0.187E-04
 d Force =-0.3708845E-03[-0.371E-03,-0.371E-03]  d Ewald  =-0.3708850E-03 0.517E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004078    0.001796
  FORCE total and by dimension    0.031105    0.004078
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.868 BETA=-0.872
    WAVPRE:  cpu time      0.4330: real time      0.4836
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135669.11 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6308: real time      0.6361
     LOOP+:  cpu time     33.0392: real time     33.3602


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      5.1752: real time      5.2277
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1484: real time      0.1493
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4926: real time      6.5528

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7442265E-02  (-0.1477484E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6737613 magnetization      -0.0000885

  free energy =  -0.182336030920E+04  energy without entropy=  -0.182336030920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1483
    SETDIJ:  cpu time      1.0151: real time      1.0200
    EDDIAG:  cpu time      0.7926: real time      0.7987
  RMM-DIIS:  cpu time      3.2845: real time      3.3129
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5251: real time      5.5686

 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.5825826E-02  (-0.5828264E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714251 magnetization       0.0004376

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.182336613503E+04  energy without entropy=  -0.182336613503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6531: real time      0.6590
  RMM-DIIS:  cpu time      3.5074: real time      3.5381
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6068: real time      5.6514

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.1523061E-02  (-0.1469240E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706184 magnetization       0.0001896

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  0.7806  0.7572

  free energy =  -0.182336765809E+04  energy without entropy=  -0.182336765809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1491
    SETDIJ:  cpu time      1.0131: real time      1.0184
    EDDIAG:  cpu time      0.6358: real time      0.6417
  RMM-DIIS:  cpu time      2.5835: real time      2.6085
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5185: real time      4.5571

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1418253E-03  (-0.1343354E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706184 magnetization       0.0001896

  free energy =  -0.182336779991E+04  energy without entropy=  -0.182336779991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1443
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7160: real time      1.7303
    FORCOR:  cpu time      1.1936: real time      1.1995
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779991 eV

  energy  without entropy=    -1823.36779991  energy(sigma->0) =    -1823.36779991
 
 d Force = 0.7799236E-06[ 0.709E-06, 0.851E-06]  d Energy =-0.2189905E-04 0.227E-04
 d Force =-0.3937725E-03[-0.394E-03,-0.394E-03]  d Ewald  =-0.3937721E-03-0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004200    0.001797
  FORCE total and by dimension    0.031123    0.004198
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.944
    WAVPRE:  cpu time      0.4352: real time      0.4917
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135667.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6298: real time      0.6353
     LOOP+:  cpu time     27.6314: real time     27.9230


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1475
    SETDIJ:  cpu time      1.0175: real time      1.0226
     EDDAV:  cpu time      7.1819: real time      7.2529
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.4960: real time      8.5747

 eigenvalue-minimisations  :  4716
 total energy-change (2. order) : 0.4194522E-01  (-0.4007838E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6646206 magnetization      -0.0075189

  free energy =  -0.182332571287E+04  energy without entropy=  -0.182332571287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1699: real time      0.1712
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.7214: real time      0.7273
  RMM-DIIS:  cpu time      3.3313: real time      3.3604
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5241: real time      5.5675

 eigenvalue-minimisations  :  3397
 total energy-change (2. order) :-0.3488492E-01  (-0.3488870E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691178 magnetization      -0.0027713

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  0.4943

  free energy =  -0.182336059779E+04  energy without entropy=  -0.182336059779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1503
    SETDIJ:  cpu time      1.0143: real time      1.0196
    EDDIAG:  cpu time      0.6493: real time      0.6550
  RMM-DIIS:  cpu time      3.3724: real time      3.4023
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4704: real time      5.5145

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.6307446E-02  (-0.5626445E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708477 magnetization      -0.0006284

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5462
  0.5462  0.5462

  free energy =  -0.182336690524E+04  energy without entropy=  -0.182336690524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0138: real time      1.0190
    EDDIAG:  cpu time      0.6378: real time      0.6436
  RMM-DIIS:  cpu time      2.6761: real time      2.7009
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7598: real time      4.7987

 eigenvalue-minimisations  :  2641
 total energy-change (2. order) :-0.7754043E-03  (-0.6933024E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712763 magnetization      -0.0002400

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  0.6906  0.6906  0.4539

  free energy =  -0.182336768064E+04  energy without entropy=  -0.182336768064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6362: real time      0.6417
  RMM-DIIS:  cpu time      2.3950: real time      2.4158
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3302: real time      4.3639

 eigenvalue-minimisations  :  2283
 total energy-change (2. order) :-0.1253262E-03  (-0.1183715E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712763 magnetization      -0.0002400

  free energy =  -0.182336780597E+04  energy without entropy=  -0.182336780597E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.001
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0482: real time      0.0483
    FORNL :  cpu time      1.7174: real time      1.7310
    FORCOR:  cpu time      1.1944: real time      1.2010
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780597 eV

  energy  without entropy=    -1823.36780597  energy(sigma->0) =    -1823.36780597
 
 d Force = 0.7912617E-06[ 0.713E-06, 0.869E-06]  d Energy = 0.6053080E-05-0.526E-05
 d Force =-0.4123591E-03[-0.413E-03,-0.412E-03]  d Ewald  =-0.4123594E-03 0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004237    0.001794
  FORCE total and by dimension    0.031070    0.004234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.920 BETA=-0.922
    WAVPRE:  cpu time      0.4340: real time      0.4957
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135667.17 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6316: real time      0.6367
     LOOP+:  cpu time     34.0707: real time     34.4314


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1485
    SETDIJ:  cpu time      1.0162: real time      1.0214
     EDDAV:  cpu time      5.3352: real time      5.3797
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1488: real time      0.1498
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6524: real time      6.7050

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3137366E-02  (-0.1196702E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713205 magnetization       0.0003120

  free energy =  -0.182336454327E+04  energy without entropy=  -0.182336454327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1487
    SETDIJ:  cpu time      1.0170: real time      1.0221
    EDDIAG:  cpu time      0.6525: real time      0.6579
  RMM-DIIS:  cpu time      3.0141: real time      3.0400
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1493: real time      0.1506
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1200: real time      5.1606

 eigenvalue-minimisations  :  3059
 total energy-change (2. order) :-0.2586352E-02  (-0.2583894E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711138 magnetization       0.0003811

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6481
  0.6481

  free energy =  -0.182336712963E+04  energy without entropy=  -0.182336712963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6348: real time      0.6404
  RMM-DIIS:  cpu time      3.1037: real time      3.1305
    ORTHCH:  cpu time      0.1427: real time      0.1441
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1912: real time      5.2321

 eigenvalue-minimisations  :  2999
 total energy-change (2. order) :-0.6182337E-03  (-0.5731866E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710540 magnetization       0.0001659

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  0.8623  0.7130

  free energy =  -0.182336774786E+04  energy without entropy=  -0.182336774786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0249: real time      1.0316
    EDDIAG:  cpu time      0.6701: real time      0.6757
  RMM-DIIS:  cpu time      2.3306: real time      2.3510
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3107: real time      4.3458

 eigenvalue-minimisations  :  2181
 total energy-change (2. order) :-0.7313010E-04  (-0.6453605E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710540 magnetization       0.0001659

  free energy =  -0.182336782099E+04  energy without entropy=  -0.182336782099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7116: real time      1.7256
    FORCOR:  cpu time      1.1946: real time      1.2007
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782099 eV

  energy  without entropy=    -1823.36782099  energy(sigma->0) =    -1823.36782099
 
 d Force = 0.7803428E-06[ 0.691E-06, 0.870E-06]  d Energy = 0.1502295E-04-0.142E-04
 d Force =-0.4268704E-03[-0.427E-03,-0.427E-03]  d Ewald  =-0.4268699E-03-0.531E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004247    0.001803
  FORCE total and by dimension    0.031230    0.004242
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.963
    WAVPRE:  cpu time      0.4403: real time      0.4952
    FEWALD:  cpu time      0.0092: real time      0.0093

 real space projection operators:
  total allocation   :     135667.17 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6284: real time      0.6335
     LOOP+:  cpu time     26.7645: real time     27.0347


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1469
    SETDIJ:  cpu time      1.0166: real time      1.0215
     EDDAV:  cpu time      8.3216: real time      8.3887
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      9.6326: real time      9.7072

 eigenvalue-minimisations  :  4548
 total energy-change (2. order) : 0.4079289E-01  (-0.1128992E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702966 magnetization       0.0032706

  free energy =  -0.182332695497E+04  energy without entropy=  -0.182332695497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1709: real time      0.1722
    SETDIJ:  cpu time      1.0160: real time      1.0210
    EDDIAG:  cpu time      0.6519: real time      0.6573
  RMM-DIIS:  cpu time      3.2842: real time      3.3131
    ORTHCH:  cpu time      0.1437: real time      0.1449
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4161: real time      5.4590

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.3354802E-01  (-0.3355580E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703561 magnetization       0.0006650

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4994
  0.4994

  free energy =  -0.182336050299E+04  energy without entropy=  -0.182336050299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6812: real time      0.6870
  RMM-DIIS:  cpu time      3.4215: real time      3.4529
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5499: real time      5.5954

 eigenvalue-minimisations  :  3493
 total energy-change (2. order) :-0.6355674E-02  (-0.5964457E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701531 magnetization      -0.0001378

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5893
  0.5893  0.5893

  free energy =  -0.182336685867E+04  energy without entropy=  -0.182336685867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6406: real time      0.6464
  RMM-DIIS:  cpu time      2.9378: real time      2.9636
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1495
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0286: real time      5.0688

 eigenvalue-minimisations  :  2899
 total energy-change (2. order) :-0.8569437E-03  (-0.8203893E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707986 magnetization      -0.0001982

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6630
  0.7514  0.7514  0.4862

  free energy =  -0.182336771561E+04  energy without entropy=  -0.182336771561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6389: real time      0.6445
  RMM-DIIS:  cpu time      2.4725: real time      2.4942
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4097: real time      4.4442

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.1022113E-03  (-0.1001645E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707986 magnetization      -0.0001982

  free energy =  -0.182336781782E+04  energy without entropy=  -0.182336781782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      1.7168: real time      1.7303
    FORCOR:  cpu time      1.1922: real time      1.1983
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781782 eV

  energy  without entropy=    -1823.36781782  energy(sigma->0) =    -1823.36781782
 
 d Force = 0.7700444E-06[ 0.693E-06, 0.847E-06]  d Energy =-0.3168672E-05 0.394E-05
 d Force =-0.4369533E-03[-0.437E-03,-0.437E-03]  d Ewald  =-0.4369536E-03 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004286    0.001811
  FORCE total and by dimension    0.031370    0.004282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.946
    WAVPRE:  cpu time      0.4441: real time      0.5051
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135667.17 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6258: real time      0.6309
     LOOP+:  cpu time     35.5293: real time     35.8887


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1448: real time      0.1465
    SETDIJ:  cpu time      1.0354: real time      1.0448
     EDDAV:  cpu time      5.6935: real time      5.7410
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      7.0285: real time      7.0879

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) : 0.1580942E-01  (-0.1149493E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704854 magnetization      -0.0003359

  free energy =  -0.182335190619E+04  energy without entropy=  -0.182335190619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1594: real time      0.1763
    SETDIJ:  cpu time      1.0133: real time      1.0193
    EDDIAG:  cpu time      0.6555: real time      0.6619
  RMM-DIIS:  cpu time      3.2530: real time      3.2858
    ORTHCH:  cpu time      0.1357: real time      0.1370
       DOS:  cpu time      0.0006: real time      0.0082
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3644: real time      5.4364

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1218080E-01  (-0.1218002E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704580 magnetization       0.0002759

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5236
  0.5236

  free energy =  -0.182336408699E+04  energy without entropy=  -0.182336408699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0144: real time      1.0191
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      3.3571: real time      3.3871
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4440: real time      5.4874

 eigenvalue-minimisations  :  3402
 total energy-change (2. order) :-0.3325965E-02  (-0.3175780E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701406 magnetization       0.0001046

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5788
  0.5788  0.5788

  free energy =  -0.182336741295E+04  energy without entropy=  -0.182336741295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0142: real time      1.0189
    EDDIAG:  cpu time      0.6375: real time      0.6431
  RMM-DIIS:  cpu time      2.7122: real time      2.7362
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7995: real time      4.8370

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.3572096E-03  (-0.3360152E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708057 magnetization       0.0001280

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  0.8146  0.8146  0.5339

  free energy =  -0.182336777016E+04  energy without entropy=  -0.182336777016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0148: real time      1.0198
    EDDIAG:  cpu time      0.6413: real time      0.6469
  RMM-DIIS:  cpu time      2.3626: real time      2.3832
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3043: real time      4.3378

 eigenvalue-minimisations  :  2163
 total energy-change (2. order) :-0.5953684E-04  (-0.5824525E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708057 magnetization       0.0001280

  free energy =  -0.182336782970E+04  energy without entropy=  -0.182336782970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1432
    FORLOC:  cpu time      0.0507: real time      0.0509
    FORNL :  cpu time      1.7110: real time      1.7243
    FORCOR:  cpu time      1.2289: real time      1.2461
    FORHAR:  cpu time      0.0638: real time      0.0641
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782970 eV

  energy  without entropy=    -1823.36782970  energy(sigma->0) =    -1823.36782970
 
 d Force = 0.7665725E-06[ 0.683E-06, 0.850E-06]  d Energy = 0.1187722E-04-0.111E-04
 d Force =-0.4438078E-03[-0.444E-03,-0.444E-03]  d Ewald  =-0.4438077E-03-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2159: real time      1.2222


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004279    0.001804
  FORCE total and by dimension    0.031246    0.004277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.937 BETA=-0.940
    WAVPRE:  cpu time     12.5688: real time     13.0441
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135667.17 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6928: real time      0.6983
     LOOP+:  cpu time     44.6683: real time     45.4632


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1516
    SETDIJ:  cpu time      1.0195: real time      1.0244
     EDDAV:  cpu time      5.1288: real time      5.1735
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1527: real time      0.1536
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4541: real time      6.5063

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.5302967E-02  (-0.8411954E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6724888 magnetization       0.0002765

  free energy =  -0.182336246719E+04  energy without entropy=  -0.182336246719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1957: real time      0.1972
    SETDIJ:  cpu time      1.0155: real time      1.0201
    EDDIAG:  cpu time      0.6529: real time      0.6584
  RMM-DIIS:  cpu time      3.1369: real time      3.1646
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2873: real time      5.3285

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.4102033E-02  (-0.4101827E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716769 magnetization       0.0004448

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5831
  0.5831

  free energy =  -0.182336656923E+04  energy without entropy=  -0.182336656923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6387: real time      0.6441
  RMM-DIIS:  cpu time      3.2082: real time      3.2363
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2962: real time      5.3377

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1125801E-02  (-0.1052793E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712307 magnetization       0.0002456

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5848
  0.5848  0.5848

  free energy =  -0.182336769503E+04  energy without entropy=  -0.182336769503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1729: real time      0.1986
    SETDIJ:  cpu time      1.0145: real time      1.0198
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      2.4116: real time      2.4324
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3766: real time      4.4350

 eigenvalue-minimisations  :  2274
 total energy-change (2. order) :-0.1205384E-03  (-0.1077718E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712307 magnetization       0.0002456

  free energy =  -0.182336781557E+04  energy without entropy=  -0.182336781557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7262: real time      1.7396
    FORCOR:  cpu time      1.1923: real time      1.1985
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781557 eV

  energy  without entropy=    -1823.36781557  energy(sigma->0) =    -1823.36781557
 
 d Force = 0.7347996E-06[ 0.631E-06, 0.838E-06]  d Energy =-0.1413089E-04 0.149E-04
 d Force =-0.4453185E-03[-0.446E-03,-0.445E-03]  d Ewald  =-0.4453185E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004285    0.001802
  FORCE total and by dimension    0.031213    0.004280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
    WAVPRE:  cpu time      0.4272: real time      0.5083
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135666.86 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6305: real time      0.6368
     LOOP+:  cpu time     26.9024: real time     27.2172


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0162: real time      1.0213
     EDDAV:  cpu time      5.1365: real time      5.1803
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4499: real time      6.5014

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3094089E-02  (-0.1662186E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6718570 magnetization       0.0000376

  free energy =  -0.182336460094E+04  energy without entropy=  -0.182336460094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0157: real time      1.0208
    EDDIAG:  cpu time      0.6502: real time      0.6558
  RMM-DIIS:  cpu time      3.0231: real time      3.0496
    ORTHCH:  cpu time      0.1335: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1222: real time      5.1676

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.2470947E-02  (-0.2470980E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712338 magnetization       0.0000825

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  0.5863

  free energy =  -0.182336707189E+04  energy without entropy=  -0.182336707189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.1143: real time      1.1200
    EDDIAG:  cpu time      0.7803: real time      0.7864
  RMM-DIIS:  cpu time      3.0373: real time      3.0644
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3640: real time      5.4061

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.6801984E-03  (-0.6474262E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709212 magnetization       0.0000606

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6029
  0.6029  0.6029

  free energy =  -0.182336775209E+04  energy without entropy=  -0.182336775209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0129: real time      1.0506
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      2.4488: real time      2.4696
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3868: real time      4.4531

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.7174468E-04  (-0.6482040E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709212 magnetization       0.0000606

  free energy =  -0.182336782383E+04  energy without entropy=  -0.182336782383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1449
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7159: real time      1.7293
    FORCOR:  cpu time      1.1910: real time      1.1970
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782383 eV

  energy  without entropy=    -1823.36782383  energy(sigma->0) =    -1823.36782383
 
 d Force = 0.7077121E-06[ 0.625E-06, 0.791E-06]  d Energy = 0.8262767E-05-0.756E-05
 d Force =-0.4411260E-03[-0.441E-03,-0.441E-03]  d Ewald  =-0.4411264E-03 0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004254    0.001804
  FORCE total and by dimension    0.031247    0.004246
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
    WAVPRE:  cpu time      0.4280: real time      0.4880
    FEWALD:  cpu time      0.0065: real time      0.0066

 real space projection operators:
  total allocation   :     135666.23 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6291: real time      0.6342
     LOOP+:  cpu time     26.7985: real time     27.1153


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1507
    SETDIJ:  cpu time      1.0165: real time      1.0215
     EDDAV:  cpu time      5.3651: real time      5.4095
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6804: real time      6.7323

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.2200028E-01  (-0.2056459E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705494 magnetization       0.0022902

  free energy =  -0.182334575181E+04  energy without entropy=  -0.182334575181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1509
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6454: real time      0.6508
  RMM-DIIS:  cpu time      3.0309: real time      3.0570
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0024: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      5.1278: real time      5.1704

 eigenvalue-minimisations  :  3086
 total energy-change (2. order) :-0.1734831E-01  (-0.1735095E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707745 magnetization       0.0014974

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5081
  0.5081

  free energy =  -0.182336310012E+04  energy without entropy=  -0.182336310012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6389: real time      0.6446
  RMM-DIIS:  cpu time      3.1913: real time      3.2191
    ORTHCH:  cpu time      0.1363: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2761: real time      5.3202

 eigenvalue-minimisations  :  3227
 total energy-change (2. order) :-0.4152662E-02  (-0.3874884E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704133 magnetization       0.0007064

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  0.5313  0.5313

  free energy =  -0.182336725278E+04  energy without entropy=  -0.182336725278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1718: real time      0.1732
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6366: real time      0.6422
  RMM-DIIS:  cpu time      2.6667: real time      2.6909
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7750: real time      4.8131

 eigenvalue-minimisations  :  2549
 total energy-change (2. order) :-0.4553316E-03  (-0.4026021E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707926 magnetization       0.0004389

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6926  0.6926  0.4628

  free energy =  -0.182336770811E+04  energy without entropy=  -0.182336770811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1497
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.7429: real time      0.7488
  RMM-DIIS:  cpu time      2.3959: real time      2.4170
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4399: real time      4.4749

 eigenvalue-minimisations  :  2166
 total energy-change (2. order) :-0.1103310E-03  (-0.1054362E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707926 magnetization       0.0004389

  free energy =  -0.182336781845E+04  energy without entropy=  -0.182336781845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1420
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7126: real time      1.7258
    FORCOR:  cpu time      1.1933: real time      1.1991
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781845 eV

  energy  without entropy=    -1823.36781845  energy(sigma->0) =    -1823.36781845
 
 d Force = 0.7194882E-06[ 0.651E-06, 0.788E-06]  d Energy =-0.5384238E-05 0.610E-05
 d Force =-0.4326702E-03[-0.433E-03,-0.432E-03]  d Ewald  =-0.4326697E-03-0.531E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004203    0.001816
  FORCE total and by dimension    0.031459    0.004191
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.037 BETA=-1.040
    WAVPRE:  cpu time      0.4702: real time      0.5450
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135665.48 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6323
     LOOP+:  cpu time     31.8276: real time     32.1529


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1479
    SETDIJ:  cpu time      1.0169: real time      1.0217
     EDDAV:  cpu time      5.5424: real time      5.5929
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1465: real time      0.1494
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.8577: real time      6.9174

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) : 0.1978512E-01  (-0.1666382E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691513 magnetization       0.0027996

  free energy =  -0.182334792299E+04  energy without entropy=  -0.182334792299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6470: real time      0.6524
  RMM-DIIS:  cpu time      3.0019: real time      3.0288
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1502: real time      0.1512
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1009: real time      5.1415

 eigenvalue-minimisations  :  3047
 total energy-change (2. order) :-0.1617820E-01  (-0.1617727E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702361 magnetization       0.0011372

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5248
  0.5248

  free energy =  -0.182336410119E+04  energy without entropy=  -0.182336410119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0150: real time      1.0197
    EDDIAG:  cpu time      0.6414: real time      0.6468
  RMM-DIIS:  cpu time      3.0773: real time      3.1047
    ORTHCH:  cpu time      0.1363: real time      0.1375
       DOS:  cpu time      0.0005: real time      0.0086
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1653: real time      5.2143

 eigenvalue-minimisations  :  3067
 total energy-change (2. order) :-0.3181136E-02  (-0.2949649E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706687 magnetization       0.0003152

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5857
  0.5857  0.5857

  free energy =  -0.182336728233E+04  energy without entropy=  -0.182336728233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0218: real time      1.0274
    EDDIAG:  cpu time      0.6688: real time      0.6744
  RMM-DIIS:  cpu time      2.5326: real time      2.5540
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6562: real time      4.6918

 eigenvalue-minimisations  :  2302
 total energy-change (2. order) :-0.4412831E-03  (-0.3951292E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711126 magnetization       0.0002105

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7074
  0.8036  0.8036  0.5151

  free energy =  -0.182336772361E+04  energy without entropy=  -0.182336772361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1507
    SETDIJ:  cpu time      1.0151: real time      1.0200
    EDDIAG:  cpu time      0.6413: real time      0.6470
  RMM-DIIS:  cpu time      2.2433: real time      2.2629
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1879: real time      4.2204

 eigenvalue-minimisations  :  1978
 total energy-change (2. order) :-0.9835642E-04  (-0.9293177E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711126 magnetization       0.0002105

  free energy =  -0.182336782197E+04  energy without entropy=  -0.182336782197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
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   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
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   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
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   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
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   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
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   89       -0.000   0.000   0.000   0.000
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   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
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   97       -0.000  -0.000  -0.000  -0.000
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  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
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  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
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  128       -0.000   0.000   0.000   0.000
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  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
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  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
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  203       -0.000  -0.000   0.000  -0.000
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  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1435: real time      0.1443
    FORLOC:  cpu time      0.0581: real time      0.0583
    FORNL :  cpu time      1.7090: real time      1.7225
    FORCOR:  cpu time      1.2175: real time      1.2237
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782197 eV

  energy  without entropy=    -1823.36782197  energy(sigma->0) =    -1823.36782197
 
 d Force = 0.7337850E-06[ 0.645E-06, 0.823E-06]  d Energy = 0.3520057E-05-0.279E-05
 d Force =-0.4209776E-03[-0.421E-03,-0.421E-03]  d Ewald  =-0.4209780E-03 0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004089    0.001808
  FORCE total and by dimension    0.031317    0.004074
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.015
    WAVPRE:  cpu time      0.4361: real time      0.4895
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135666.75 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6324
     LOOP+:  cpu time     31.4843: real time     31.7925


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1471
    SETDIJ:  cpu time      1.0170: real time      1.0218
     EDDAV:  cpu time      5.6671: real time      5.7203
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.9787: real time      7.0395

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.1874948E-01  (-0.1709752E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710096 magnetization      -0.0007679

  free energy =  -0.182334897413E+04  energy without entropy=  -0.182334897413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1508
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6444: real time      0.6498
  RMM-DIIS:  cpu time      3.1721: real time      3.2003
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2663: real time      5.3080

 eigenvalue-minimisations  :  3262
 total energy-change (2. order) :-0.1490095E-01  (-0.1489978E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708534 magnetization       0.0005782

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5072
  0.5072

  free energy =  -0.182336387508E+04  energy without entropy=  -0.182336387508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6393: real time      0.6449
  RMM-DIIS:  cpu time      3.3302: real time      3.3589
    ORTHCH:  cpu time      0.1368: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4152: real time      5.4577

 eigenvalue-minimisations  :  3282
 total energy-change (2. order) :-0.3473417E-02  (-0.3318039E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706210 magnetization       0.0005484

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5586
  0.5586  0.5586

  free energy =  -0.182336734849E+04  energy without entropy=  -0.182336734849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1680: real time      0.1692
    SETDIJ:  cpu time      1.0191: real time      1.0237
    EDDIAG:  cpu time      0.7892: real time      0.7951
  RMM-DIIS:  cpu time      2.6723: real time      2.6956
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1497: real time      0.1509
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9396: real time      4.9769

 eigenvalue-minimisations  :  2573
 total energy-change (2. order) :-0.4287756E-03  (-0.4122430E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709308 magnetization       0.0003550

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.7109  0.7109  0.4848

  free energy =  -0.182336777727E+04  energy without entropy=  -0.182336777727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1611: real time      0.1657
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.6516: real time      0.6573
  RMM-DIIS:  cpu time      2.3513: real time      2.3718
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3157: real time      4.3523

 eigenvalue-minimisations  :  2182
 total energy-change (2. order) :-0.5419775E-04  (-0.5305699E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709308 magnetization       0.0003550

  free energy =  -0.182336783147E+04  energy without entropy=  -0.182336783147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7790: real time      1.7932
    FORCOR:  cpu time      1.1923: real time      1.1989
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783147 eV

  energy  without entropy=    -1823.36783147  energy(sigma->0) =    -1823.36783147
 
 d Force = 0.7330885E-06[ 0.645E-06, 0.821E-06]  d Energy = 0.9502197E-05-0.877E-05
 d Force =-0.4051175E-03[-0.405E-03,-0.405E-03]  d Ewald  =-0.4051171E-03-0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2055: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004015    0.001786
  FORCE total and by dimension    0.030934    0.004014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.958
    WAVPRE:  cpu time      0.4365: real time      0.5037
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135668.48 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6323: real time      0.6379
     LOOP+:  cpu time     32.4659: real time     32.7937


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1487
    SETDIJ:  cpu time      1.0167: real time      1.0218
     EDDAV:  cpu time      6.1644: real time      6.2156
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1472: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.4811: real time      7.5400

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) : 0.3025440E-01  (-0.5196142E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713949 magnetization      -0.0000539

  free energy =  -0.182333752287E+04  energy without entropy=  -0.182333752287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1505
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6526: real time      0.6582
  RMM-DIIS:  cpu time      3.1796: real time      3.2074
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2838: real time      5.3257

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.2383203E-01  (-0.2383435E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703655 magnetization      -0.0004916

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5032
  0.5032

  free energy =  -0.182336135490E+04  energy without entropy=  -0.182336135490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0187: real time      1.0245
    EDDIAG:  cpu time      0.6398: real time      0.6454
  RMM-DIIS:  cpu time      3.3839: real time      3.4131
    ORTHCH:  cpu time      0.1394: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4795: real time      5.5234

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5738400E-02  (-0.5453740E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696683 magnetization      -0.0004177

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5395
  0.5395  0.5395

  free energy =  -0.182336709330E+04  energy without entropy=  -0.182336709330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6439: real time      0.6499
  RMM-DIIS:  cpu time      2.8581: real time      2.8830
    ORTHCH:  cpu time      0.1430: real time      0.1443
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9533: real time      4.9925

 eigenvalue-minimisations  :  2827
 total energy-change (2. order) :-0.6113563E-03  (-0.5717606E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701817 magnetization      -0.0002127

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6250
  0.7024  0.7024  0.4700

  free energy =  -0.182336770466E+04  energy without entropy=  -0.182336770466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0143: real time      1.0196
    EDDIAG:  cpu time      0.6866: real time      0.6925
  RMM-DIIS:  cpu time      2.5228: real time      2.5455
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.5090: real time      4.5451

 eigenvalue-minimisations  :  2401
 total energy-change (2. order) :-0.1160220E-03  (-0.1127273E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701817 magnetization      -0.0002127

  free energy =  -0.182336782068E+04  energy without entropy=  -0.182336782068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1433: real time      0.1442
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7592: real time      1.7738
    FORCOR:  cpu time      1.1921: real time      1.1982
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782068 eV

  energy  without entropy=    -1823.36782068  energy(sigma->0) =    -1823.36782068
 
 d Force = 0.6848013E-06[ 0.549E-06, 0.821E-06]  d Energy =-0.1078896E-04 0.115E-04
 d Force =-0.3854225E-03[-0.386E-03,-0.385E-03]  d Ewald  =-0.3854228E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003963    0.001786
  FORCE total and by dimension    0.030932    0.003949
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.038 BETA=-1.043
    WAVPRE:  cpu time      0.4324: real time      0.5101
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135668.68 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6275: real time      0.6326
     LOOP+:  cpu time     33.2326: real time     33.5685


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0185: real time      1.0241
     EDDAV:  cpu time      5.1293: real time      5.1719
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4474: real time      6.4981

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.9007633E-02  (-0.1353029E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712320 magnetization      -0.0003282

  free energy =  -0.182335869702E+04  energy without entropy=  -0.182335869702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1484
    SETDIJ:  cpu time      1.0144: real time      1.0196
    EDDIAG:  cpu time      0.6479: real time      0.6536
  RMM-DIIS:  cpu time      3.0210: real time      3.0477
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1476: real time      0.1487
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1176: real time      5.1597

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.7323187E-02  (-0.7321039E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711636 magnetization       0.0001016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5695
  0.5695

  free energy =  -0.182336602021E+04  energy without entropy=  -0.182336602021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1732: real time      0.1744
    SETDIJ:  cpu time      1.0197: real time      1.0247
    EDDIAG:  cpu time      0.7284: real time      0.7344
  RMM-DIIS:  cpu time      3.0991: real time      3.1263
    ORTHCH:  cpu time      0.1407: real time      0.1434
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3099: real time      5.3529

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1566044E-02  (-0.1472889E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710134 magnetization       0.0000872

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368  0.6368

  free energy =  -0.182336758626E+04  energy without entropy=  -0.182336758626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1670: real time      0.1718
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6500: real time      0.6556
  RMM-DIIS:  cpu time      2.5794: real time      2.6017
    ORTHCH:  cpu time      0.1711: real time      0.1722
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.1499: real time      0.1508
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7384: real time      4.7779

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.2117861E-03  (-0.1938665E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712605 magnetization       0.0000440

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  0.8708  0.8708  0.5620

  free energy =  -0.182336779804E+04  energy without entropy=  -0.182336779804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1485
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.6411: real time      0.6467
  RMM-DIIS:  cpu time      2.2571: real time      2.2775
    ORTHCH:  cpu time      0.1409: real time      0.1421
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2005: real time      4.2339

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3940879E-04  (-0.3765159E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712605 magnetization       0.0000440

  free energy =  -0.182336783745E+04  energy without entropy=  -0.182336783745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7112: real time      1.7251
    FORCOR:  cpu time      1.1925: real time      1.1989
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783745 eV

  energy  without entropy=    -1823.36783745  energy(sigma->0) =    -1823.36783745
 
 d Force = 0.6526863E-06[ 0.570E-06, 0.735E-06]  d Energy = 0.1677077E-04-0.161E-04
 d Force =-0.3590831E-03[-0.359E-03,-0.359E-03]  d Ewald  =-0.3590830E-03-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2162


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003874    0.001783
  FORCE total and by dimension    0.030884    0.003872
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367837  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.019
    WAVPRE:  cpu time      0.4394: real time      0.5015
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135669.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6294: real time      0.6347
     LOOP+:  cpu time     31.3169: real time     31.6279


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0175: real time      1.0230
     EDDAV:  cpu time      5.1115: real time      5.1540
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1493: real time      0.1503
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4281: real time      6.4787

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.4359085E-02  (-0.1268302E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6725867 magnetization       0.0000251

  free energy =  -0.182336343896E+04  energy without entropy=  -0.182336343896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1524
    SETDIJ:  cpu time      1.3376: real time      1.3442
    EDDIAG:  cpu time      1.7054: real time      1.7177
  RMM-DIIS:  cpu time      3.1117: real time      3.1456
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5912: real time      6.6474

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.3378291E-02  (-0.3377668E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715425 magnetization      -0.0000474

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6053
  0.6053

  free energy =  -0.182336681725E+04  energy without entropy=  -0.182336681725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6435: real time      0.6493
  RMM-DIIS:  cpu time      3.1264: real time      3.1542
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2176: real time      5.2592

 eigenvalue-minimisations  :  3065
 total energy-change (2. order) :-0.9258249E-03  (-0.8841262E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710425 magnetization       0.0000034

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106  0.6106

  free energy =  -0.182336774307E+04  energy without entropy=  -0.182336774307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0239: real time      1.0291
    EDDIAG:  cpu time      0.7302: real time      0.7358
  RMM-DIIS:  cpu time      2.3693: real time      2.3896
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4099: real time      4.4432

 eigenvalue-minimisations  :  2175
 total energy-change (2. order) :-0.8196022E-04  (-0.7372861E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710425 magnetization       0.0000034

  free energy =  -0.182336782503E+04  energy without entropy=  -0.182336782503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0489: real time      0.0496
    FORNL :  cpu time      1.7788: real time      1.7979
    FORCOR:  cpu time      1.1921: real time      1.1982
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782503 eV

  energy  without entropy=    -1823.36782503  energy(sigma->0) =    -1823.36782503
 
 d Force = 0.6964266E-06[ 0.630E-06, 0.763E-06]  d Energy =-0.1241822E-04 0.131E-04
 d Force =-0.3277088E-03[-0.328E-03,-0.327E-03]  d Ewald  =-0.3277090E-03 0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003837    0.001765
  FORCE total and by dimension    0.030578    0.003737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.968
    WAVPRE:  cpu time      0.4350: real time      0.4898
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135670.77 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6322: real time      0.6378
     LOOP+:  cpu time     28.1966: real time     28.4835


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1510
    SETDIJ:  cpu time      1.0169: real time      1.0220
     EDDAV:  cpu time      5.0468: real time      5.0892
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1505: real time      0.1514
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.3692: real time      6.4192

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5349547E-02  (-0.1129793E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6728288 magnetization      -0.0000082

  free energy =  -0.182336239352E+04  energy without entropy=  -0.182336239352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0140: real time      1.0196
    EDDIAG:  cpu time      0.6534: real time      0.6590
  RMM-DIIS:  cpu time      3.1050: real time      3.1341
    ORTHCH:  cpu time      0.1402: real time      0.1415
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2083: real time      5.2522

 eigenvalue-minimisations  :  3124
 total energy-change (2. order) :-0.4000613E-02  (-0.4001144E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714124 magnetization       0.0002058

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5496
  0.5496

  free energy =  -0.182336639414E+04  energy without entropy=  -0.182336639414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1815: real time      0.1828
    SETDIJ:  cpu time      1.0162: real time      1.0212
    EDDIAG:  cpu time      0.7342: real time      0.7400
  RMM-DIIS:  cpu time      3.2713: real time      3.3003
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4893: real time      5.5324

 eigenvalue-minimisations  :  3236
 total energy-change (2. order) :-0.1338161E-02  (-0.1311171E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705809 magnetization       0.0000629

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  0.5390  0.5390

  free energy =  -0.182336773230E+04  energy without entropy=  -0.182336773230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1745: real time      0.1804
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6429: real time      0.6488
  RMM-DIIS:  cpu time      2.4425: real time      2.4627
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4120: real time      4.4501

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.9204404E-04  (-0.8806416E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705809 magnetization       0.0000629

  free energy =  -0.182336782434E+04  energy without entropy=  -0.182336782434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7086: real time      1.7228
    FORCOR:  cpu time      1.1929: real time      1.1988
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782434 eV

  energy  without entropy=    -1823.36782434  energy(sigma->0) =    -1823.36782434
 
 d Force = 0.7713182E-06[ 0.722E-06, 0.821E-06]  d Energy =-0.6892806E-06 0.146E-05
 d Force =-0.2946367E-03[-0.295E-03,-0.294E-03]  d Ewald  =-0.2946364E-03-0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2188: real time      1.2255


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003772    0.001737
  FORCE total and by dimension    0.030093    0.003664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.4391: real time      0.4992
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135671.99 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6326
     LOOP+:  cpu time     26.9713: real time     27.2443


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1512
    SETDIJ:  cpu time      1.0166: real time      1.0214
     EDDAV:  cpu time      7.1208: real time      7.1801
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.4354: real time      8.5020

 eigenvalue-minimisations  :  4818
 total energy-change (2. order) : 0.3168014E+00  (-0.1797472E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6663753 magnetization      -0.0043302

  free energy =  -0.182305093088E+04  energy without entropy=  -0.182305093088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6476: real time      0.6531
  RMM-DIIS:  cpu time      3.3168: real time      3.3900
    ORTHCH:  cpu time      0.1456: real time      0.1467
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4218: real time      5.5088

 eigenvalue-minimisations  :  3397
 total energy-change (2. order) :-0.2562211E+00  (-0.2562580E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6657010 magnetization       0.0028288

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4752
  0.4752

  free energy =  -0.182330715194E+04  energy without entropy=  -0.182330715194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0142: real time      1.0196
    EDDIAG:  cpu time      0.8151: real time      0.8212
  RMM-DIIS:  cpu time      3.5590: real time      3.5911
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8214: real time      5.8680

 eigenvalue-minimisations  :  3652
 total energy-change (2. order) :-0.5301559E-01  (-0.4326886E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6646221 magnetization       0.0034395

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  0.5295  0.5295

  free energy =  -0.182336016753E+04  energy without entropy=  -0.182336016753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0146: real time      1.0195
    EDDIAG:  cpu time      0.6373: real time      0.6430
  RMM-DIIS:  cpu time      3.1473: real time      3.1746
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2306: real time      5.2717

 eigenvalue-minimisations  :  3194
 total energy-change (2. order) :-0.6624624E-02  (-0.6034666E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6665198 magnetization       0.0025917

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5695
  0.6427  0.6427  0.4232

  free energy =  -0.182336679216E+04  energy without entropy=  -0.182336679216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6435: real time      0.6492
  RMM-DIIS:  cpu time      2.8960: real time      2.9236
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9875: real time      5.0291

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) :-0.8754592E-03  (-0.8464358E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6681405 magnetization       0.0018031

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.8219  0.8219  0.4594  0.4594

  free energy =  -0.182336766762E+04  energy without entropy=  -0.182336766762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1516
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6367: real time      0.6423
  RMM-DIIS:  cpu time      2.5473: real time      2.5692
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4873: real time      4.5224

 eigenvalue-minimisations  :  2492
 total energy-change (2. order) :-0.1418277E-03  (-0.1334299E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6681405 magnetization       0.0018031

  free energy =  -0.182336780945E+04  energy without entropy=  -0.182336780945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.003  -0.000   0.002
 
    CHARGE:  cpu time      0.1413: real time      0.1423
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7151: real time      1.7294
    FORCOR:  cpu time      1.1925: real time      1.1988
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780945 eV

  energy  without entropy=    -1823.36780945  energy(sigma->0) =    -1823.36780945
 
 d Force = 0.8686836E-06[ 0.826E-06, 0.912E-06]  d Energy =-0.1489713E-04 0.158E-04
 d Force =-0.2578679E-03[-0.258E-03,-0.258E-03]  d Ewald  =-0.2578677E-03-0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2107: real time      1.2171


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003783    0.001729
  FORCE total and by dimension    0.029943    0.003746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time     12.7139: real time     13.2091
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135672.50 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6309: real time      0.6361
     LOOP+:  cpu time     52.1527: real time     53.0158


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1497
    SETDIJ:  cpu time      1.0188: real time      1.0239
     EDDAV:  cpu time      5.5458: real time      5.5936
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      6.8646: real time      6.9202

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) : 0.1611222E-01  (-0.1672987E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6684879 magnetization       0.0017818

  free energy =  -0.182335155540E+04  energy without entropy=  -0.182335155540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1591: real time      0.1783
    SETDIJ:  cpu time      1.0140: real time      1.0195
    EDDIAG:  cpu time      0.6484: real time      0.6541
  RMM-DIIS:  cpu time      3.3394: real time      3.3693
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1431: real time      0.1440
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4445: real time      5.5068

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.1254987E-01  (-0.1252309E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698691 magnetization       0.0012511

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.182336410527E+04  energy without entropy=  -0.182336410527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.6371: real time      0.6427
  RMM-DIIS:  cpu time      4.6961: real time      4.7317
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.7814: real time      6.8308

 eigenvalue-minimisations  :  3636
 total energy-change (2. order) :-0.3306689E-02  (-0.3076811E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706093 magnetization       0.0006156

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8523
  1.0558  0.6488

  free energy =  -0.182336741196E+04  energy without entropy=  -0.182336741196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0080: real time      1.0203
    EDDIAG:  cpu time      0.6371: real time      0.6426
  RMM-DIIS:  cpu time      4.0290: real time      4.0593
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.1071: real time      6.1585

 eigenvalue-minimisations  :  2822
 total energy-change (2. order) :-0.3381262E-03  (-0.3012865E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717487 magnetization       0.0002570

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0343
  1.7781  0.6991  0.6257

  free energy =  -0.182336775009E+04  energy without entropy=  -0.182336775009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0139: real time      1.0193
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      2.4324: real time      2.4533
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3684: real time      4.4025

 eigenvalue-minimisations  :  2313
 total energy-change (2. order) :-0.8098357E-04  (-0.7730717E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717487 magnetization       0.0002570

  free energy =  -0.182336783107E+04  energy without entropy=  -0.182336783107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
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   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
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   84       -0.000  -0.000  -0.000  -0.000
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   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
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  104       -0.000  -0.000  -0.000  -0.000
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  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
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  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
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  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
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  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
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  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
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  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
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  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
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  169       -0.000   0.000   0.000   0.000
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  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
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  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
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  206        0.000  -0.000   0.000  -0.000
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  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1434
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7391: real time      1.7535
    FORCOR:  cpu time      1.1964: real time      1.2026
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783107 eV

  energy  without entropy=    -1823.36783107  energy(sigma->0) =    -1823.36783107
 
 d Force = 0.9093441E-06[ 0.797E-06, 0.102E-05]  d Energy = 0.2162651E-04-0.207E-04
 d Force =-0.2198020E-03[-0.220E-03,-0.219E-03]  d Ewald  =-0.2198024E-03 0.466E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003582    0.001696
  FORCE total and by dimension    0.029370    0.003449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.955
    WAVPRE:  cpu time      0.4451: real time      0.4890
    FEWALD:  cpu time      0.0175: real time      0.0176

 real space projection operators:
  total allocation   :     135672.60 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6669: real time      0.6721
     LOOP+:  cpu time     35.1441: real time     35.4905


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1491
    SETDIJ:  cpu time      1.0183: real time      1.0233
     EDDAV:  cpu time      5.3474: real time      5.3919
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1468: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.6644: real time      6.7165

 eigenvalue-minimisations  :  3330
 total energy-change (2. order) : 0.2110337E-01  (-0.2572630E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6760914 magnetization      -0.0027402

  free energy =  -0.182334664672E+04  energy without entropy=  -0.182334664672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1517
    SETDIJ:  cpu time      1.0144: real time      1.0196
    EDDIAG:  cpu time      0.6510: real time      0.6567
  RMM-DIIS:  cpu time      3.3371: real time      3.3662
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4390: real time      5.4824

 eigenvalue-minimisations  :  3445
 total energy-change (2. order) :-0.1687829E-01  (-0.1687042E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710163 magnetization      -0.0001193

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6814
  0.6814

  free energy =  -0.182336352501E+04  energy without entropy=  -0.182336352501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6380: real time      0.6436
  RMM-DIIS:  cpu time      3.6067: real time      3.6462
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6926: real time      5.7464

 eigenvalue-minimisations  :  3620
 total energy-change (2. order) :-0.3784798E-02  (-0.3541000E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697413 magnetization       0.0000895

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  0.7697  0.7697

  free energy =  -0.182336730981E+04  energy without entropy=  -0.182336730981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0152: real time      1.0201
    EDDIAG:  cpu time      0.6417: real time      0.6473
  RMM-DIIS:  cpu time      2.8766: real time      2.9015
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9668: real time      5.0055

 eigenvalue-minimisations  :  2847
 total energy-change (2. order) :-0.4182772E-03  (-0.3789040E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708314 magnetization       0.0000303

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0074
  1.6493  0.7251  0.6478

  free energy =  -0.182336772809E+04  energy without entropy=  -0.182336772809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0139: real time      1.0192
    EDDIAG:  cpu time      0.6361: real time      0.6416
  RMM-DIIS:  cpu time      2.4770: real time      2.4985
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4132: real time      4.4476

 eigenvalue-minimisations  :  2335
 total energy-change (2. order) :-0.9703891E-04  (-0.9293640E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708314 magnetization       0.0000303

  free energy =  -0.182336782513E+04  energy without entropy=  -0.182336782513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1423
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7506: real time      1.7649
    FORCOR:  cpu time      1.1938: real time      1.2000
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782513 eV

  energy  without entropy=    -1823.36782513  energy(sigma->0) =    -1823.36782513
 
 d Force = 0.9094754E-06[ 0.833E-06, 0.986E-06]  d Energy =-0.5946196E-05 0.686E-05
 d Force =-0.1788485E-03[-0.179E-03,-0.178E-03]  d Ewald  =-0.1788482E-03-0.378E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003474    0.001674
  FORCE total and by dimension    0.029003    0.003323
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
    WAVPRE:  cpu time      0.4291: real time      0.4847
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135672.54 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6332: real time      0.6382
     LOOP+:  cpu time     32.7148: real time     33.0337


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1499
    SETDIJ:  cpu time      1.0167: real time      1.0217
     EDDAV:  cpu time      6.4882: real time      6.5417
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1516: real time      0.1525
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.8106: real time      7.8717

 eigenvalue-minimisations  :  4278
 total energy-change (2. order) : 0.3051416E-01  (-0.7765388E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704753 magnetization       0.0003948

  free energy =  -0.182333721393E+04  energy without entropy=  -0.182333721393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1767: real time      0.1784
    SETDIJ:  cpu time      1.0151: real time      1.0199
    EDDIAG:  cpu time      0.6489: real time      0.6546
  RMM-DIIS:  cpu time      3.2978: real time      3.3672
    ORTHCH:  cpu time      0.1399: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4268: real time      5.5105

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.2478850E-01  (-0.2478749E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699096 magnetization       0.0019539

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5184
  0.5184

  free energy =  -0.182336200243E+04  energy without entropy=  -0.182336200243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6430: real time      0.6485
  RMM-DIIS:  cpu time      3.1545: real time      3.1825
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2446: real time      5.2865

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.5091433E-02  (-0.4734633E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696427 magnetization       0.0012530

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5534
  0.5534  0.5534

  free energy =  -0.182336709386E+04  energy without entropy=  -0.182336709386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6371: real time      0.6426
  RMM-DIIS:  cpu time      2.8164: real time      2.8395
    ORTHCH:  cpu time      0.1421: real time      0.1441
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9048: real time      4.9424

 eigenvalue-minimisations  :  2689
 total energy-change (2. order) :-0.6292299E-03  (-0.5929964E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701928 magnetization       0.0008619

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.7739  0.7739  0.5027

  free energy =  -0.182336772309E+04  energy without entropy=  -0.182336772309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6346: real time      0.6403
  RMM-DIIS:  cpu time      2.4556: real time      2.4770
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3901: real time      4.4244

 eigenvalue-minimisations  :  2333
 total energy-change (2. order) :-0.1036668E-03  (-0.1017952E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701928 magnetization       0.0008619

  free energy =  -0.182336782676E+04  energy without entropy=  -0.182336782676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001   0.000   0.001
 
    CHARGE:  cpu time      0.1423: real time      0.1431
    FORLOC:  cpu time      0.0506: real time      0.0509
    FORNL :  cpu time      1.7177: real time      1.7311
    FORCOR:  cpu time      1.1914: real time      1.1981
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782676 eV

  energy  without entropy=    -1823.36782676  energy(sigma->0) =    -1823.36782676
 
 d Force = 0.9786118E-06[ 0.937E-06, 0.102E-05]  d Energy = 0.1634471E-05-0.656E-06
 d Force =-0.1357786E-03[-0.136E-03,-0.135E-03]  d Ewald  =-0.1357782E-03-0.378E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003394    0.001639
  FORCE total and by dimension    0.028383    0.003281
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.965
    WAVPRE:  cpu time      0.4353: real time      0.4868
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135672.83 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6313: real time      0.6365
     LOOP+:  cpu time     33.2666: real time     33.6378


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1495
    SETDIJ:  cpu time      1.0161: real time      1.0212
     EDDAV:  cpu time      5.2982: real time      5.3419
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1470: real time      0.1483
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.6136: real time      6.6655

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.8905364E-02  (-0.1815258E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714528 magnetization       0.0009578

  free energy =  -0.182335881773E+04  energy without entropy=  -0.182335881773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1501
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.7381: real time      0.7449
  RMM-DIIS:  cpu time      3.2621: real time      3.2893
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4481: real time      5.4916

 eigenvalue-minimisations  :  3189
 total energy-change (2. order) :-0.6838218E-02  (-0.6838762E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710748 magnetization       0.0002391

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5227
  0.5227

  free energy =  -0.182336565595E+04  energy without entropy=  -0.182336565595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0158: real time      1.0208
    EDDIAG:  cpu time      0.6426: real time      0.6482
  RMM-DIIS:  cpu time      3.2508: real time      3.2822
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3420: real time      5.3872

 eigenvalue-minimisations  :  3245
 total energy-change (2. order) :-0.1982454E-02  (-0.1916368E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708204 magnetization       0.0001444

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5518
  0.5518  0.5518

  free energy =  -0.182336763840E+04  energy without entropy=  -0.182336763840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.7323: real time      0.7380
  RMM-DIIS:  cpu time      2.4946: real time      2.5170
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5280: real time      4.5632

 eigenvalue-minimisations  :  2358
 total energy-change (2. order) :-0.1689563E-03  (-0.1597289E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708204 magnetization       0.0001444

  free energy =  -0.182336780736E+04  energy without entropy=  -0.182336780736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7573: real time      1.7711
    FORCOR:  cpu time      1.1915: real time      1.1970
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780736 eV

  energy  without entropy=    -1823.36780736  energy(sigma->0) =    -1823.36780736
 
 d Force = 0.1041592E-05[ 0.965E-06, 0.112E-05]  d Energy =-0.1940201E-04 0.204E-04
 d Force =-0.9233902E-04[-0.929E-04,-0.918E-04]  d Ewald  =-0.9233935E-04 0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003297    0.001607
  FORCE total and by dimension    0.027838    0.003219
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.964
    WAVPRE:  cpu time      0.4348: real time      0.4917
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135673.24 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6363
     LOOP+:  cpu time     27.4604: real time     27.7606


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0174: real time      1.0222
     EDDAV:  cpu time      5.1065: real time      5.1478
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.4230: real time      6.4717

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.9200561E-02  (-0.1437701E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6726858 magnetization      -0.0004323

  free energy =  -0.182335843784E+04  energy without entropy=  -0.182335843784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1778: real time      0.1792
    SETDIJ:  cpu time      1.0153: real time      1.0201
    EDDIAG:  cpu time      0.6479: real time      0.6533
  RMM-DIIS:  cpu time      3.1850: real time      3.2122
    ORTHCH:  cpu time      0.1362: real time      0.1394
       DOS:  cpu time      0.0005: real time      0.0051
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3104: real time      5.3579

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.7097120E-02  (-0.7097231E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711552 magnetization      -0.0001629

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5643
  0.5643

  free energy =  -0.182336553496E+04  energy without entropy=  -0.182336553496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1695
    SETDIJ:  cpu time      1.0145: real time      1.0190
    EDDIAG:  cpu time      0.6555: real time      0.6610
  RMM-DIIS:  cpu time      3.3171: real time      3.3500
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1470: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4428: real time      5.4889

 eigenvalue-minimisations  :  3349
 total energy-change (2. order) :-0.2101576E-02  (-0.2033316E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703990 magnetization       0.0000188

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5311
  0.5311  0.5311

  free energy =  -0.182336763654E+04  energy without entropy=  -0.182336763654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      2.5569: real time      2.5789
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4960: real time      4.5307

 eigenvalue-minimisations  :  2404
 total energy-change (2. order) :-0.1705484E-03  (-0.1592711E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703990 magnetization       0.0000188

  free energy =  -0.182336780709E+04  energy without entropy=  -0.182336780709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1442
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7156: real time      1.7292
    FORCOR:  cpu time      1.2284: real time      1.2387
    FORHAR:  cpu time      0.0788: real time      0.0800
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780709 eV

  energy  without entropy=    -1823.36780709  energy(sigma->0) =    -1823.36780709
 
 d Force = 0.1052987E-05[ 0.965E-06, 0.114E-05]  d Energy =-0.2731540E-06 0.133E-05
 d Force =-0.4836388E-04[-0.490E-04,-0.477E-04]  d Ewald  =-0.4836428E-04 0.400E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003262    0.001568
  FORCE total and by dimension    0.027167    0.003179
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.976
    WAVPRE:  cpu time      0.4360: real time      0.4878
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135673.74 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6320: real time      0.6372
     LOOP+:  cpu time     27.2168: real time     27.5003


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0166: real time      1.0214
     EDDAV:  cpu time      5.0352: real time      5.0769
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1510: real time      0.1519
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3534: real time      6.4024

 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1173647E-01  (-0.1586649E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711203 magnetization       0.0005100

  free energy =  -0.182335590007E+04  energy without entropy=  -0.182335590007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0141: real time      1.0193
    EDDIAG:  cpu time      0.6533: real time      0.6587
  RMM-DIIS:  cpu time      3.1152: real time      3.1432
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2200: real time      5.2618

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.9050229E-02  (-0.9048619E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709987 magnetization       0.0008712

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5603
  0.5603

  free energy =  -0.182336495030E+04  energy without entropy=  -0.182336495030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0141: real time      1.0222
    EDDIAG:  cpu time      0.7851: real time      0.8010
  RMM-DIIS:  cpu time      3.3806: real time      3.4133
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6125: real time      5.6725

 eigenvalue-minimisations  :  3341
 total energy-change (2. order) :-0.2544485E-02  (-0.2420756E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705580 magnetization       0.0003340

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5751
  0.5751  0.5751

  free energy =  -0.182336749478E+04  energy without entropy=  -0.182336749478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0155: real time      1.0202
    EDDIAG:  cpu time      0.6420: real time      0.6476
  RMM-DIIS:  cpu time      2.6018: real time      2.6250
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1469: real time      0.1480
    MIXING:  cpu time      0.0025: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      4.6950: real time      4.7349

 eigenvalue-minimisations  :  2521
 total energy-change (2. order) :-0.2847875E-03  (-0.2624069E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709288 magnetization       0.0002239

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7182
  0.8147  0.8147  0.5251

  free energy =  -0.182336777957E+04  energy without entropy=  -0.182336777957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.7168: real time      0.7225
  RMM-DIIS:  cpu time      2.3847: real time      2.4051
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4010: real time      4.4338

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.6185204E-04  (-0.5992905E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709288 magnetization       0.0002239

  free energy =  -0.182336784142E+04  energy without entropy=  -0.182336784142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1426
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7847: real time      1.8022
    FORCOR:  cpu time      1.1945: real time      1.2001
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784142 eV

  energy  without entropy=    -1823.36784142  energy(sigma->0) =    -1823.36784142
 
 d Force = 0.1038397E-05[ 0.943E-06, 0.113E-05]  d Energy = 0.3433935E-04-0.333E-04
 d Force =-0.3532585E-05[-0.423E-05,-0.284E-05]  d Ewald  =-0.3532841E-05 0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2106: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003047    0.001520
  FORCE total and by dimension    0.026325    0.002975
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367841  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.931
    WAVPRE:  cpu time      0.4316: real time      0.4834
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135674.43 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6291: real time      0.6342
     LOOP+:  cpu time     31.8386: real time     32.1788


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0188: real time      1.0237
     EDDAV:  cpu time      5.4104: real time      5.4556
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1486: real time      0.1502
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.7312: real time      6.7847

 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.2842293E-01  (-0.4234889E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713479 magnetization       0.0006443

  free energy =  -0.182333935664E+04  energy without entropy=  -0.182333935664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0141: real time      1.0188
    EDDIAG:  cpu time      0.6528: real time      0.6584
  RMM-DIIS:  cpu time      4.2526: real time      4.3150
    ORTHCH:  cpu time      0.2109: real time      0.2122
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1686: real time      0.1696
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4523: real time      6.5286

 eigenvalue-minimisations  :  3331
 total energy-change (2. order) :-0.2208703E-01  (-0.2209137E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707049 magnetization       0.0002391

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5248
  0.5248

  free energy =  -0.182336144367E+04  energy without entropy=  -0.182336144367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1750: real time      0.1763
    SETDIJ:  cpu time      1.0154: real time      1.0202
    EDDIAG:  cpu time      0.6470: real time      0.6525
  RMM-DIIS:  cpu time      3.5081: real time      3.5399
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1456: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6320: real time      5.6773

 eigenvalue-minimisations  :  3577
 total energy-change (2. order) :-0.5580489E-02  (-0.5234689E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700786 magnetization       0.0002071

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5598
  0.5598  0.5598

  free energy =  -0.182336702416E+04  energy without entropy=  -0.182336702416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0144: real time      1.0189
    EDDIAG:  cpu time      0.6484: real time      0.6538
  RMM-DIIS:  cpu time      2.9449: real time      2.9702
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0387: real time      5.0772

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) :-0.6878932E-03  (-0.6309926E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705408 magnetization       0.0000984

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6282
  0.7070  0.7070  0.4705

  free energy =  -0.182336771205E+04  energy without entropy=  -0.182336771205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1511: real time      0.1523
    SETDIJ:  cpu time      1.0188: real time      1.0240
    EDDIAG:  cpu time      0.6915: real time      0.6972
  RMM-DIIS:  cpu time      2.6002: real time      2.6219
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5997: real time      4.6345

 eigenvalue-minimisations  :  2434
 total energy-change (2. order) :-0.1128985E-03  (-0.1081100E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705408 magnetization       0.0000984

  free energy =  -0.182336782495E+04  energy without entropy=  -0.182336782495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1426
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7137: real time      1.7279
    FORCOR:  cpu time      1.1925: real time      1.1982
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782495 eV

  energy  without entropy=    -1823.36782495  energy(sigma->0) =    -1823.36782495
 
 d Force = 0.1015094E-05[ 0.932E-06, 0.110E-05]  d Energy =-0.1647332E-04 0.175E-04
 d Force = 0.4132634E-04[ 0.406E-04, 0.421E-04]  d Ewald  = 0.4132713E-04-0.786E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002901    0.001477
  FORCE total and by dimension    0.025588    0.002835
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.922 BETA=-0.923
    WAVPRE:  cpu time      0.4368: real time      0.4913
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135674.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6291: real time      0.6343
     LOOP+:  cpu time     33.9388: real time     34.2813


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1469
    SETDIJ:  cpu time      1.0162: real time      1.0209
     EDDAV:  cpu time      5.1877: real time      5.2298
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1781: real time      0.1797
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.5322: real time      6.5821

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.8481886E-02  (-0.1308691E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710982 magnetization       0.0003961

  free energy =  -0.182335923017E+04  energy without entropy=  -0.182335923017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0153: real time      1.0205
    EDDIAG:  cpu time      0.9415: real time      0.9504
  RMM-DIIS:  cpu time      3.0963: real time      3.1230
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4876: real time      5.5316

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) :-0.6792754E-02  (-0.6791538E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707894 magnetization      -0.0000470

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5843
  0.5843

  free energy =  -0.182336602292E+04  energy without entropy=  -0.182336602292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0147: real time      1.0193
    EDDIAG:  cpu time      0.6503: real time      0.6565
  RMM-DIIS:  cpu time      3.1958: real time      3.2236
    ORTHCH:  cpu time      0.2094: real time      0.2107
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3713: real time      5.4133

 eigenvalue-minimisations  :  3185
 total energy-change (2. order) :-0.1597544E-02  (-0.1557343E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705457 magnetization      -0.0000876

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009  0.6009

  free energy =  -0.182336762046E+04  energy without entropy=  -0.182336762046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6397: real time      0.6451
  RMM-DIIS:  cpu time      2.5346: real time      2.5575
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4736: real time      4.5092

 eigenvalue-minimisations  :  2372
 total energy-change (2. order) :-0.1899779E-03  (-0.1842332E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705457 magnetization      -0.0000876

  free energy =  -0.182336781044E+04  energy without entropy=  -0.182336781044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1435: real time      0.1451
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7018: real time      1.7234
    FORCOR:  cpu time      1.1933: real time      1.1990
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781044 eV

  energy  without entropy=    -1823.36781044  energy(sigma->0) =    -1823.36781044
 
 d Force = 0.1005847E-05[ 0.936E-06, 0.108E-05]  d Energy =-0.1450827E-04 0.155E-04
 d Force = 0.8411518E-04[ 0.833E-04, 0.850E-04]  d Ewald  = 0.8411510E-04 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002726    0.001435
  FORCE total and by dimension    0.024854    0.002675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.960
    WAVPRE:  cpu time      0.4334: real time      0.4866
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135675.10 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6294: real time      0.6345
     LOOP+:  cpu time     27.3402: real time     27.6259


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0171: real time      1.0219
     EDDAV:  cpu time      5.1712: real time      5.2211
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1509: real time      0.1518
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4917: real time      6.5491

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.7856310E-02  (-0.1528302E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6731195 magnetization      -0.0002856

  free energy =  -0.182335976415E+04  energy without entropy=  -0.182335976415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.6443: real time      0.6497
  RMM-DIIS:  cpu time      3.3462: real time      3.3754
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4369: real time      5.4794

 eigenvalue-minimisations  :  3237
 total energy-change (2. order) :-0.6042464E-02  (-0.6042294E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717686 magnetization      -0.0001141

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5914
  0.5914

  free energy =  -0.182336580662E+04  energy without entropy=  -0.182336580662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1724: real time      0.1736
    SETDIJ:  cpu time      1.0145: real time      1.0190
    EDDIAG:  cpu time      0.6387: real time      0.6441
  RMM-DIIS:  cpu time      3.4148: real time      3.4456
    ORTHCH:  cpu time      0.1362: real time      0.1371
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5256: real time      5.5694

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.1803794E-02  (-0.1737840E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708875 magnetization      -0.0000265

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5682
  0.5682  0.5682

  free energy =  -0.182336761041E+04  energy without entropy=  -0.182336761041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0141: real time      1.0188
    EDDIAG:  cpu time      0.6355: real time      0.6409
  RMM-DIIS:  cpu time      2.7020: real time      2.7251
    ORTHCH:  cpu time      0.1385: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6378: real time      4.6733

 eigenvalue-minimisations  :  2526
 total energy-change (2. order) :-0.1952631E-03  (-0.1840752E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708875 magnetization      -0.0000265

  free energy =  -0.182336780568E+04  energy without entropy=  -0.182336780568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1432
    FORLOC:  cpu time      0.0502: real time      0.0505
    FORNL :  cpu time      1.7649: real time      1.7816
    FORCOR:  cpu time      1.1943: real time      1.2002
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780568 eV

  energy  without entropy=    -1823.36780568  energy(sigma->0) =    -1823.36780568
 
 d Force = 0.9578267E-06[ 0.842E-06, 0.107E-05]  d Energy =-0.4767091E-05 0.572E-05
 d Force = 0.1255192E-03[ 0.125E-03, 0.126E-03]  d Ewald  = 0.1255187E-03 0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2164


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002653    0.001392
  FORCE total and by dimension    0.024118    0.002583
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.16E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.940
    WAVPRE:  cpu time      0.4360: real time      0.4967
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135674.88 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6324: real time      0.6375
     LOOP+:  cpu time     27.6363: real time     27.9349


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1515
    SETDIJ:  cpu time      1.0165: real time      1.0212
     EDDAV:  cpu time      4.9970: real time      5.0389
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.3155: real time      6.3645

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.5443971E-02  (-0.1264193E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707746 magnetization      -0.0002453

  free energy =  -0.182336216644E+04  energy without entropy=  -0.182336216644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6579: real time      0.6633
  RMM-DIIS:  cpu time      3.1489: real time      3.1784
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0025: real time      0.0138
    --------------------------------------------
      LOOP:  cpu time      5.2538: real time      5.3083

 eigenvalue-minimisations  :  3206
 total energy-change (2. order) :-0.4405631E-02  (-0.4404843E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708777 magnetization       0.0001734

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5908
  0.5908

  free energy =  -0.182336657207E+04  energy without entropy=  -0.182336657207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0144: real time      1.0191
    EDDIAG:  cpu time      0.7733: real time      0.7791
  RMM-DIIS:  cpu time      3.2396: real time      3.2672
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4580: real time      5.4994

 eigenvalue-minimisations  :  3253
 total energy-change (2. order) :-0.1124910E-02  (-0.1034856E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708639 magnetization       0.0001721

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.6069  0.6069

  free energy =  -0.182336769698E+04  energy without entropy=  -0.182336769698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.6561: real time      0.6617
  RMM-DIIS:  cpu time      2.5195: real time      2.5408
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4759: real time      4.5098

 eigenvalue-minimisations  :  2390
 total energy-change (2. order) :-0.1267535E-03  (-0.1082315E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708639 magnetization       0.0001721

  free energy =  -0.182336782374E+04  energy without entropy=  -0.182336782374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1542: real time      0.1551
    FORLOC:  cpu time      0.0508: real time      0.0514
    FORNL :  cpu time      1.7130: real time      1.7262
    FORCOR:  cpu time      1.1934: real time      1.1990
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782374 eV

  energy  without entropy=    -1823.36782374  energy(sigma->0) =    -1823.36782374
 
 d Force = 0.8716457E-06[ 0.772E-06, 0.971E-06]  d Energy = 0.1806031E-04-0.172E-04
 d Force = 0.1679099E-03[ 0.167E-03, 0.169E-03]  d Ewald  = 0.1679103E-03-0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2149: real time      1.2213


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002679    0.001349
  FORCE total and by dimension    0.023362    0.002634
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.935
    WAVPRE:  cpu time     13.1141: real time     13.6300
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135674.24 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6363
     LOOP+:  cpu time     39.6879: real time     40.4402


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0561: real time      1.0610
     EDDAV:  cpu time      5.1813: real time      5.2226
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.5369: real time      6.5857

 eigenvalue-minimisations  :  3042
 total energy-change (2. order) : 0.7514348E-02  (-0.1251827E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6721553 magnetization      -0.0002777

  free energy =  -0.182336018263E+04  energy without entropy=  -0.182336018263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2033: real time      0.2046
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6628: real time      0.6684
  RMM-DIIS:  cpu time      3.1498: real time      3.1777
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3155: real time      5.3573

 eigenvalue-minimisations  :  3209
 total energy-change (2. order) :-0.6044860E-02  (-0.6044722E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713771 magnetization       0.0000153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5590
  0.5590

  free energy =  -0.182336622749E+04  energy without entropy=  -0.182336622749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      3.4869: real time      3.5169
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5756: real time      5.6190

 eigenvalue-minimisations  :  3422
 total energy-change (2. order) :-0.1427200E-02  (-0.1375445E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708379 magnetization       0.0000837

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  0.5740  0.5740

  free energy =  -0.182336765469E+04  energy without entropy=  -0.182336765469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0150: real time      1.0197
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      2.6446: real time      2.6672
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5819: real time      4.6168

 eigenvalue-minimisations  :  2541
 total energy-change (2. order) :-0.1695456E-03  (-0.1615792E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708379 magnetization       0.0000837

  free energy =  -0.182336782424E+04  energy without entropy=  -0.182336782424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7151: real time      1.7285
    FORCOR:  cpu time      1.1930: real time      1.1986
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782424 eV

  energy  without entropy=    -1823.36782424  energy(sigma->0) =    -1823.36782424
 
 d Force = 0.7805253E-06[ 0.670E-06, 0.891E-06]  d Energy = 0.5042966E-06 0.276E-06
 d Force = 0.2070034E-03[ 0.206E-03, 0.208E-03]  d Ewald  = 0.2070036E-03-0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002779    0.001318
  FORCE total and by dimension    0.022825    0.002734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000070
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.939
    WAVPRE:  cpu time      0.4402: real time      0.4973
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135672.87 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6290: real time      0.6341
     LOOP+:  cpu time     27.4994: real time     27.7688


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1494
    SETDIJ:  cpu time      1.0169: real time      1.0218
     EDDAV:  cpu time      5.5415: real time      5.5878
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.8556: real time      6.9095

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.1258405E-01  (-0.2499057E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707129 magnetization      -0.0008949

  free energy =  -0.182335507065E+04  energy without entropy=  -0.182335507065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0144: real time      1.0191
    EDDIAG:  cpu time      0.6508: real time      0.6563
  RMM-DIIS:  cpu time      3.1750: real time      3.2021
    ORTHCH:  cpu time      0.1413: real time      0.1425
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2794: real time      5.3203

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.9796542E-02  (-0.9796360E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709533 magnetization      -0.0001117

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5396
  0.5396

  free energy =  -0.182336486719E+04  energy without entropy=  -0.182336486719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.8019: real time      0.8079
  RMM-DIIS:  cpu time      3.4577: real time      3.4889
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7070: real time      5.7520

 eigenvalue-minimisations  :  3438
 total energy-change (2. order) :-0.2585591E-02  (-0.2501046E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706237 magnetization       0.0000796

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5442
  0.5442  0.5442

  free energy =  -0.182336745278E+04  energy without entropy=  -0.182336745278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0144: real time      1.0190
    EDDIAG:  cpu time      0.6370: real time      0.6423
  RMM-DIIS:  cpu time      2.6521: real time      2.6753
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7358: real time      4.7722

 eigenvalue-minimisations  :  2588
 total energy-change (2. order) :-0.3159251E-03  (-0.3021419E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709911 magnetization       0.0000420

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.7489  0.7489  0.4943

  free energy =  -0.182336776871E+04  energy without entropy=  -0.182336776871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1508
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6411: real time      0.6465
  RMM-DIIS:  cpu time      2.3630: real time      2.3834
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3059: real time      4.3388

 eigenvalue-minimisations  :  2181
 total energy-change (2. order) :-0.7503216E-04  (-0.7384654E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709911 magnetization       0.0000420

  free energy =  -0.182336784374E+04  energy without entropy=  -0.182336784374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7153: real time      1.7288
    FORCOR:  cpu time      1.1941: real time      1.1998
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784374 eV

  energy  without entropy=    -1823.36784374  energy(sigma->0) =    -1823.36784374
 
 d Force = 0.6641482E-06[ 0.548E-06, 0.781E-06]  d Energy = 0.1949839E-04-0.188E-04
 d Force = 0.2430018E-03[ 0.242E-03, 0.244E-03]  d Ewald  = 0.2430013E-03 0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002895    0.001291
  FORCE total and by dimension    0.022363    0.002819
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.956
    WAVPRE:  cpu time      0.4388: real time      0.4934
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135672.95 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6299: real time      0.6351
     LOOP+:  cpu time     32.3745: real time     32.6962


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1982: real time      0.2001
    SETDIJ:  cpu time      1.0205: real time      1.0253
     EDDAV:  cpu time      5.3470: real time      5.3921
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1461
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.7160: real time      6.7687

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.4799290E-02  (-0.1097578E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6731116 magnetization       0.0003941

  free energy =  -0.182336296942E+04  energy without entropy=  -0.182336296942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1816: real time      0.1829
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6519: real time      0.6576
  RMM-DIIS:  cpu time      3.1547: real time      3.1830
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2906: real time      5.3325

 eigenvalue-minimisations  :  3173
 total energy-change (2. order) :-0.3524664E-02  (-0.3525297E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717353 magnetization       0.0003157

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5818
  0.5818

  free energy =  -0.182336649408E+04  energy without entropy=  -0.182336649408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1497
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      3.3553: real time      3.3863
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4429: real time      5.4878

 eigenvalue-minimisations  :  3339
 total energy-change (2. order) :-0.1253053E-02  (-0.1220853E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707798 magnetization       0.0001571

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5589
  0.5589  0.5589

  free energy =  -0.182336774713E+04  energy without entropy=  -0.182336774713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0149: real time      1.0202
    EDDIAG:  cpu time      0.6402: real time      0.6459
  RMM-DIIS:  cpu time      2.4672: real time      2.4893
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4065: real time      4.4420

 eigenvalue-minimisations  :  2345
 total energy-change (2. order) :-0.8806481E-04  (-0.8233793E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707798 magnetization       0.0001571

  free energy =  -0.182336783520E+04  energy without entropy=  -0.182336783520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1438
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7153: real time      1.7292
    FORCOR:  cpu time      1.1931: real time      1.1990
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783520 eV

  energy  without entropy=    -1823.36783520  energy(sigma->0) =    -1823.36783520
 
 d Force = 0.5365150E-06[ 0.420E-06, 0.653E-06]  d Energy =-0.8540723E-05 0.908E-05
 d Force = 0.2766022E-03[ 0.275E-03, 0.278E-03]  d Ewald  = 0.2766019E-03 0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002959    0.001260
  FORCE total and by dimension    0.021826    0.002830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.945
    WAVPRE:  cpu time      0.4436: real time      0.4936
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135672.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6286: real time      0.6340
     LOOP+:  cpu time     27.3494: real time     27.6196


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1512
    SETDIJ:  cpu time      1.0171: real time      1.0219
     EDDAV:  cpu time      5.4025: real time      5.4497
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7169: real time      6.7715

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.8946788E-02  (-0.1377044E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6727157 magnetization       0.0001328

  free energy =  -0.182335880035E+04  energy without entropy=  -0.182335880035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6474: real time      0.6531
  RMM-DIIS:  cpu time      3.1402: real time      3.1681
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2359: real time      5.2775

 eigenvalue-minimisations  :  3195
 total energy-change (2. order) :-0.6689965E-02  (-0.6689928E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714962 magnetization       0.0003181

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5388
  0.5388

  free energy =  -0.182336549031E+04  energy without entropy=  -0.182336549031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0150: real time      1.0198
    EDDIAG:  cpu time      0.6834: real time      0.6896
  RMM-DIIS:  cpu time      3.3814: real time      3.4129
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5132: real time      5.5588

 eigenvalue-minimisations  :  3387
 total energy-change (2. order) :-0.2146719E-02  (-0.2096030E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704968 magnetization       0.0002153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5314
  0.5314  0.5314

  free energy =  -0.182336763703E+04  energy without entropy=  -0.182336763703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0170: real time      1.0218
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.6018: real time      2.6247
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5411: real time      4.5764

 eigenvalue-minimisations  :  2515
 total energy-change (2. order) :-0.1744924E-03  (-0.1687387E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704968 magnetization       0.0002153

  free energy =  -0.182336781152E+04  energy without entropy=  -0.182336781152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0539: real time      0.0542
    FORNL :  cpu time      1.7076: real time      1.7364
    FORCOR:  cpu time      1.1936: real time      1.1993
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781152 eV

  energy  without entropy=    -1823.36781152  energy(sigma->0) =    -1823.36781152
 
 d Force = 0.4170981E-06[ 0.315E-06, 0.520E-06]  d Energy =-0.2367653E-04 0.241E-04
 d Force = 0.3068225E-03[ 0.306E-03, 0.308E-03]  d Ewald  = 0.3068234E-03-0.866E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002968    0.001236
  FORCE total and by dimension    0.021401    0.002853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000072
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.968
    WAVPRE:  cpu time      0.4417: real time      0.4874
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135674.14 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6299: real time      0.6349
     LOOP+:  cpu time     27.4999: real time     27.7814


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1466
    SETDIJ:  cpu time      1.0180: real time      1.0228
     EDDAV:  cpu time      5.3306: real time      5.3736
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.1779: real time      0.1788
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.6801: real time      6.7304

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.8838558E-02  (-0.1577666E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715437 magnetization      -0.0003773

  free energy =  -0.182335879847E+04  energy without entropy=  -0.182335879847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1905: real time      0.1972
    SETDIJ:  cpu time      1.0338: real time      1.0389
    EDDIAG:  cpu time      0.6470: real time      0.6525
  RMM-DIIS:  cpu time      3.2168: real time      3.2456
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1592: real time      0.1604
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3883: real time      5.4368

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) :-0.6931485E-02  (-0.6930464E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711848 magnetization      -0.0000565

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5603
  0.5603

  free energy =  -0.182336572996E+04  energy without entropy=  -0.182336572996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1815: real time      0.1829
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      3.5220: real time      3.5525
    ORTHCH:  cpu time      0.1429: real time      0.1442
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6470: real time      5.6919

 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.1865682E-02  (-0.1814459E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706514 magnetization       0.0000060

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5665
  0.5665  0.5665

  free energy =  -0.182336759564E+04  energy without entropy=  -0.182336759564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0179: real time      1.0231
    EDDIAG:  cpu time      0.7023: real time      0.7102
  RMM-DIIS:  cpu time      2.6850: real time      2.7083
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8378: real time      4.8773

 eigenvalue-minimisations  :  2644
 total energy-change (2. order) :-0.2162342E-03  (-0.2066356E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709887 magnetization       0.0000227

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  0.8111  0.8111  0.5353

  free energy =  -0.182336781187E+04  energy without entropy=  -0.182336781187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1518
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6340: real time      0.6396
  RMM-DIIS:  cpu time      2.3169: real time      2.3374
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2532: real time      4.2867

 eigenvalue-minimisations  :  2180
 total energy-change (2. order) :-0.3980750E-04  (-0.3951208E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709887 magnetization       0.0000227

  free energy =  -0.182336785168E+04  energy without entropy=  -0.182336785168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1434: real time      0.1443
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7146: real time      1.7288
    FORCOR:  cpu time      1.1909: real time      1.1969
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0049: real time      0.0050
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36785168 eV

  energy  without entropy=    -1823.36785168  energy(sigma->0) =    -1823.36785168
 
 d Force = 0.2750956E-06[ 0.138E-06, 0.412E-06]  d Energy = 0.4015828E-04-0.399E-04
 d Force = 0.3343725E-03[ 0.333E-03, 0.336E-03]  d Ewald  = 0.3343718E-03 0.618E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002957    0.001218
  FORCE total and by dimension    0.021101    0.002827
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367852  see above
  kinetic energy EKIN   =         0.000072
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.980
    WAVPRE:  cpu time      0.4431: real time      0.4921
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135674.91 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6376
     LOOP+:  cpu time     32.3032: real time     32.6146


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0172: real time      1.0222
     EDDAV:  cpu time      6.6285: real time      6.6840
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.9411: real time      8.0042

 eigenvalue-minimisations  :  4188
 total energy-change (2. order) : 0.4935860E-01  (-0.7500664E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6685218 magnetization      -0.0023198

  free energy =  -0.182331845327E+04  energy without entropy=  -0.182331845327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6607: real time      0.6663
  RMM-DIIS:  cpu time      3.2764: real time      3.3045
    ORTHCH:  cpu time      0.1480: real time      0.1493
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1740: real time      0.1751
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4246: real time      5.4670

 eigenvalue-minimisations  :  3315
 total energy-change (2. order) :-0.3979455E-01  (-0.3980297E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695528 magnetization      -0.0010475

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5095
  0.5095

  free energy =  -0.182335824782E+04  energy without entropy=  -0.182335824782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1516: real time      0.1529
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      3.6178: real time      3.6541
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7069: real time      5.7568

 eigenvalue-minimisations  :  3606
 total energy-change (2. order) :-0.8331474E-02  (-0.7826356E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695279 magnetization      -0.0001317

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5473
  0.5473  0.5473

  free energy =  -0.182336657930E+04  energy without entropy=  -0.182336657930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6420: real time      0.6474
  RMM-DIIS:  cpu time      3.0687: real time      3.0963
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.1584: real time      5.1996

 eigenvalue-minimisations  :  3061
 total energy-change (2. order) :-0.1058980E-02  (-0.9957389E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701673 magnetization      -0.0000279

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6139
  0.6909  0.6909  0.4597

  free energy =  -0.182336763828E+04  energy without entropy=  -0.182336763828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0156: real time      1.0206
    EDDIAG:  cpu time      0.6364: real time      0.6419
  RMM-DIIS:  cpu time      2.6308: real time      2.6541
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5671: real time      4.6032

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) :-0.1805588E-03  (-0.1755584E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701673 magnetization      -0.0000279

  free energy =  -0.182336781883E+04  energy without entropy=  -0.182336781883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      2.8590: real time      2.8816
    FORCOR:  cpu time      1.2121: real time      1.2220
    FORHAR:  cpu time      0.0685: real time      0.0688
    MIXING:  cpu time      0.0047: real time      0.0048
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781883 eV

  energy  without entropy=    -1823.36781883  energy(sigma->0) =    -1823.36781883
 
 d Force = 0.9153051E-07[-0.502E-07, 0.233E-06]  d Energy =-0.3284519E-04 0.329E-04
 d Force = 0.3576830E-03[ 0.356E-03, 0.359E-03]  d Ewald  = 0.3576832E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2203: real time      1.2274


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002952    0.001208
  FORCE total and by dimension    0.020928    0.002849
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000072
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
    WAVPRE:  cpu time      0.4559: real time      0.5083
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135677.34 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6302: real time      0.6355
     LOOP+:  cpu time     35.4922: real time     35.8301


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0167: real time      1.0217
     EDDAV:  cpu time      7.0812: real time      7.1424
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      8.3996: real time      8.4684

 eigenvalue-minimisations  :  4740
 total energy-change (2. order) : 0.1576824E+00  (-0.3443525E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6652243 magnetization       0.0061198

  free energy =  -0.182320995584E+04  energy without entropy=  -0.182320995584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1733: real time      0.1746
    SETDIJ:  cpu time      1.0155: real time      1.0206
    EDDIAG:  cpu time      0.6491: real time      0.6550
  RMM-DIIS:  cpu time      3.3052: real time      3.3346
    ORTHCH:  cpu time      0.1398: real time      0.1415
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4302: real time      5.4747

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.1299202E+00  (-0.1299205E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6684717 magnetization      -0.0015130

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4740
  0.4740

  free energy =  -0.182333987602E+04  energy without entropy=  -0.182333987602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0171: real time      1.0222
    EDDIAG:  cpu time      0.6348: real time      0.6403
  RMM-DIIS:  cpu time      3.5535: real time      3.5852
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6374: real time      5.6830

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.2431091E-01  (-0.2096267E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6679259 magnetization      -0.0023669

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5445
  0.5445  0.5445

  free energy =  -0.182336418693E+04  energy without entropy=  -0.182336418693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0153: real time      1.0202
    EDDIAG:  cpu time      0.6378: real time      0.6433
  RMM-DIIS:  cpu time      3.1053: real time      3.1330
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1917: real time      5.2328

 eigenvalue-minimisations  :  3141
 total energy-change (2. order) :-0.3219990E-02  (-0.3007038E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690286 magnetization      -0.0018651

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5986
  0.6730  0.6730  0.4499

  free energy =  -0.182336740692E+04  energy without entropy=  -0.182336740692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.7759: real time      0.7855
  RMM-DIIS:  cpu time      2.7854: real time      2.8096
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0082: real time      5.0502

 eigenvalue-minimisations  :  2705
 total energy-change (2. order) :-0.3715547E-03  (-0.3551828E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699557 magnetization      -0.0012774

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  0.9558  0.9558  0.5097  0.5097

  free energy =  -0.182336777847E+04  energy without entropy=  -0.182336777847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6365: real time      0.6420
  RMM-DIIS:  cpu time      2.4331: real time      2.4549
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3698: real time      4.4044

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.6369391E-04  (-0.6050629E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699557 magnetization      -0.0012774

  free energy =  -0.182336784217E+04  energy without entropy=  -0.182336784217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1421
    FORLOC:  cpu time      0.0493: real time      0.0496
    FORNL :  cpu time      1.7103: real time      1.7245
    FORCOR:  cpu time      1.2231: real time      1.2293
    FORHAR:  cpu time      0.0655: real time      0.0658
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784217 eV

  energy  without entropy=    -1823.36784217  energy(sigma->0) =    -1823.36784217
 
 d Force =-0.7102128E-07[-0.189E-06, 0.466E-07]  d Energy = 0.2333354E-04-0.234E-04
 d Force = 0.3758009E-03[ 0.375E-03, 0.377E-03]  d Ewald  = 0.3758007E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2399: real time      1.2468


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002936    0.001208
  FORCE total and by dimension    0.020927    0.002839
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367842  see above
  kinetic energy EKIN   =         0.000072
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
    WAVPRE:  cpu time      0.4367: real time      0.4851
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135679.44 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6278: real time      0.6331
     LOOP+:  cpu time     39.5844: real time     39.9552


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0185: real time      1.0237
     EDDAV:  cpu time      6.4048: real time      6.4603
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1496: real time      0.1505
    MIXING:  cpu time      0.0040: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      7.7246: real time      7.7879

 eigenvalue-minimisations  :  4218
 total energy-change (2. order) : 0.1239472E-01  (-0.1011155E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6718441 magnetization      -0.0000124

  free energy =  -0.182335538375E+04  energy without entropy=  -0.182335538375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0140: real time      1.0192
    EDDIAG:  cpu time      0.6525: real time      0.6579
  RMM-DIIS:  cpu time      3.3562: real time      3.3856
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4577: real time      5.5008

 eigenvalue-minimisations  :  3422
 total energy-change (2. order) :-0.9418084E-02  (-0.9414640E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713504 magnetization      -0.0007320

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  0.6275

  free energy =  -0.182336480183E+04  energy without entropy=  -0.182336480183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6412: real time      0.6468
  RMM-DIIS:  cpu time      3.5886: real time      3.6264
    ORTHCH:  cpu time      0.1410: real time      0.1420
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6807: real time      5.7322

 eigenvalue-minimisations  :  3556
 total energy-change (2. order) :-0.2782781E-02  (-0.2674028E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706776 magnetization      -0.0005518

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6161
  0.6161  0.6161

  free energy =  -0.182336758462E+04  energy without entropy=  -0.182336758462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1693: real time      0.1743
    SETDIJ:  cpu time      1.0164: real time      1.0213
    EDDIAG:  cpu time      0.6452: real time      0.6507
  RMM-DIIS:  cpu time      2.7037: real time      2.7268
    ORTHCH:  cpu time      0.1513: real time      0.1525
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8338: real time      4.8744

 eigenvalue-minimisations  :  2657
 total energy-change (2. order) :-0.2183406E-03  (-0.2011254E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711442 magnetization      -0.0003264

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8389
  0.9597  0.9597  0.5972

  free energy =  -0.182336780296E+04  energy without entropy=  -0.182336780296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1493
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6374: real time      0.6430
  RMM-DIIS:  cpu time      2.3913: real time      2.4117
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3278: real time      4.3612

 eigenvalue-minimisations  :  2259
 total energy-change (2. order) :-0.4774718E-04  (-0.4695490E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711442 magnetization      -0.0003264

  free energy =  -0.182336785070E+04  energy without entropy=  -0.182336785070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7101: real time      1.7240
    FORCOR:  cpu time      1.1908: real time      1.1982
    FORHAR:  cpu time      0.0605: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36785070 eV

  energy  without entropy=    -1823.36785070  energy(sigma->0) =    -1823.36785070
 
 d Force =-0.2357522E-06[-0.385E-06,-0.867E-07]  d Energy = 0.8534786E-05-0.877E-05
 d Force = 0.3907770E-03[ 0.389E-03, 0.392E-03]  d Ewald  = 0.3907775E-03-0.495E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002966    0.001198
  FORCE total and by dimension    0.020750    0.002795
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367851  see above
  kinetic energy EKIN   =         0.000072
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.952
    WAVPRE:  cpu time      0.4371: real time      0.4843
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135679.95 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6289: real time      0.6341
     LOOP+:  cpu time     33.5042: real time     33.8316


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1506
    SETDIJ:  cpu time      1.0168: real time      1.0219
     EDDAV:  cpu time      9.2205: real time      9.2994
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     10.5341: real time     10.6206

 eigenvalue-minimisations  :  6594
 total energy-change (2. order) : 0.1412936E+00  (-0.2386208E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6644390 magnetization       0.0057906

  free energy =  -0.182322650939E+04  energy without entropy=  -0.182322650939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1811: real time      0.1825
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6458: real time      0.6515
  RMM-DIIS:  cpu time      3.4720: real time      3.5020
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6027: real time      5.6469

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.1144944E+00  (-0.1145361E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6678226 magnetization       0.0030346

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5036
  0.5036

  free energy =  -0.182334100380E+04  energy without entropy=  -0.182334100380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6457: real time      0.6514
  RMM-DIIS:  cpu time      3.6204: real time      3.6530
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7110: real time      5.7574

 eigenvalue-minimisations  :  3709
 total energy-change (2. order) :-0.2307636E-01  (-0.2120324E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6679725 magnetization       0.0013811

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5522
  0.5522  0.5522

  free energy =  -0.182336408017E+04  energy without entropy=  -0.182336408017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.7198: real time      0.7257
  RMM-DIIS:  cpu time      3.4745: real time      3.5119
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6422: real time      5.6937

 eigenvalue-minimisations  :  3533
 total energy-change (2. order) :-0.3201399E-02  (-0.2993297E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688011 magnetization       0.0007560

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6079
  0.6889  0.6889  0.4460

  free energy =  -0.182336728156E+04  energy without entropy=  -0.182336728156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0142: real time      1.0195
    EDDIAG:  cpu time      0.6358: real time      0.6412
  RMM-DIIS:  cpu time      2.9999: real time      3.0259
    ORTHCH:  cpu time      0.1429: real time      0.1441
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0865: real time      5.1267

 eigenvalue-minimisations  :  2961
 total energy-change (2. order) :-0.4706020E-03  (-0.4522469E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697949 magnetization       0.0004452

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.9326  0.9326  0.5005  0.5005

  free energy =  -0.182336775217E+04  energy without entropy=  -0.182336775217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6353: real time      0.6408
  RMM-DIIS:  cpu time      2.4563: real time      2.4777
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3914: real time      4.4257

 eigenvalue-minimisations  :  2380
 total energy-change (2. order) :-0.8250681E-04  (-0.7820883E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697949 magnetization       0.0004452

  free energy =  -0.182336783467E+04  energy without entropy=  -0.182336783467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      2.0639: real time      2.0828
    FORCOR:  cpu time      1.1928: real time      1.1990
    FORHAR:  cpu time      0.0623: real time      0.0626
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783467 eV

  energy  without entropy=    -1823.36783467  energy(sigma->0) =    -1823.36783467
 
 d Force =-0.3968498E-06[-0.511E-06,-0.283E-06]  d Energy =-0.1602944E-04 0.156E-04
 d Force = 0.4022063E-03[ 0.401E-03, 0.403E-03]  d Ewald  = 0.4022063E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002973    0.001215
  FORCE total and by dimension    0.021052    0.002827
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.16E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
    WAVPRE:  cpu time      0.4448: real time      0.5013
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135680.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.7594: real time      0.7717
     LOOP+:  cpu time     42.9455: real time     43.3680


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1485
    SETDIJ:  cpu time      1.0193: real time      1.0244
     EDDAV:  cpu time      7.6826: real time      7.7473
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      8.9986: real time      9.0708

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.1041854E+00  (-0.3634485E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6662844 magnetization       0.0073473

  free energy =  -0.182326356681E+04  energy without entropy=  -0.182326356681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1538
    SETDIJ:  cpu time      1.0143: real time      1.0203
    EDDIAG:  cpu time      0.7195: real time      0.7262
  RMM-DIIS:  cpu time      3.3171: real time      3.3611
    ORTHCH:  cpu time      0.1277: real time      0.1456
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      5.4770: real time      5.5583

 eigenvalue-minimisations  :  3391
 total energy-change (2. order) :-0.8488472E-01  (-0.8489125E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6678855 magnetization       0.0022707

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4915
  0.4915

  free energy =  -0.182334845153E+04  energy without entropy=  -0.182334845153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0161: real time      1.0207
    EDDIAG:  cpu time      0.6367: real time      0.6424
  RMM-DIIS:  cpu time      3.5586: real time      3.5926
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6438: real time      5.6911

 eigenvalue-minimisations  :  3668
 total energy-change (2. order) :-0.1652150E-01  (-0.1505033E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6676389 magnetization       0.0004671

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5665
  0.5665  0.5665

  free energy =  -0.182336497303E+04  energy without entropy=  -0.182336497303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0158: real time      1.0206
    EDDIAG:  cpu time      0.6445: real time      0.6502
  RMM-DIIS:  cpu time      3.3522: real time      3.3844
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4449: real time      5.4909

 eigenvalue-minimisations  :  3423
 total energy-change (2. order) :-0.2474169E-02  (-0.2325939E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690133 magnetization       0.0000178

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6264
  0.7078  0.7078  0.4635

  free energy =  -0.182336744720E+04  energy without entropy=  -0.182336744720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6344: real time      0.6400
  RMM-DIIS:  cpu time      2.8753: real time      2.9167
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1491
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9568: real time      5.0155

 eigenvalue-minimisations  :  2741
 total energy-change (2. order) :-0.3238053E-03  (-0.3110933E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701041 magnetization       0.0000048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  1.0007  1.0007  0.5264  0.5264

  free energy =  -0.182336777100E+04  energy without entropy=  -0.182336777100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1847: real time      0.1860
    SETDIJ:  cpu time      1.0154: real time      1.0204
    EDDIAG:  cpu time      0.6401: real time      0.6460
  RMM-DIIS:  cpu time      2.4372: real time      2.4594
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4153: real time      4.4506

 eigenvalue-minimisations  :  2358
 total energy-change (2. order) :-0.6859946E-04  (-0.6552452E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701041 magnetization       0.0000048

  free energy =  -0.182336783960E+04  energy without entropy=  -0.182336783960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1436
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7199: real time      1.7378
    FORCOR:  cpu time      1.1918: real time      1.1976
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783960 eV

  energy  without entropy=    -1823.36783960  energy(sigma->0) =    -1823.36783960
 
 d Force =-0.5115734E-06[-0.624E-06,-0.399E-06]  d Energy = 0.4927293E-05-0.544E-05
 d Force = 0.4072054E-03[ 0.406E-03, 0.408E-03]  d Ewald  = 0.4072053E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2163


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002916    0.001214
  FORCE total and by dimension    0.021033    0.002779
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.961
    WAVPRE:  cpu time     12.5682: real time     13.0463
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135680.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6290: real time      0.6341
     LOOP+:  cpu time     52.5632: real time     53.4315


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1499
    SETDIJ:  cpu time      1.0190: real time      1.0241
     EDDAV:  cpu time      9.4314: real time      9.5483
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0055: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time     10.7501: real time     10.8748

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.2034652E+00  (-0.5201226E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6586231 magnetization       0.0088368

  free energy =  -0.182316430583E+04  energy without entropy=  -0.182316430583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0154: real time      1.0206
    EDDIAG:  cpu time      0.6465: real time      0.6519
  RMM-DIIS:  cpu time      3.4004: real time      3.4298
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4940: real time      5.5371

 eigenvalue-minimisations  :  3487
 total energy-change (2. order) :-0.1639719E+00  (-0.1640021E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6656149 magnetization       0.0027545

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4912
  0.4912

  free energy =  -0.182332827778E+04  energy without entropy=  -0.182332827778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1684
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6435: real time      0.6492
  RMM-DIIS:  cpu time      3.6871: real time      3.7262
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7790: real time      5.8507

 eigenvalue-minimisations  :  3788
 total energy-change (2. order) :-0.3544766E-01  (-0.3186134E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6672260 magnetization       0.0006888

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5430
  0.5430  0.5430

  free energy =  -0.182336372544E+04  energy without entropy=  -0.182336372544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0143: real time      1.0198
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      3.5347: real time      3.5663
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6195: real time      5.6654

 eigenvalue-minimisations  :  3598
 total energy-change (2. order) :-0.3482243E-02  (-0.3132307E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690026 magnetization       0.0001958

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6144
  0.6905  0.6905  0.4623

  free energy =  -0.182336720768E+04  energy without entropy=  -0.182336720768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0148: real time      1.0199
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      3.0393: real time      3.0662
    ORTHCH:  cpu time      0.1368: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1269: real time      5.1676

 eigenvalue-minimisations  :  3044
 total energy-change (2. order) :-0.5204893E-03  (-0.4919643E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700798 magnetization       0.0001364

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.9058  0.9058  0.4999  0.4999

  free energy =  -0.182336772817E+04  energy without entropy=  -0.182336772817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6388: real time      0.6443
  RMM-DIIS:  cpu time      2.5426: real time      2.5663
    ORTHCH:  cpu time      0.1852: real time      0.1865
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5288: real time      4.5655

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) :-0.1006102E-03  (-0.9299891E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700798 magnetization       0.0001364

  free energy =  -0.182336782878E+04  energy without entropy=  -0.182336782878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1606: real time      0.1616
    FORLOC:  cpu time      0.0697: real time      0.0700
    FORNL :  cpu time      1.7193: real time      1.7361
    FORCOR:  cpu time      1.1921: real time      1.1983
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782878 eV

  energy  without entropy=    -1823.36782878  energy(sigma->0) =    -1823.36782878
 
 d Force =-0.6436548E-06[-0.776E-06,-0.512E-06]  d Energy =-0.1081853E-04 0.102E-04
 d Force = 0.4082244E-03[ 0.407E-03, 0.409E-03]  d Ewald  = 0.4082242E-03 0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002894    0.001235
  FORCE total and by dimension    0.021392    0.002726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000070
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
    WAVPRE:  cpu time      0.4416: real time      0.4882
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135680.45 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6412: real time      0.6466
     LOOP+:  cpu time     42.8794: real time     43.3420


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1467
    SETDIJ:  cpu time      1.0166: real time      1.0216
     EDDAV:  cpu time      6.9314: real time      6.9891
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0062: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      8.2479: real time      8.3132

 eigenvalue-minimisations  :  4458
 total energy-change (2. order) : 0.4452324E-01  (-0.1139358E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695152 magnetization       0.0035274

  free energy =  -0.182332320493E+04  energy without entropy=  -0.182332320493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0157: real time      1.0207
    EDDIAG:  cpu time      0.6446: real time      0.6502
  RMM-DIIS:  cpu time      3.3310: real time      3.3605
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1442: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4269: real time      5.4710

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.3599984E-01  (-0.3599932E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691333 magnetization       0.0000892

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5413
  0.5413

  free energy =  -0.182335920477E+04  energy without entropy=  -0.182335920477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6380: real time      0.6435
  RMM-DIIS:  cpu time      3.6425: real time      3.6753
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7270: real time      5.7736

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.7632359E-02  (-0.7217954E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689684 magnetization      -0.0006360

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5705
  0.5705  0.5705

  free energy =  -0.182336683713E+04  energy without entropy=  -0.182336683713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0148: real time      1.0198
    EDDIAG:  cpu time      0.6355: real time      0.6410
  RMM-DIIS:  cpu time      3.0931: real time      3.1246
    ORTHCH:  cpu time      0.1813: real time      0.1829
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1645: real time      0.1654
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      5.2414: real time      5.2872

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.8113689E-03  (-0.7611408E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698472 magnetization      -0.0004371

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7276
  0.8280  0.8280  0.5268

  free energy =  -0.182336764850E+04  energy without entropy=  -0.182336764850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0144: real time      1.0199
    EDDIAG:  cpu time      0.6414: real time      0.6468
  RMM-DIIS:  cpu time      2.5768: real time      2.5994
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5184: real time      4.5541

 eigenvalue-minimisations  :  2525
 total energy-change (2. order) :-0.1663212E-03  (-0.1629060E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698472 magnetization      -0.0004371

  free energy =  -0.182336781482E+04  energy without entropy=  -0.182336781482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
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   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
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  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
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  187        0.000  -0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
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  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
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  197        0.000   0.000   0.000   0.000
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  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7262: real time      1.7420
    FORCOR:  cpu time      1.1928: real time      1.1988
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781482 eV

  energy  without entropy=    -1823.36781482  energy(sigma->0) =    -1823.36781482
 
 d Force =-0.7509019E-06[-0.849E-06,-0.653E-06]  d Energy =-0.1396178E-04 0.132E-04
 d Force = 0.4033488E-03[ 0.402E-03, 0.405E-03]  d Ewald  = 0.4033486E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002874    0.001235
  FORCE total and by dimension    0.021383    0.002759
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.919 BETA=-0.922
    WAVPRE:  cpu time      0.4357: real time      0.4887
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135680.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6291: real time      0.6343
     LOOP+:  cpu time     34.6577: real time     35.0222


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0175: real time      1.0225
     EDDAV:  cpu time      5.1699: real time      5.2170
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.4856: real time      6.5403

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1381545E-01  (-0.3039623E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6726610 magnetization       0.0004326

  free energy =  -0.182335383305E+04  energy without entropy=  -0.182335383305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0156: real time      1.0212
    EDDIAG:  cpu time      0.6516: real time      0.6571
  RMM-DIIS:  cpu time      3.3013: real time      3.3320
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4042: real time      5.4493

 eigenvalue-minimisations  :  3394
 total energy-change (2. order) :-0.1073517E-01  (-0.1073877E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714070 magnetization       0.0000213

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6059
  0.6059

  free energy =  -0.182336456822E+04  energy without entropy=  -0.182336456822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0147: real time      1.0196
    EDDIAG:  cpu time      0.6373: real time      0.6427
  RMM-DIIS:  cpu time      3.5676: real time      3.6009
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6531: real time      5.7002

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.2903786E-02  (-0.2748359E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705838 magnetization      -0.0000143

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5952
  0.5952  0.5952

  free energy =  -0.182336747201E+04  energy without entropy=  -0.182336747201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1996: real time      0.2014
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.7818: real time      0.7878
  RMM-DIIS:  cpu time      2.8300: real time      2.8545
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0025: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time      5.1133: real time      5.1588

 eigenvalue-minimisations  :  2762
 total energy-change (2. order) :-0.2978310E-03  (-0.2679138E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710572 magnetization      -0.0000298

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  0.8941  0.8941  0.5722

  free energy =  -0.182336776984E+04  energy without entropy=  -0.182336776984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1770: real time      0.1784
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      2.4785: real time      2.4997
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4463: real time      4.4807

 eigenvalue-minimisations  :  2325
 total energy-change (2. order) :-0.7014890E-04  (-0.6799899E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710572 magnetization      -0.0000298

  free energy =  -0.182336783999E+04  energy without entropy=  -0.182336783999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0507: real time      0.0510
    FORNL :  cpu time      1.7672: real time      1.7818
    FORCOR:  cpu time      1.1920: real time      1.1979
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783999 eV

  energy  without entropy=    -1823.36783999  energy(sigma->0) =    -1823.36783999
 
 d Force =-0.8356425E-06[-0.943E-06,-0.729E-06]  d Energy = 0.2516620E-04-0.260E-04
 d Force = 0.3959628E-03[ 0.395E-03, 0.397E-03]  d Ewald  = 0.3959629E-03-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2041: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002879    0.001247
  FORCE total and by dimension    0.021600    0.002693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
    WAVPRE:  cpu time      0.4557: real time      0.5105
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135680.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6342: real time      0.6394
     LOOP+:  cpu time     32.6634: real time     33.0027


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0190: real time      1.0241
     EDDAV:  cpu time      5.9576: real time      6.0091
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      7.2762: real time      7.3354

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.2043907E-01  (-0.5792194E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6686089 magnetization      -0.0024182

  free energy =  -0.182334733077E+04  energy without entropy=  -0.182334733077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0152: real time      1.0202
    EDDIAG:  cpu time      0.6481: real time      0.6537
  RMM-DIIS:  cpu time      3.2170: real time      3.2448
    ORTHCH:  cpu time      0.1374: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3144: real time      5.3562

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) :-0.1623093E-01  (-0.1623361E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697043 magnetization      -0.0009220

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5225
  0.5225

  free energy =  -0.182336356170E+04  energy without entropy=  -0.182336356170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.3252: real time      1.3315
    EDDIAG:  cpu time      1.4239: real time      1.4407
  RMM-DIIS:  cpu time      3.4920: real time      3.5289
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6739: real time      6.7371

 eigenvalue-minimisations  :  3467
 total energy-change (2. order) :-0.3837949E-02  (-0.3526050E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700971 magnetization      -0.0001818

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5473
  0.5473  0.5473

  free energy =  -0.182336739964E+04  energy without entropy=  -0.182336739964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6389: real time      0.6448
  RMM-DIIS:  cpu time      2.6611: real time      2.6851
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      4.7479: real time      4.7860

 eigenvalue-minimisations  :  2566
 total energy-change (2. order) :-0.3640377E-03  (-0.3138608E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707506 magnetization      -0.0000538

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.7442  0.7442  0.4944

  free energy =  -0.182336776368E+04  energy without entropy=  -0.182336776368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0129: real time      1.0185
    EDDIAG:  cpu time      0.7545: real time      0.7604
  RMM-DIIS:  cpu time      2.3829: real time      2.4044
    ORTHCH:  cpu time      0.1797: real time      0.1819
       DOS:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.4785: real time      4.5150

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.7502678E-04  (-0.7095938E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707506 magnetization      -0.0000538

  free energy =  -0.182336783871E+04  energy without entropy=  -0.182336783871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7154: real time      1.7288
    FORCOR:  cpu time      1.1935: real time      1.1999
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783871 eV

  energy  without entropy=    -1823.36783871  energy(sigma->0) =    -1823.36783871
 
 d Force =-0.9167183E-06[-0.102E-05,-0.818E-06]  d Energy =-0.1277105E-05 0.360E-06
 d Force = 0.3851697E-03[ 0.384E-03, 0.386E-03]  d Ewald  = 0.3851693E-03 0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2085: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002809    0.001265
  FORCE total and by dimension    0.021903    0.002656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367839  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
    WAVPRE:  cpu time      0.4310: real time      0.4859
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135680.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6343
     LOOP+:  cpu time     33.9970: real time     34.3410


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1479
    SETDIJ:  cpu time      1.0191: real time      1.0239
     EDDAV:  cpu time      5.1814: real time      5.2246
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.4984: real time      6.5490

 eigenvalue-minimisations  :  3186
 total energy-change (2. order) : 0.1507486E-01  (-0.1569081E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719310 magnetization      -0.0009867

  free energy =  -0.182335268882E+04  energy without entropy=  -0.182335268882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1511: real time      0.1523
    SETDIJ:  cpu time      1.0134: real time      1.0188
    EDDIAG:  cpu time      0.6507: real time      0.6561
  RMM-DIIS:  cpu time      3.2045: real time      3.2598
    ORTHCH:  cpu time      0.2043: real time      0.2058
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1675: real time      0.1685
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3975: real time      5.4673

 eigenvalue-minimisations  :  3202
 total energy-change (2. order) :-0.1164000E-01  (-0.1164155E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706943 magnetization      -0.0008158

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5421
  0.5421

  free energy =  -0.182336432882E+04  energy without entropy=  -0.182336432882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1917: real time      0.1932
    SETDIJ:  cpu time      1.0204: real time      1.0252
    EDDIAG:  cpu time      0.6395: real time      0.6450
  RMM-DIIS:  cpu time      3.4750: real time      3.5083
    ORTHCH:  cpu time      0.1377: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6131: real time      5.6602

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) :-0.3178025E-02  (-0.3067488E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699006 magnetization      -0.0002655

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5411
  0.5411  0.5411

  free energy =  -0.182336750685E+04  energy without entropy=  -0.182336750685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2860: real time      0.2875
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.6756: real time      2.6988
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1485: real time      0.1520
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9062: real time      4.9455

 eigenvalue-minimisations  :  2539
 total energy-change (2. order) :-0.2721238E-03  (-0.2537873E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704948 magnetization      -0.0002068

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.7645  0.7645  0.5129

  free energy =  -0.182336777897E+04  energy without entropy=  -0.182336777897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.7023: real time      0.7081
  RMM-DIIS:  cpu time      2.3569: real time      2.3776
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3596: real time      4.3931

 eigenvalue-minimisations  :  2155
 total energy-change (2. order) :-0.6093213E-04  (-0.5954548E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704948 magnetization      -0.0002068

  free energy =  -0.182336783990E+04  energy without entropy=  -0.182336783990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7192: real time      1.7326
    FORCOR:  cpu time      1.1921: real time      1.1978
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783990 eV

  energy  without entropy=    -1823.36783990  energy(sigma->0) =    -1823.36783990
 
 d Force =-0.9737270E-06[-0.106E-05,-0.886E-06]  d Energy = 0.1192209E-05-0.217E-05
 d Force = 0.3688900E-03[ 0.368E-03, 0.370E-03]  d Ewald  = 0.3688908E-03-0.749E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2100: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002774    0.001275
  FORCE total and by dimension    0.022087    0.002572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.962
    WAVPRE:  cpu time      0.4335: real time      0.4881
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135680.58 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6311: real time      0.6363
     LOOP+:  cpu time     32.2676: real time     32.6100


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0191: real time      1.0238
     EDDAV:  cpu time      7.8146: real time      7.8891
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1697: real time      0.1707
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      9.1561: real time      9.2378

 eigenvalue-minimisations  :  5316
 total energy-change (2. order) : 0.3725448E+00  (-0.2653746E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696915 magnetization       0.0005660

  free energy =  -0.182299523415E+04  energy without entropy=  -0.182299523415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1570
    SETDIJ:  cpu time      1.0158: real time      1.0206
    EDDIAG:  cpu time      0.6442: real time      0.6498
  RMM-DIIS:  cpu time      3.3099: real time      3.3386
    ORTHCH:  cpu time      0.1423: real time      0.1438
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4171: real time      5.4599

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.2923074E+00  (-0.2923894E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6655567 magnetization       0.0060048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4916
  0.4916

  free energy =  -0.182328754159E+04  energy without entropy=  -0.182328754159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1567
    SETDIJ:  cpu time      1.0148: real time      1.0194
    EDDIAG:  cpu time      0.6396: real time      0.6450
  RMM-DIIS:  cpu time      3.6589: real time      3.6934
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7537: real time      5.8015

 eigenvalue-minimisations  :  3719
 total energy-change (2. order) :-0.7140867E-01  (-0.6234028E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6628612 magnetization       0.0044565

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5250
  0.5250  0.5250

  free energy =  -0.182335895026E+04  energy without entropy=  -0.182335895026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0161: real time      1.0207
    EDDIAG:  cpu time      0.7124: real time      0.7295
  RMM-DIIS:  cpu time      3.2680: real time      3.2971
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4301: real time      5.4841

 eigenvalue-minimisations  :  3347
 total energy-change (2. order) :-0.7609266E-02  (-0.6948626E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6652335 magnetization       0.0031722

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5687
  0.6391  0.6391  0.4278

  free energy =  -0.182336655953E+04  energy without entropy=  -0.182336655953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1592: real time      0.1638
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6401: real time      0.6459
  RMM-DIIS:  cpu time      3.0892: real time      3.1166
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1897: real time      5.2345

 eigenvalue-minimisations  :  3083
 total energy-change (2. order) :-0.1109345E-02  (-0.1086543E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6675891 magnetization       0.0023254

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.8054  0.8054  0.4623  0.4623

  free energy =  -0.182336766888E+04  energy without entropy=  -0.182336766888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.6365: real time      0.6423
  RMM-DIIS:  cpu time      2.5794: real time      2.6017
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5161: real time      4.5516

 eigenvalue-minimisations  :  2551
 total energy-change (2. order) :-0.1379134E-03  (-0.1284638E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6675891 magnetization       0.0023254

  free energy =  -0.182336780679E+04  energy without entropy=  -0.182336780679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.506  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.001
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.003  -0.000   0.002
 
    CHARGE:  cpu time      0.1430: real time      0.1439
    FORLOC:  cpu time      0.0503: real time      0.0506
    FORNL :  cpu time      1.7089: real time      1.7227
    FORCOR:  cpu time      1.2217: real time      1.2286
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780679 eV

  energy  without entropy=    -1823.36780679  energy(sigma->0) =    -1823.36780679
 
 d Force =-0.1042239E-05[-0.115E-05,-0.931E-06]  d Energy =-0.3311237E-04 0.321E-04
 d Force = 0.3486739E-03[ 0.348E-03, 0.350E-03]  d Ewald  = 0.3486734E-03 0.495E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2213: real time      1.2279


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002778    0.001321
  FORCE total and by dimension    0.022888    0.002726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.979
    WAVPRE:  cpu time      0.4371: real time      0.4858
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135681.08 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6286: real time      0.6337
     LOOP+:  cpu time     40.9883: real time     41.3936


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0196: real time      1.0247
     EDDAV:  cpu time      8.7146: real time      8.7876
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0060: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time     10.0328: real time     10.1133

 eigenvalue-minimisations  :  6060
 total energy-change (2. order) : 0.8334016E-01  (-0.5526037E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6672173 magnetization       0.0028262

  free energy =  -0.182328432872E+04  energy without entropy=  -0.182328432872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1784: real time      0.1797
    SETDIJ:  cpu time      1.0241: real time      1.0374
    EDDIAG:  cpu time      0.6553: real time      0.6609
  RMM-DIIS:  cpu time      3.3532: real time      3.3826
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4990: real time      5.5506

 eigenvalue-minimisations  :  3454
 total energy-change (2. order) :-0.6618985E-01  (-0.6615515E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6669926 magnetization       0.0026869

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.182335051857E+04  energy without entropy=  -0.182335051857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6387: real time      0.6443
  RMM-DIIS:  cpu time      3.6837: real time      3.7166
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7693: real time      5.8160

 eigenvalue-minimisations  :  3757
 total energy-change (2. order) :-0.1516315E-01  (-0.1428980E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6666923 magnetization       0.0018883

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350  0.6350

  free energy =  -0.182336568171E+04  energy without entropy=  -0.182336568171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0160: real time      1.0210
    EDDIAG:  cpu time      1.5525: real time      1.5614
  RMM-DIIS:  cpu time      3.3513: real time      3.3813
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1878: real time      0.1889
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3976: real time      6.4447

 eigenvalue-minimisations  :  3372
 total energy-change (2. order) :-0.1778424E-02  (-0.1673094E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688194 magnetization       0.0009416

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8413
  0.9691  0.9691  0.5859

  free energy =  -0.182336746014E+04  energy without entropy=  -0.182336746014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0787: real time      1.0840
    EDDIAG:  cpu time      1.3982: real time      1.4066
  RMM-DIIS:  cpu time      2.8605: real time      2.8864
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7714: real time      5.8140

 eigenvalue-minimisations  :  2836
 total energy-change (2. order) :-0.3026891E-03  (-0.3001254E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717431 magnetization       0.0004004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8956
  1.3599  0.8304  0.8304  0.5618

  free energy =  -0.182336776283E+04  energy without entropy=  -0.182336776283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1489
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6345: real time      0.6400
  RMM-DIIS:  cpu time      2.3993: real time      2.4194
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3333: real time      4.3669

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.7183306E-04  (-0.7020404E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717431 magnetization       0.0004004

  free energy =  -0.182336783466E+04  energy without entropy=  -0.182336783466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1430
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7172: real time      1.7307
    FORCOR:  cpu time      1.2011: real time      1.2156
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783466 eV

  energy  without entropy=    -1823.36783466  energy(sigma->0) =    -1823.36783466
 
 d Force =-0.1128075E-05[-0.125E-05,-0.100E-05]  d Energy = 0.2787123E-04-0.290E-04
 d Force = 0.3225490E-03[ 0.321E-03, 0.324E-03]  d Ewald  = 0.3225488E-03 0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002601    0.001302
  FORCE total and by dimension    0.022544    0.002573
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.868 BETA=-0.872
    WAVPRE:  cpu time      0.4406: real time      0.4903
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135681.77 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6310: real time      0.6361
     LOOP+:  cpu time     43.3083: real time     43.7431


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1507
    SETDIJ:  cpu time      1.0182: real time      1.0234
     EDDAV:  cpu time      6.8193: real time      6.8756
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.1365: real time      8.2005

 eigenvalue-minimisations  :  4566
 total energy-change (2. order) : 0.3413218E-01  (-0.1562022E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6772570 magnetization      -0.0001001

  free energy =  -0.182333363064E+04  energy without entropy=  -0.182333363064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1694
    SETDIJ:  cpu time      1.0138: real time      1.0199
    EDDIAG:  cpu time      0.6513: real time      0.6576
  RMM-DIIS:  cpu time      3.3701: real time      3.4087
    ORTHCH:  cpu time      0.1416: real time      0.1429
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1572
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4886: real time      5.5606

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.2686681E-01  (-0.2687661E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702818 magnetization       0.0028352

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717

  free energy =  -0.182336049745E+04  energy without entropy=  -0.182336049745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0133: real time      1.0194
    EDDIAG:  cpu time      0.6349: real time      0.6414
  RMM-DIIS:  cpu time      3.5634: real time      3.6017
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1438: real time      0.1449
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6434: real time      5.6979

 eigenvalue-minimisations  :  3641
 total energy-change (2. order) :-0.6453872E-02  (-0.6041020E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6686216 magnetization       0.0015737

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7283
  0.7283  0.7283

  free energy =  -0.182336695132E+04  energy without entropy=  -0.182336695132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0215: real time      1.0277
    EDDIAG:  cpu time      0.6392: real time      0.6454
  RMM-DIIS:  cpu time      3.0018: real time      3.0323
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0938: real time      5.1401

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.7326766E-03  (-0.6743122E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701909 magnetization       0.0009061

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9421
  1.3510  0.8396  0.6356

  free energy =  -0.182336768400E+04  energy without entropy=  -0.182336768400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1517
    SETDIJ:  cpu time      1.0135: real time      1.0196
    EDDIAG:  cpu time      0.6364: real time      0.6425
  RMM-DIIS:  cpu time      2.5452: real time      2.5806
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4832: real time      4.5336

 eigenvalue-minimisations  :  2501
 total energy-change (2. order) :-0.1322948E-03  (-0.1282777E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701909 magnetization       0.0009061

  free energy =  -0.182336781629E+04  energy without entropy=  -0.182336781629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7175: real time      1.7318
    FORCOR:  cpu time      1.1925: real time      1.1986
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781629 eV

  energy  without entropy=    -1823.36781629  energy(sigma->0) =    -1823.36781629
 
 d Force =-0.1229878E-05[-0.134E-05,-0.112E-05]  d Energy =-0.1836603E-04 0.171E-04
 d Force = 0.2931445E-03[ 0.292E-03, 0.294E-03]  d Ewald  = 0.2931452E-03-0.618E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002685    0.001313
  FORCE total and by dimension    0.022742    0.002668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.955
    WAVPRE:  cpu time      0.4436: real time      0.4886
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135681.95 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6360: real time      0.6414
     LOOP+:  cpu time     34.3719: real time     34.7505


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1473
    SETDIJ:  cpu time      1.0175: real time      1.0226
     EDDAV:  cpu time      6.8313: real time      6.8911
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1786: real time      0.1804
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.1786: real time      8.2471

 eigenvalue-minimisations  :  4590
 total energy-change (2. order) : 0.4264424E-01  (-0.6252622E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689603 magnetization      -0.0036075

  free energy =  -0.182332503976E+04  energy without entropy=  -0.182332503976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1910: real time      0.1927
    SETDIJ:  cpu time      1.0176: real time      1.0227
    EDDIAG:  cpu time      0.7476: real time      0.7534
  RMM-DIIS:  cpu time      3.2864: real time      3.3174
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5274: real time      5.5731

 eigenvalue-minimisations  :  3361
 total energy-change (2. order) :-0.3465721E-01  (-0.3466234E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690736 magnetization      -0.0016705

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  0.5313

  free energy =  -0.182335969697E+04  energy without entropy=  -0.182335969697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6345: real time      0.6399
  RMM-DIIS:  cpu time      3.4936: real time      3.5249
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1775: real time      0.1785
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6084: real time      5.6534

 eigenvalue-minimisations  :  3531
 total energy-change (2. order) :-0.7173893E-02  (-0.6555948E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6692964 magnetization      -0.0006724

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5452
  0.5452  0.5452

  free energy =  -0.182336687087E+04  energy without entropy=  -0.182336687087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6390: real time      0.6448
  RMM-DIIS:  cpu time      2.9202: real time      2.9536
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1434: real time      0.1447
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0045: real time      5.0522

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) :-0.8037772E-03  (-0.7149637E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699620 magnetization      -0.0002854

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6508
  0.7281  0.7281  0.4962

  free energy =  -0.182336767464E+04  energy without entropy=  -0.182336767464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6346: real time      0.6402
  RMM-DIIS:  cpu time      2.5461: real time      2.5678
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4802: real time      4.5149

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1417989E-03  (-0.1340184E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699620 magnetization      -0.0002854

  free energy =  -0.182336781644E+04  energy without entropy=  -0.182336781644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0490: real time      0.0493
    FORNL :  cpu time      1.7150: real time      1.7289
    FORCOR:  cpu time      1.1920: real time      1.1978
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781644 eV

  energy  without entropy=    -1823.36781644  energy(sigma->0) =    -1823.36781644
 
 d Force =-0.1285076E-05[-0.136E-05,-0.121E-05]  d Energy = 0.1485460E-06-0.143E-05
 d Force = 0.2611426E-03[ 0.260E-03, 0.262E-03]  d Ewald  = 0.2611426E-03 0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002781    0.001322
  FORCE total and by dimension    0.022900    0.002776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.14E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.928
    WAVPRE:  cpu time      0.4412: real time      0.5076
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135682.45 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6294: real time      0.6345
     LOOP+:  cpu time     34.2914: real time     34.6600


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1498
    SETDIJ:  cpu time      1.0159: real time      1.0211
     EDDAV:  cpu time      5.5455: real time      5.5984
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1437: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.8567: real time      6.9180

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) : 0.1495423E-01  (-0.8190036E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693661 magnetization      -0.0007256

  free energy =  -0.182335272042E+04  energy without entropy=  -0.182335272042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0153: real time      1.0202
    EDDIAG:  cpu time      0.6560: real time      0.6615
  RMM-DIIS:  cpu time      3.1134: real time      3.1405
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0006: real time      0.0084
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2169: real time      5.2657

 eigenvalue-minimisations  :  3190
 total energy-change (2. order) :-0.1181883E-01  (-0.1181923E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698004 magnetization       0.0002532

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5478
  0.5478

  free energy =  -0.182336453925E+04  energy without entropy=  -0.182336453925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0135: real time      1.0188
    EDDIAG:  cpu time      0.6352: real time      0.6406
  RMM-DIIS:  cpu time      3.3725: real time      3.4052
    ORTHCH:  cpu time      0.1541: real time      0.1620
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4704: real time      5.5239

 eigenvalue-minimisations  :  3387
 total energy-change (2. order) :-0.2949336E-02  (-0.2714182E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700044 magnetization       0.0002230

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5816
  0.5816  0.5816

  free energy =  -0.182336748859E+04  energy without entropy=  -0.182336748859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0141: real time      1.0194
    EDDIAG:  cpu time      0.6410: real time      0.6466
  RMM-DIIS:  cpu time      2.6064: real time      2.6291
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6944: real time      4.7312

 eigenvalue-minimisations  :  2491
 total energy-change (2. order) :-0.2873758E-03  (-0.2475458E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707099 magnetization       0.0001766

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  0.9076  0.9076  0.5560

  free energy =  -0.182336777596E+04  energy without entropy=  -0.182336777596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1944: real time      0.1957
    SETDIJ:  cpu time      1.0139: real time      1.0197
    EDDIAG:  cpu time      0.6362: real time      0.6417
  RMM-DIIS:  cpu time      2.3601: real time      2.3803
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3423: real time      4.3762

 eigenvalue-minimisations  :  2202
 total energy-change (2. order) :-0.5836246E-04  (-0.5493854E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707099 magnetization       0.0001766

  free energy =  -0.182336783432E+04  energy without entropy=  -0.182336783432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
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   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000  -0.000   0.000
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   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
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  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
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  156       -0.000   0.000   0.000   0.000
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  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
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  183        0.000  -0.000   0.000  -0.000
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  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
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  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7192: real time      1.7325
    FORCOR:  cpu time      1.1917: real time      1.1989
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783432 eV

  energy  without entropy=    -1823.36783432  energy(sigma->0) =    -1823.36783432
 
 d Force =-0.1328768E-05[-0.143E-05,-0.123E-05]  d Energy = 0.1788172E-04-0.192E-04
 d Force = 0.2266138E-03[ 0.226E-03, 0.228E-03]  d Ewald  = 0.2266133E-03 0.538E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002807    0.001326
  FORCE total and by dimension    0.022965    0.002800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.920
    WAVPRE:  cpu time     12.5740: real time     13.0783
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135682.72 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6354: real time      0.6404
     LOOP+:  cpu time     44.2179: real time     45.0037


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0187: real time      1.0237
     EDDAV:  cpu time      6.8063: real time      6.8717
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.1240: real time      8.1970

 eigenvalue-minimisations  :  4500
 total energy-change (2. order) : 0.9562187E-01  (-0.2657655E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6771662 magnetization      -0.0052234

  free energy =  -0.182327215409E+04  energy without entropy=  -0.182327215409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1512
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6487: real time      0.6542
  RMM-DIIS:  cpu time      3.1486: real time      3.1761
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2484: real time      5.2895

 eigenvalue-minimisations  :  3214
 total energy-change (2. order) :-0.7942082E-01  (-0.7944858E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708337 magnetization      -0.0060374

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4860
  0.4860

  free energy =  -0.182335157491E+04  energy without entropy=  -0.182335157491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0138: real time      1.0191
    EDDIAG:  cpu time      0.6347: real time      0.6403
  RMM-DIIS:  cpu time      3.2410: real time      3.2921
    ORTHCH:  cpu time      0.1675: real time      0.1686
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.1993: real time      0.2004
    MIXING:  cpu time      0.0051: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      5.4134: real time      5.4790

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1383914E-01  (-0.1266462E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6677102 magnetization      -0.0036832

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5448
  0.5448  0.5448

  free energy =  -0.182336541405E+04  energy without entropy=  -0.182336541405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1871
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.8733: real time      0.8795
  RMM-DIIS:  cpu time      2.8831: real time      2.9079
    ORTHCH:  cpu time      0.1399: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2152: real time      5.2832

 eigenvalue-minimisations  :  2885
 total energy-change (2. order) :-0.2122379E-02  (-0.2075216E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6683695 magnetization      -0.0023197

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5881
  0.6625  0.6625  0.4393

  free energy =  -0.182336753643E+04  energy without entropy=  -0.182336753643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0148: real time      1.0199
    EDDIAG:  cpu time      0.6354: real time      0.6410
  RMM-DIIS:  cpu time      2.6073: real time      2.6298
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6906: real time      4.7271

 eigenvalue-minimisations  :  2499
 total energy-change (2. order) :-0.2658444E-03  (-0.2656634E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695605 magnetization      -0.0016367

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.8996  0.8996  0.4889  0.4889

  free energy =  -0.182336780228E+04  energy without entropy=  -0.182336780228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6404: real time      0.6460
  RMM-DIIS:  cpu time      2.5531: real time      2.6242
    ORTHCH:  cpu time      0.1818: real time      0.1833
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.5360: real time      4.6203

 eigenvalue-minimisations  :  2108
 total energy-change (2. order) :-0.3894117E-04  (-0.3871697E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695605 magnetization      -0.0016367

  free energy =  -0.182336784122E+04  energy without entropy=  -0.182336784122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.001
 
    CHARGE:  cpu time      0.1411: real time      0.1420
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7103: real time      1.7236
    FORCOR:  cpu time      1.1920: real time      1.1980
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784122 eV

  energy  without entropy=    -1823.36784122  energy(sigma->0) =    -1823.36784122
 
 d Force =-0.1403890E-05[-0.151E-05,-0.130E-05]  d Energy = 0.6893701E-05-0.830E-05
 d Force = 0.1893883E-03[ 0.188E-03, 0.190E-03]  d Ewald  = 0.1893885E-03-0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002805    0.001353
  FORCE total and by dimension    0.023434    0.002786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367841  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.938
    WAVPRE:  cpu time      0.4392: real time      0.4935
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135682.98 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6293: real time      0.6343
     LOOP+:  cpu time     38.7113: real time     39.1784


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0168: real time      1.0220
     EDDAV:  cpu time      7.1166: real time      7.1786
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      1.1804: real time      1.1960
    MIXING:  cpu time      0.0061: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      9.4704: real time      9.5550

 eigenvalue-minimisations  :  4806
 total energy-change (2. order) : 0.7772360E-01  (-0.1257544E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6656859 magnetization       0.0028023

  free energy =  -0.182329007868E+04  energy without entropy=  -0.182329007868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1794: real time      0.1818
    SETDIJ:  cpu time      1.0325: real time      1.0378
    EDDIAG:  cpu time      0.7588: real time      0.7720
  RMM-DIIS:  cpu time      3.3089: real time      3.3412
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5643: real time      5.6196

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.6428180E-01  (-0.6428269E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695969 magnetization      -0.0017773

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4787
  0.4787

  free energy =  -0.182335436048E+04  energy without entropy=  -0.182335436048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0151: real time      1.0203
    EDDIAG:  cpu time      0.6389: real time      0.6449
  RMM-DIIS:  cpu time      3.4177: real time      3.4479
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5046: real time      5.5497

 eigenvalue-minimisations  :  3475
 total energy-change (2. order) :-0.1142400E-01  (-0.1032447E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699156 magnetization      -0.0020973

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5600
  0.5600  0.5600

  free energy =  -0.182336578448E+04  energy without entropy=  -0.182336578448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1469
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6417: real time      0.6471
  RMM-DIIS:  cpu time      2.8968: real time      2.9291
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1516: real time      0.1527
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9913: real time      5.0374

 eigenvalue-minimisations  :  2906
 total energy-change (2. order) :-0.1751283E-02  (-0.1666885E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702263 magnetization      -0.0013776

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.7161  0.7161  0.4639

  free energy =  -0.182336753576E+04  energy without entropy=  -0.182336753576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6354: real time      0.6411
  RMM-DIIS:  cpu time      2.5548: real time      2.5770
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6393: real time      4.6754

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.2514056E-03  (-0.2452826E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707936 magnetization      -0.0009003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  1.0656  1.0656  0.5422  0.5422

  free energy =  -0.182336778717E+04  energy without entropy=  -0.182336778717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1470
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6399: real time      0.6455
  RMM-DIIS:  cpu time      2.3512: real time      2.3709
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2884: real time      4.3212

 eigenvalue-minimisations  :  2206
 total energy-change (2. order) :-0.4632054E-04  (-0.4524503E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707936 magnetization      -0.0009003

  free energy =  -0.182336783349E+04  energy without entropy=  -0.182336783349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7163: real time      1.7297
    FORCOR:  cpu time      1.1923: real time      1.1990
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783349 eV

  energy  without entropy=    -1823.36783349  energy(sigma->0) =    -1823.36783349
 
 d Force =-0.1478221E-05[-0.159E-05,-0.137E-05]  d Energy =-0.7728784E-05 0.625E-05
 d Force = 0.1493880E-03[ 0.148E-03, 0.150E-03]  d Ewald  = 0.1493883E-03-0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002939    0.001355
  FORCE total and by dimension    0.023472    0.002930
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.876 BETA=-0.882
    WAVPRE:  cpu time      0.4566: real time      0.5227
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135683.59 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6287: real time      0.6339
     LOOP+:  cpu time     39.9636: real time     40.3890


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1805: real time      0.1824
    SETDIJ:  cpu time      1.0173: real time      1.0224
     EDDAV:  cpu time      6.3950: real time      6.4492
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1509: real time      0.1523
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      7.7508: real time      7.8135

 eigenvalue-minimisations  :  4206
 total energy-change (2. order) : 0.2338078E-01  (-0.1547137E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713700 magnetization       0.0004696

  free energy =  -0.182334440639E+04  energy without entropy=  -0.182334440639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0149: real time      1.0198
    EDDIAG:  cpu time      0.6523: real time      0.6577
  RMM-DIIS:  cpu time      3.2809: real time      3.3152
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3800: real time      5.4278

 eigenvalue-minimisations  :  3316
 total energy-change (2. order) :-0.1780430E-01  (-0.1780425E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710064 magnetization      -0.0007032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5872
  0.5872

  free energy =  -0.182336221069E+04  energy without entropy=  -0.182336221069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0154: real time      1.0203
    EDDIAG:  cpu time      0.6411: real time      0.6469
  RMM-DIIS:  cpu time      3.3632: real time      3.3930
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4511: real time      5.4949

 eigenvalue-minimisations  :  3409
 total energy-change (2. order) :-0.5097799E-02  (-0.4831669E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705431 magnetization      -0.0003853

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5627
  0.5627  0.5627

  free energy =  -0.182336730849E+04  energy without entropy=  -0.182336730849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6439: real time      0.6496
  RMM-DIIS:  cpu time      2.6745: real time      2.6975
    ORTHCH:  cpu time      0.1389: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7665: real time      4.8035

 eigenvalue-minimisations  :  2602
 total energy-change (2. order) :-0.4167953E-03  (-0.3726587E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710181 magnetization      -0.0002668

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7303
  0.8236  0.8236  0.5436

  free energy =  -0.182336772529E+04  energy without entropy=  -0.182336772529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1524
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      2.4145: real time      2.4361
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3589: real time      4.3936

 eigenvalue-minimisations  :  2275
 total energy-change (2. order) :-0.9637223E-04  (-0.9223115E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710181 magnetization      -0.0002668

  free energy =  -0.182336782166E+04  energy without entropy=  -0.182336782166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1433
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.8557: real time      1.8705
    FORCOR:  cpu time      1.2030: real time      1.2091
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782166 eV

  energy  without entropy=    -1823.36782166  energy(sigma->0) =    -1823.36782166
 
 d Force =-0.1564153E-05[-0.167E-05,-0.145E-05]  d Energy =-0.1183053E-04 0.103E-04
 d Force = 0.1071456E-03[ 0.106E-03, 0.108E-03]  d Ewald  = 0.1071454E-03 0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002921    0.001382
  FORCE total and by dimension    0.023930    0.002921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.918 BETA=-0.923
    WAVPRE:  cpu time      0.4410: real time      0.4895
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135684.16 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6297: real time      0.6350
     LOOP+:  cpu time     33.3530: real time     33.6820


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0170: real time      1.0220
     EDDAV:  cpu time      7.1375: real time      7.1983
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4496: real time      8.5180

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.9007914E-01  (-0.7532783E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6751252 magnetization       0.0029939

  free energy =  -0.182327764614E+04  energy without entropy=  -0.182327764614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1718: real time      0.1730
    SETDIJ:  cpu time      1.0164: real time      1.0223
    EDDIAG:  cpu time      0.6495: real time      0.6551
  RMM-DIIS:  cpu time      3.3220: real time      3.3512
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4472: real time      5.4912

 eigenvalue-minimisations  :  3409
 total energy-change (2. order) :-0.7535029E-01  (-0.7537838E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703256 magnetization       0.0053780

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4881
  0.4881

  free energy =  -0.182335299644E+04  energy without entropy=  -0.182335299644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6393: real time      0.6453
  RMM-DIIS:  cpu time      3.3472: real time      3.3780
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4345: real time      5.4795

 eigenvalue-minimisations  :  3403
 total energy-change (2. order) :-0.1223501E-01  (-0.1097293E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6679030 magnetization       0.0038284

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5563
  0.5563  0.5563

  free energy =  -0.182336523144E+04  energy without entropy=  -0.182336523144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6383: real time      0.6439
  RMM-DIIS:  cpu time      2.9760: real time      3.0041
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0620: real time      5.1039

 eigenvalue-minimisations  :  2958
 total energy-change (2. order) :-0.2303637E-02  (-0.2228575E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6682603 magnetization       0.0023024

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5836
  0.6564  0.6564  0.4379

  free energy =  -0.182336753508E+04  energy without entropy=  -0.182336753508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0171: real time      1.0254
    EDDIAG:  cpu time      0.6859: real time      0.6915
  RMM-DIIS:  cpu time      2.6258: real time      2.6486
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      4.7641: real time      4.8060

 eigenvalue-minimisations  :  2523
 total energy-change (2. order) :-0.2519567E-03  (-0.2485833E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693717 magnetization       0.0015739

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.8905  0.8905  0.4886  0.4886

  free energy =  -0.182336778704E+04  energy without entropy=  -0.182336778704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1543: real time      0.1597
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      2.3365: real time      2.3572
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2826: real time      4.3202

 eigenvalue-minimisations  :  2177
 total energy-change (2. order) :-0.4507057E-04  (-0.4415475E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693717 magnetization       0.0015739

  free energy =  -0.182336783211E+04  energy without entropy=  -0.182336783211E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.001
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7171: real time      1.7308
    FORCOR:  cpu time      1.1927: real time      1.1989
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783211 eV

  energy  without entropy=    -1823.36783211  energy(sigma->0) =    -1823.36783211
 
 d Force =-0.1632107E-05[-0.173E-05,-0.154E-05]  d Energy = 0.1044731E-04-0.121E-04
 d Force = 0.6235419E-04[ 0.615E-04, 0.632E-04]  d Ewald  = 0.6235450E-04-0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2169


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002984    0.001389
  FORCE total and by dimension    0.024065    0.002975
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367832  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.875 BETA=-0.881
    WAVPRE:  cpu time      0.4360: real time      0.4918
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135685.08 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6934: real time      0.6994
     LOOP+:  cpu time     38.9962: real time     39.3813


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1507
    SETDIJ:  cpu time      1.0176: real time      1.0227
     EDDAV:  cpu time      5.0741: real time      5.1155
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1476
    MIXING:  cpu time      0.0055: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      6.3939: real time      6.4431

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.4754397E-02  (-0.1106369E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696338 magnetization       0.0025508

  free energy =  -0.182336303264E+04  energy without entropy=  -0.182336303264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1484
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6498: real time      0.6552
  RMM-DIIS:  cpu time      4.7540: real time      4.7880
    ORTHCH:  cpu time      0.2137: real time      0.2150
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.9279: real time      6.9759

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.3839252E-02  (-0.3836083E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707770 magnetization       0.0008502

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7169
  0.7169

  free energy =  -0.182336687189E+04  energy without entropy=  -0.182336687189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6421: real time      0.6477
  RMM-DIIS:  cpu time      4.2605: real time      4.2918
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3524: real time      6.3974

 eigenvalue-minimisations  :  3143
 total energy-change (2. order) :-0.8372675E-03  (-0.7616002E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712618 magnetization       0.0002700

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8480
  1.0164  0.6796

  free energy =  -0.182336770916E+04  energy without entropy=  -0.182336770916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0150: real time      1.0202
    EDDIAG:  cpu time      0.6368: real time      0.6424
  RMM-DIIS:  cpu time      2.4158: real time      2.4371
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3534: real time      4.3877

 eigenvalue-minimisations  :  2295
 total energy-change (2. order) :-0.1039358E-03  (-0.8896210E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712618 magnetization       0.0002700

  free energy =  -0.182336781309E+04  energy without entropy=  -0.182336781309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1434
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7160: real time      1.7297
    FORCOR:  cpu time      1.1913: real time      1.1974
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781309 eV

  energy  without entropy=    -1823.36781309  energy(sigma->0) =    -1823.36781309
 
 d Force =-0.1715472E-05[-0.184E-05,-0.159E-05]  d Energy =-0.1901157E-04 0.173E-04
 d Force = 0.1670966E-04[ 0.159E-04, 0.175E-04]  d Ewald  = 0.1670978E-04-0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002985    0.001410
  FORCE total and by dimension    0.024430    0.002972
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.900 BETA=-0.906
    WAVPRE:  cpu time      0.4370: real time      0.4890
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135685.69 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6696: real time      0.6752
     LOOP+:  cpu time     29.5549: real time     29.8324


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1660: real time      0.1678
    SETDIJ:  cpu time      1.0183: real time      1.0234
     EDDAV:  cpu time      5.0436: real time      5.0855
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3779: real time      6.4277

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) : 0.5979724E-02  (-0.1444735E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6734986 magnetization       0.0002974

  free energy =  -0.182336172943E+04  energy without entropy=  -0.182336172943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1695: real time      0.1709
    SETDIJ:  cpu time      1.0147: real time      1.0203
    EDDIAG:  cpu time      0.6541: real time      0.6597
  RMM-DIIS:  cpu time      3.0474: real time      3.0734
    ORTHCH:  cpu time      0.1447: real time      0.1459
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1784: real time      5.2192

 eigenvalue-minimisations  :  3087
 total energy-change (2. order) :-0.4735644E-02  (-0.4727440E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720258 magnetization       0.0006088

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799

  free energy =  -0.182336646508E+04  energy without entropy=  -0.182336646508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6363: real time      0.6418
  RMM-DIIS:  cpu time      3.2571: real time      3.2922
    ORTHCH:  cpu time      0.1548: real time      0.1560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1505: real time      0.1515
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3640: real time      5.4131

 eigenvalue-minimisations  :  3213
 total energy-change (2. order) :-0.1218591E-02  (-0.1123858E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711278 magnetization       0.0002504

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7285
  0.7285  0.7285

  free energy =  -0.182336768367E+04  energy without entropy=  -0.182336768367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1852: real time      0.1865
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      2.3688: real time      2.3891
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3479: real time      4.3811

 eigenvalue-minimisations  :  2202
 total energy-change (2. order) :-0.1218700E-03  (-0.1019771E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711278 magnetization       0.0002504

  free energy =  -0.182336780554E+04  energy without entropy=  -0.182336780554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1432
    FORLOC:  cpu time      0.0496: real time      0.0499
    FORNL :  cpu time      1.7227: real time      1.7394
    FORCOR:  cpu time      1.1905: real time      1.1979
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780554 eV

  energy  without entropy=    -1823.36780554  energy(sigma->0) =    -1823.36780554
 
 d Force =-0.1789838E-05[-0.188E-05,-0.170E-05]  d Energy =-0.7554117E-05 0.576E-05
 d Force =-0.2904886E-04[-0.298E-04,-0.283E-04]  d Ewald  =-0.2904917E-04 0.306E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2092: real time      1.2176


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003007    0.001444
  FORCE total and by dimension    0.025016    0.002892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.939 BETA=-0.943
    WAVPRE:  cpu time      0.4389: real time      0.4927
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.36 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6468: real time      0.6528
     LOOP+:  cpu time     26.8082: real time     27.0849


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1613: real time      0.1629
    SETDIJ:  cpu time      1.0348: real time      1.0398
     EDDAV:  cpu time      6.9749: real time      7.0327
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0041: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      8.3225: real time      8.3879

 eigenvalue-minimisations  :  4614
 total energy-change (2. order) : 0.6077453E-01  (-0.1894743E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6683362 magnetization      -0.0025696

  free energy =  -0.182330690914E+04  energy without entropy=  -0.182330690914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1509
    SETDIJ:  cpu time      1.0177: real time      1.0227
    EDDIAG:  cpu time      0.6493: real time      0.6548
  RMM-DIIS:  cpu time      3.3036: real time      3.3345
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1472: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4090: real time      5.4537

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.5097646E-01  (-0.5097813E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696361 magnetization       0.0009788

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4729
  0.4729

  free energy =  -0.182335788560E+04  energy without entropy=  -0.182335788560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0137: real time      1.0189
    EDDIAG:  cpu time      0.6506: real time      0.6563
  RMM-DIIS:  cpu time      3.3371: real time      3.3678
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.2153: real time      0.2165
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5126: real time      5.5578

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.8343663E-02  (-0.7604858E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693507 magnetization       0.0012033

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5526
  0.5526  0.5526

  free energy =  -0.182336622926E+04  energy without entropy=  -0.182336622926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6746: real time      0.6801
  RMM-DIIS:  cpu time      2.9255: real time      2.9514
    ORTHCH:  cpu time      0.1424: real time      0.1436
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0531: real time      5.0930

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1390419E-02  (-0.1335695E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699680 magnetization       0.0008372

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.6735  0.6735  0.4382

  free energy =  -0.182336761968E+04  energy without entropy=  -0.182336761968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0134: real time      1.0190
    EDDIAG:  cpu time      0.6606: real time      0.6661
  RMM-DIIS:  cpu time      2.5106: real time      2.5327
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4689: real time      4.5044

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) :-0.1726533E-03  (-0.1689339E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699680 magnetization       0.0008372

  free energy =  -0.182336779233E+04  energy without entropy=  -0.182336779233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7422: real time      1.7560
    FORCOR:  cpu time      1.1932: real time      1.1992
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779233 eV

  energy  without entropy=    -1823.36779233  energy(sigma->0) =    -1823.36779233
 
 d Force =-0.1817177E-05[-0.190E-05,-0.173E-05]  d Energy =-0.1321037E-04 0.114E-04
 d Force =-0.7567904E-04[-0.764E-04,-0.750E-04]  d Ewald  =-0.7567927E-04 0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003049    0.001472
  FORCE total and by dimension    0.025499    0.002935
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.892 BETA=-0.896
    WAVPRE:  cpu time      0.4383: real time      0.4908
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135686.48 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6276: real time      0.6330
     LOOP+:  cpu time     34.2820: real time     34.6135


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1510
    SETDIJ:  cpu time      1.0179: real time      1.0230
     EDDAV:  cpu time      5.1321: real time      5.1766
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1482: real time      0.1491
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4518: real time      6.5039

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.6001771E-02  (-0.1579692E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705539 magnetization       0.0005709

  free energy =  -0.182336161791E+04  energy without entropy=  -0.182336161791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1761: real time      0.1784
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6467: real time      0.6522
  RMM-DIIS:  cpu time      3.1170: real time      3.1442
    ORTHCH:  cpu time      0.1363: real time      0.1377
       DOS:  cpu time      0.0005: real time      0.0064
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2374: real time      5.2857

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.4773736E-02  (-0.4771664E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709623 magnetization       0.0006292

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613

  free energy =  -0.182336639164E+04  energy without entropy=  -0.182336639164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6419: real time      0.6474
  RMM-DIIS:  cpu time      3.4077: real time      3.4433
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4941: real time      5.5434

 eigenvalue-minimisations  :  3383
 total energy-change (2. order) :-0.1266977E-02  (-0.1233637E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710498 magnetization       0.0003126

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  0.8672  0.6762

  free energy =  -0.182336765862E+04  energy without entropy=  -0.182336765862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6364: real time      0.6418
  RMM-DIIS:  cpu time      2.5369: real time      2.5601
    ORTHCH:  cpu time      0.1407: real time      0.1418
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4759: real time      4.5117

 eigenvalue-minimisations  :  2367
 total energy-change (2. order) :-0.1384783E-03  (-0.1340209E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710498 magnetization       0.0003126

  free energy =  -0.182336779710E+04  energy without entropy=  -0.182336779710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7137: real time      1.7286
    FORCOR:  cpu time      1.1914: real time      1.1975
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779710 eV

  energy  without entropy=    -1823.36779710  energy(sigma->0) =    -1823.36779710
 
 d Force =-0.1865675E-05[-0.198E-05,-0.176E-05]  d Energy = 0.4766953E-05-0.663E-05
 d Force =-0.1214962E-03[-0.122E-03,-0.121E-03]  d Ewald  =-0.1214961E-03-0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003073    0.001503
  FORCE total and by dimension    0.026038    0.002993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.910 BETA=-0.917
    WAVPRE:  cpu time      0.4402: real time      0.4893
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135686.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6307: real time      0.6361
     LOOP+:  cpu time     27.1787: real time     27.4591


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1469
    SETDIJ:  cpu time      1.0405: real time      1.0456
     EDDAV:  cpu time      5.7581: real time      5.8063
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      7.0943: real time      7.1501

 eigenvalue-minimisations  :  3678
 total energy-change (2. order) : 0.2950147E-01  (-0.3414909E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6742747 magnetization      -0.0000367

  free energy =  -0.182333815715E+04  energy without entropy=  -0.182333815715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1503
    SETDIJ:  cpu time      1.0148: real time      1.0198
    EDDIAG:  cpu time      0.6475: real time      0.6532
  RMM-DIIS:  cpu time      3.2033: real time      3.2307
    ORTHCH:  cpu time      0.1360: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0410
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2981: real time      5.3817

 eigenvalue-minimisations  :  3262
 total energy-change (2. order) :-0.2341475E-01  (-0.2342749E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711895 magnetization      -0.0003840

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5516
  0.5516

  free energy =  -0.182336157190E+04  energy without entropy=  -0.182336157190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6364: real time      0.6420
  RMM-DIIS:  cpu time      3.4375: real time      3.4887
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1909: real time      0.1919
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5663: real time      5.6315

 eigenvalue-minimisations  :  3454
 total energy-change (2. order) :-0.5481595E-02  (-0.5324651E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693594 magnetization      -0.0002853

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971  0.5971

  free energy =  -0.182336705349E+04  energy without entropy=  -0.182336705349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1709: real time      0.1722
    SETDIJ:  cpu time      1.0298: real time      1.0354
    EDDIAG:  cpu time      0.6380: real time      0.6436
  RMM-DIIS:  cpu time      2.9269: real time      2.9525
    ORTHCH:  cpu time      0.1424: real time      0.1436
       DOS:  cpu time      0.0006: real time      0.0016
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0554: real time      5.0967

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.6864215E-03  (-0.6769484E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701319 magnetization      -0.0001676

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7361
  0.8349  0.8349  0.5384

  free energy =  -0.182336773991E+04  energy without entropy=  -0.182336773991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1475
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6369: real time      0.6425
  RMM-DIIS:  cpu time      2.4036: real time      2.4246
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3394: real time      4.3734

 eigenvalue-minimisations  :  2287
 total energy-change (2. order) :-0.7538176E-04  (-0.7634426E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701319 magnetization      -0.0001676

  free energy =  -0.182336781530E+04  energy without entropy=  -0.182336781530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7962: real time      1.8106
    FORCOR:  cpu time      1.1948: real time      1.2010
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781530 eV

  energy  without entropy=    -1823.36781530  energy(sigma->0) =    -1823.36781530
 
 d Force =-0.1925798E-05[-0.203E-05,-0.183E-05]  d Energy = 0.1819821E-04-0.201E-04
 d Force =-0.1663451E-03[-0.167E-03,-0.166E-03]  d Ewald  =-0.1663449E-03-0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2302: real time      1.2382


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003040    0.001551
  FORCE total and by dimension    0.026856    0.003040
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.11E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
    WAVPRE:  cpu time      0.4462: real time      0.5038
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135686.86 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6278: real time      0.6329
     LOOP+:  cpu time     32.9563: real time     33.3561


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1490
    SETDIJ:  cpu time      1.0163: real time      1.0216
     EDDAV:  cpu time      7.1460: real time      7.2087
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      8.4590: real time      8.5301

 eigenvalue-minimisations  :  4842
 total energy-change (2. order) : 0.6393695E-01  (-0.3716330E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6647343 magnetization      -0.0060625

  free energy =  -0.182330380297E+04  energy without entropy=  -0.182330380297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1744: real time      0.1756
    SETDIJ:  cpu time      1.0167: real time      1.0217
    EDDIAG:  cpu time      0.6510: real time      0.6566
  RMM-DIIS:  cpu time      3.2616: real time      3.2899
    ORTHCH:  cpu time      0.1423: real time      0.1435
       DOS:  cpu time      0.0015: real time      0.0018
    CHARGE:  cpu time      0.1806: real time      0.1817
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4308: real time      5.4736

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.5271143E-01  (-0.5271529E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6682747 magnetization      -0.0014997

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4807
  0.4807

  free energy =  -0.182335651440E+04  energy without entropy=  -0.182335651440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6647: real time      0.6704
  RMM-DIIS:  cpu time      3.4872: real time      3.5179
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5988: real time      5.6434

 eigenvalue-minimisations  :  3572
 total energy-change (2. order) :-0.9638627E-02  (-0.8710009E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693535 magnetization       0.0000360

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  0.5566  0.5566

  free energy =  -0.182336615303E+04  energy without entropy=  -0.182336615303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0144: real time      1.0201
    EDDIAG:  cpu time      0.6419: real time      0.6474
  RMM-DIIS:  cpu time      2.9761: real time      3.0018
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1887: real time      0.1897
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1106: real time      5.1508

 eigenvalue-minimisations  :  2979
 total energy-change (2. order) :-0.1447808E-02  (-0.1360763E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702148 magnetization       0.0001522

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6860  0.6860  0.4451

  free energy =  -0.182336760084E+04  energy without entropy=  -0.182336760084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1589: real time      0.1641
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6356: real time      0.6410
  RMM-DIIS:  cpu time      2.5967: real time      2.6191
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5442: real time      4.5833

 eigenvalue-minimisations  :  2497
 total energy-change (2. order) :-0.1885092E-03  (-0.1833197E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702148 magnetization       0.0001522

  free energy =  -0.182336778935E+04  energy without entropy=  -0.182336778935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7130: real time      1.7280
    FORCOR:  cpu time      1.1929: real time      1.1990
    FORHAR:  cpu time      0.0619: real time      0.0621
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778935 eV

  energy  without entropy=    -1823.36778935  energy(sigma->0) =    -1823.36778935
 
 d Force =-0.1925991E-05[-0.199E-05,-0.186E-05]  d Energy =-0.2595051E-04 0.240E-04
 d Force =-0.2107158E-03[-0.211E-03,-0.210E-03]  d Ewald  =-0.2107160E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003063    0.001592
  FORCE total and by dimension    0.027567    0.003045
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.942
    WAVPRE:  cpu time     13.7765: real time     14.2551
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135686.92 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6340: real time      0.6390
     LOOP+:  cpu time     47.9758: real time     48.7318


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1501
    SETDIJ:  cpu time      1.0200: real time      1.0250
     EDDAV:  cpu time      6.9184: real time      6.9771
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.2388: real time      8.3050

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.5382197E-01  (-0.2274569E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6668947 magnetization       0.0052511

  free energy =  -0.182331377887E+04  energy without entropy=  -0.182331377887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1666: real time      0.1700
    SETDIJ:  cpu time      1.0345: real time      1.0402
    EDDIAG:  cpu time      0.6471: real time      0.6528
  RMM-DIIS:  cpu time      3.2915: real time      3.3205
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4241: real time      5.4697

 eigenvalue-minimisations  :  3354
 total energy-change (2. order) :-0.4353162E-01  (-0.4352456E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6685518 magnetization       0.0009834

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5416
  0.5416

  free energy =  -0.182335731049E+04  energy without entropy=  -0.182335731049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0156: real time      1.0206
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      3.4832: real time      3.5153
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5667: real time      5.6125

 eigenvalue-minimisations  :  3573
 total energy-change (2. order) :-0.9086924E-02  (-0.8402128E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691653 magnetization      -0.0002303

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5629
  0.5629  0.5629

  free energy =  -0.182336639741E+04  energy without entropy=  -0.182336639741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0147: real time      1.0199
    EDDIAG:  cpu time      0.6363: real time      0.6417
  RMM-DIIS:  cpu time      2.8921: real time      2.9175
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9764: real time      5.0156

 eigenvalue-minimisations  :  2891
 total energy-change (2. order) :-0.1209018E-02  (-0.1128458E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701029 magnetization      -0.0002605

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.7869  0.7869  0.5127

  free energy =  -0.182336760643E+04  energy without entropy=  -0.182336760643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1725: real time      0.1739
    SETDIJ:  cpu time      1.0381: real time      1.0447
    EDDIAG:  cpu time      0.9153: real time      0.9229
  RMM-DIIS:  cpu time      2.5519: real time      2.5746
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.8161: real time      4.8554

 eigenvalue-minimisations  :  2461
 total energy-change (2. order) :-0.1742045E-03  (-0.1692817E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701029 magnetization      -0.0002605

  free energy =  -0.182336778064E+04  energy without entropy=  -0.182336778064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000  -0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1423: real time      0.1431
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7173: real time      1.7309
    FORCOR:  cpu time      1.1919: real time      1.1978
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778064 eV

  energy  without entropy=    -1823.36778064  energy(sigma->0) =    -1823.36778064
 
 d Force =-0.1917434E-05[-0.202E-05,-0.182E-05]  d Energy =-0.8708870E-05 0.679E-05
 d Force =-0.2534888E-03[-0.254E-03,-0.253E-03]  d Ewald  =-0.2534886E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003049    0.001633
  FORCE total and by dimension    0.028292    0.003043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367781  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.961
    WAVPRE:  cpu time      0.4393: real time      0.4959
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135687.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6295: real time      0.6348
     LOOP+:  cpu time     34.5151: real time     34.8619


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1449: real time      0.1465
    SETDIJ:  cpu time      1.0194: real time      1.0244
     EDDAV:  cpu time      5.3883: real time      5.4342
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.7042: real time      6.7577

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.7519221E-02  (-0.8621190E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6733363 magnetization      -0.0005227

  free energy =  -0.182336008721E+04  energy without entropy=  -0.182336008721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1795
    SETDIJ:  cpu time      1.0164: real time      1.0215
    EDDIAG:  cpu time      0.6532: real time      0.6587
  RMM-DIIS:  cpu time      3.2524: real time      3.2801
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1491: real time      0.1518
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3617: real time      5.4333

 eigenvalue-minimisations  :  3335
 total energy-change (2. order) :-0.5862976E-02  (-0.5860276E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719164 magnetization      -0.0003414

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464

  free energy =  -0.182336595019E+04  energy without entropy=  -0.182336595019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      3.4749: real time      3.5068
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5593: real time      5.6050

 eigenvalue-minimisations  :  3535
 total energy-change (2. order) :-0.1688964E-02  (-0.1628762E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710146 magnetization      -0.0001486

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350  0.6350

  free energy =  -0.182336763915E+04  energy without entropy=  -0.182336763915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6414: real time      0.6470
  RMM-DIIS:  cpu time      2.6986: real time      2.7287
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.6406: real time      4.6837

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) :-0.1484312E-03  (-0.1382859E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710146 magnetization      -0.0001486

  free energy =  -0.182336778758E+04  energy without entropy=  -0.182336778758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7105: real time      1.7245
    FORCOR:  cpu time      1.1920: real time      1.1983
    FORHAR:  cpu time      0.0610: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778758 eV

  energy  without entropy=    -1823.36778758  energy(sigma->0) =    -1823.36778758
 
 d Force =-0.1930549E-05[-0.203E-05,-0.183E-05]  d Energy = 0.6945818E-05-0.888E-05
 d Force =-0.2956249E-03[-0.296E-03,-0.295E-03]  d Ewald  =-0.2956249E-03-0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003140    0.001683
  FORCE total and by dimension    0.029148    0.003131
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.970
    WAVPRE:  cpu time      0.4359: real time      0.4885
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135687.17 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6301: real time      0.6352
     LOOP+:  cpu time     27.7464: real time     28.0521


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0172: real time      1.0222
     EDDAV:  cpu time      5.0975: real time      5.1453
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4107: real time      6.4661

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1214657E-01  (-0.1140424E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711261 magnetization      -0.0005125

  free energy =  -0.182335549258E+04  energy without entropy=  -0.182335549258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6477: real time      0.6532
  RMM-DIIS:  cpu time      3.1982: real time      3.2261
    ORTHCH:  cpu time      0.1371: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1501: real time      0.1512
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2986: real time      5.3409

 eigenvalue-minimisations  :  3269
 total energy-change (2. order) :-0.9416711E-02  (-0.9415742E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706656 magnetization      -0.0005964

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673

  free energy =  -0.182336490929E+04  energy without entropy=  -0.182336490929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6410: real time      0.6467
  RMM-DIIS:  cpu time      3.4283: real time      3.4586
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5138: real time      5.5581

 eigenvalue-minimisations  :  3491
 total energy-change (2. order) :-0.2599716E-02  (-0.2468240E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702431 magnetization      -0.0002762

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5851
  0.5851  0.5851

  free energy =  -0.182336750901E+04  energy without entropy=  -0.182336750901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6384: real time      0.6437
  RMM-DIIS:  cpu time      2.6946: real time      2.7183
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7805: real time      4.8179

 eigenvalue-minimisations  :  2639
 total energy-change (2. order) :-0.2472585E-03  (-0.2226023E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708032 magnetization      -0.0001816

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7403
  0.8396  0.8396  0.5416

  free energy =  -0.182336775627E+04  energy without entropy=  -0.182336775627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2293: real time      0.2318
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6788: real time      0.6843
  RMM-DIIS:  cpu time      2.3691: real time      2.3898
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4284: real time      4.4633

 eigenvalue-minimisations  :  2221
 total energy-change (2. order) :-0.5738832E-04  (-0.5564005E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708032 magnetization      -0.0001816

  free energy =  -0.182336781365E+04  energy without entropy=  -0.182336781365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7240: real time      1.7373
    FORCOR:  cpu time      1.1942: real time      1.2007
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781365 eV

  energy  without entropy=    -1823.36781365  energy(sigma->0) =    -1823.36781365
 
 d Force =-0.1905655E-05[-0.198E-05,-0.183E-05]  d Energy = 0.2607274E-04-0.280E-04
 d Force =-0.3339264E-03[-0.334E-03,-0.334E-03]  d Ewald  =-0.3339265E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003201    0.001719
  FORCE total and by dimension    0.029766    0.003198
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.959
    WAVPRE:  cpu time      0.4395: real time      0.4932
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135687.23 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6342
     LOOP+:  cpu time     31.9315: real time     32.2503


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1494
    SETDIJ:  cpu time      1.0163: real time      1.0213
     EDDAV:  cpu time      5.2619: real time      5.3061
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.5773: real time      6.6291

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1053267E-01  (-0.1496691E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715331 magnetization      -0.0005392

  free energy =  -0.182335722360E+04  energy without entropy=  -0.182335722360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1540
    SETDIJ:  cpu time      1.0160: real time      1.0210
    EDDIAG:  cpu time      0.6454: real time      0.6509
  RMM-DIIS:  cpu time      3.0986: real time      3.1251
    ORTHCH:  cpu time      0.1369: real time      0.1381
       DOS:  cpu time      0.0006: real time      0.0168
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1911: real time      5.2536

 eigenvalue-minimisations  :  3158
 total energy-change (2. order) :-0.8020305E-02  (-0.8022132E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710388 magnetization      -0.0006196

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5285
  0.5285

  free energy =  -0.182336524390E+04  energy without entropy=  -0.182336524390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0155: real time      1.0203
    EDDIAG:  cpu time      2.8105: real time      2.8255
  RMM-DIIS:  cpu time      3.2730: real time      3.3017
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.5313: real time      7.5830

 eigenvalue-minimisations  :  3266
 total energy-change (2. order) :-0.2324641E-02  (-0.2228050E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704858 magnetization      -0.0001759

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5341
  0.5341  0.5341

  free energy =  -0.182336756854E+04  energy without entropy=  -0.182336756854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      1.0387: real time      1.0447
    EDDIAG:  cpu time      1.6918: real time      1.7016
  RMM-DIIS:  cpu time      2.5857: real time      2.6080
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7463: real time      5.7877

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.2001448E-03  (-0.1825315E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709392 magnetization      -0.0001465

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.7681  0.7681  0.4999

  free energy =  -0.182336776869E+04  energy without entropy=  -0.182336776869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6429: real time      0.6484
  RMM-DIIS:  cpu time      2.2952: real time      2.3147
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2374: real time      4.2700

 eigenvalue-minimisations  :  2077
 total energy-change (2. order) :-0.4535919E-04  (-0.4423086E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709392 magnetization      -0.0001465

  free energy =  -0.182336781405E+04  energy without entropy=  -0.182336781405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1433: real time      0.1448
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7784: real time      1.7917
    FORCOR:  cpu time      1.1923: real time      1.1982
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781405 eV

  energy  without entropy=    -1823.36781405  energy(sigma->0) =    -1823.36781405
 
 d Force =-0.1845842E-05[-0.191E-05,-0.178E-05]  d Energy = 0.3911846E-06-0.224E-05
 d Force =-0.3681192E-03[-0.368E-03,-0.368E-03]  d Ewald  =-0.3681192E-03 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2304: real time      1.2388


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003238    0.001759
  FORCE total and by dimension    0.030461    0.003233
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.98E-06

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
    WAVPRE:  cpu time      0.4356: real time      0.4923
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135686.86 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6282: real time      0.6333
     LOOP+:  cpu time     34.8563: real time     35.2050


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0163: real time      1.0215
     EDDAV:  cpu time      5.4969: real time      5.5421
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1489: real time      0.1499
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.8160: real time      6.8689

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.9333188E-02  (-0.2990267E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705614 magnetization       0.0010893

  free energy =  -0.182335843550E+04  energy without entropy=  -0.182335843550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0148: real time      1.0199
    EDDIAG:  cpu time      0.6515: real time      0.6569
  RMM-DIIS:  cpu time      3.1634: real time      3.1910
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2620: real time      5.3033

 eigenvalue-minimisations  :  3214
 total energy-change (2. order) :-0.7273935E-02  (-0.7275298E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709188 magnetization       0.0002181

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5437
  0.5437

  free energy =  -0.182336570943E+04  energy without entropy=  -0.182336570943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0130: real time      1.0183
    EDDIAG:  cpu time      0.6399: real time      0.6456
  RMM-DIIS:  cpu time      3.2552: real time      3.2835
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3410: real time      5.3836

 eigenvalue-minimisations  :  3115
 total energy-change (2. order) :-0.1838495E-02  (-0.1700996E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711355 magnetization       0.0000183

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5456
  0.5456  0.5456

  free energy =  -0.182336754793E+04  energy without entropy=  -0.182336754793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1863: real time      0.1876
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      2.4670: real time      2.4878
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.5922: real time      4.6268

 eigenvalue-minimisations  :  2270
 total energy-change (2. order) :-0.2133214E-03  (-0.1861152E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713560 magnetization       0.0000066

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6700
  0.7624  0.7624  0.4851

  free energy =  -0.182336776125E+04  energy without entropy=  -0.182336776125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0135: real time      1.0187
    EDDIAG:  cpu time      0.6415: real time      0.6471
  RMM-DIIS:  cpu time      2.2983: real time      2.3173
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.2371: real time      4.2691

 eigenvalue-minimisations  :  1989
 total energy-change (2. order) :-0.4952810E-04  (-0.4679980E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713560 magnetization       0.0000066

  free energy =  -0.182336781078E+04  energy without entropy=  -0.182336781078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7097: real time      1.7716
    FORCOR:  cpu time      1.1941: real time      1.2013
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781078 eV

  energy  without entropy=    -1823.36781078  energy(sigma->0) =    -1823.36781078
 
 d Force =-0.1772161E-05[-0.184E-05,-0.170E-05]  d Energy =-0.3268477E-05 0.150E-05
 d Force =-0.3997388E-03[-0.400E-03,-0.399E-03]  d Ewald  =-0.3997390E-03 0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003326    0.001797
  FORCE total and by dimension    0.031123    0.003322
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
    WAVPRE:  cpu time      0.4333: real time      0.4882
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135686.52 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6290: real time      0.6340
     LOOP+:  cpu time     31.7304: real time     32.0818


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0182: real time      1.0232
     EDDAV:  cpu time      5.9137: real time      5.9634
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      7.2307: real time      7.2879

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) : 0.1950767E-01  (-0.4609596E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688567 magnetization       0.0025534

  free energy =  -0.182334825358E+04  energy without entropy=  -0.182334825358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1504
    SETDIJ:  cpu time      1.0149: real time      1.0202
    EDDIAG:  cpu time      0.6441: real time      0.6495
  RMM-DIIS:  cpu time      3.1802: real time      3.2079
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1494: real time      0.1503
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2791: real time      5.3207

 eigenvalue-minimisations  :  3266
 total energy-change (2. order) :-0.1563881E-01  (-0.1563963E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699920 magnetization       0.0008143

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5165
  0.5165

  free energy =  -0.182336389239E+04  energy without entropy=  -0.182336389239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0341: real time      1.0430
    EDDIAG:  cpu time      0.7349: real time      0.7406
  RMM-DIIS:  cpu time      3.2751: real time      3.3032
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4753: real time      5.5213

 eigenvalue-minimisations  :  3279
 total energy-change (2. order) :-0.3417840E-02  (-0.3176448E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707334 magnetization       0.0002635

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5456
  0.5456  0.5456

  free energy =  -0.182336731023E+04  energy without entropy=  -0.182336731023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6340: real time      0.6396
  RMM-DIIS:  cpu time      2.6737: real time      2.6965
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7546: real time      4.7913

 eigenvalue-minimisations  :  2542
 total energy-change (2. order) :-0.4175597E-03  (-0.3738431E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711478 magnetization       0.0001652

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.7167  0.7167  0.4662

  free energy =  -0.182336772779E+04  energy without entropy=  -0.182336772779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0140: real time      1.0192
    EDDIAG:  cpu time      0.6436: real time      0.6490
  RMM-DIIS:  cpu time      2.3221: real time      2.3815
    ORTHCH:  cpu time      0.1378: real time      0.1397
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2659: real time      4.3390

 eigenvalue-minimisations  :  2125
 total energy-change (2. order) :-0.7253284E-04  (-0.6845506E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711478 magnetization       0.0001652

  free energy =  -0.182336780032E+04  energy without entropy=  -0.182336780032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1421
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7093: real time      1.7225
    FORCOR:  cpu time      1.1922: real time      1.1988
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780032 eV

  energy  without entropy=    -1823.36780032  energy(sigma->0) =    -1823.36780032
 
 d Force =-0.1683855E-05[-0.175E-05,-0.162E-05]  d Energy =-0.1045517E-04 0.877E-05
 d Force =-0.4268275E-03[-0.427E-03,-0.427E-03]  d Ewald  =-0.4268272E-03-0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003523    0.001837
  FORCE total and by dimension    0.031822    0.003518
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.92E-06

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.985
    WAVPRE:  cpu time      0.4403: real time      0.4951
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135686.40 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6343
     LOOP+:  cpu time     32.4892: real time     32.8574


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1482
    SETDIJ:  cpu time      1.0178: real time      1.0231
     EDDAV:  cpu time      5.1549: real time      5.1992
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      6.4692: real time      6.5216

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2507224E-02  (-0.2821733E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6720565 magnetization      -0.0001045

  free energy =  -0.182336522057E+04  energy without entropy=  -0.182336522057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1503
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6517: real time      0.6573
  RMM-DIIS:  cpu time      3.2292: real time      3.2577
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3293: real time      5.3716

 eigenvalue-minimisations  :  3154
 total energy-change (2. order) :-0.2044165E-02  (-0.2042885E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713515 magnetization      -0.0001094

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.182336726473E+04  energy without entropy=  -0.182336726473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0145: real time      1.0197
    EDDIAG:  cpu time      0.6443: real time      0.6498
  RMM-DIIS:  cpu time      2.9403: real time      2.9660
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0325: real time      5.0720

 eigenvalue-minimisations  :  2850
 total energy-change (2. order) :-0.5045411E-03  (-0.4906463E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711866 magnetization      -0.0000102

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470  0.6470

  free energy =  -0.182336776927E+04  energy without entropy=  -0.182336776927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1753: real time      0.1767
    SETDIJ:  cpu time      1.0129: real time      1.0185
    EDDIAG:  cpu time      0.6386: real time      0.6442
  RMM-DIIS:  cpu time      2.2749: real time      2.2944
    ORTHCH:  cpu time      0.1415: real time      0.1426
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2438: real time      4.2772

 eigenvalue-minimisations  :  2034
 total energy-change (2. order) :-0.3917163E-04  (-0.3727452E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711866 magnetization      -0.0000102

  free energy =  -0.182336780844E+04  energy without entropy=  -0.182336780844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1453: real time      0.1463
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      1.7480: real time      1.7668
    FORCOR:  cpu time      1.1740: real time      1.2008
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780844 eV

  energy  without entropy=    -1823.36780844  energy(sigma->0) =    -1823.36780844
 
 d Force =-0.1574027E-05[-0.163E-05,-0.152E-05]  d Energy = 0.8120442E-05-0.969E-05
 d Force =-0.4499287E-03[-0.450E-03,-0.450E-03]  d Ewald  =-0.4499290E-03 0.357E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003570    0.001865
  FORCE total and by dimension    0.032310    0.003567
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.979
    WAVPRE:  cpu time      0.4340: real time      0.4993
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.21 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6315: real time      0.6376
     LOOP+:  cpu time     26.5815: real time     26.8904


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0180: real time      1.0232
     EDDAV:  cpu time      5.0647: real time      5.1066
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.3818: real time      6.4314

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.5394841E-02  (-0.9312153E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719230 magnetization      -0.0005704

  free energy =  -0.182336237443E+04  energy without entropy=  -0.182336237443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1638
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6452: real time      0.6507
  RMM-DIIS:  cpu time      3.1257: real time      3.1524
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1477: real time      0.1490
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2247: real time      5.2785

 eigenvalue-minimisations  :  3166
 total energy-change (2. order) :-0.4151594E-02  (-0.4151064E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715269 magnetization      -0.0000297

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.6075

  free energy =  -0.182336652602E+04  energy without entropy=  -0.182336652602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0141: real time      1.0194
    EDDIAG:  cpu time      0.7531: real time      0.7600
  RMM-DIIS:  cpu time      3.1752: real time      3.2020
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3747: real time      5.4168

 eigenvalue-minimisations  :  3041
 total energy-change (2. order) :-0.1126533E-02  (-0.1080013E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712568 magnetization       0.0000315

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  0.5849  0.5849

  free energy =  -0.182336765256E+04  energy without entropy=  -0.182336765256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6360: real time      0.6416
  RMM-DIIS:  cpu time      2.3990: real time      2.4197
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3363: real time      4.3699

 eigenvalue-minimisations  :  2234
 total energy-change (2. order) :-0.1307178E-03  (-0.1214018E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712568 magnetization       0.0000315

  free energy =  -0.182336778327E+04  energy without entropy=  -0.182336778327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      1.7095: real time      1.7233
    FORCOR:  cpu time      1.1920: real time      1.1981
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778327 eV

  energy  without entropy=    -1823.36778327  energy(sigma->0) =    -1823.36778327
 
 d Force =-0.1466170E-05[-0.153E-05,-0.140E-05]  d Energy =-0.2516842E-04 0.237E-04
 d Force =-0.4691304E-03[-0.469E-03,-0.469E-03]  d Ewald  =-0.4691300E-03-0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2163


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003670    0.001888
  FORCE total and by dimension    0.032706    0.003666
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.974
    WAVPRE:  cpu time      0.4773: real time      0.5658
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135686.10 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6364
     LOOP+:  cpu time     26.8418: real time     27.1476


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1487
    SETDIJ:  cpu time      1.0165: real time      1.0216
     EDDAV:  cpu time      5.2006: real time      5.2435
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5129: real time      6.5634

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.5048751E-02  (-0.1676828E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715421 magnetization       0.0005822

  free energy =  -0.182336260381E+04  energy without entropy=  -0.182336260381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6453: real time      0.6508
  RMM-DIIS:  cpu time      3.0297: real time      3.0556
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1495
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1254: real time      5.1651

 eigenvalue-minimisations  :  3029
 total energy-change (2. order) :-0.3790391E-02  (-0.3790471E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711016 magnetization       0.0003087

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  0.5611

  free energy =  -0.182336639420E+04  energy without entropy=  -0.182336639420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6367: real time      0.6423
  RMM-DIIS:  cpu time      3.1478: real time      3.1744
    ORTHCH:  cpu time      0.1752: real time      0.1767
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1934: real time      0.1945
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3170: real time      5.3580

 eigenvalue-minimisations  :  3031
 total energy-change (2. order) :-0.1291091E-02  (-0.1253592E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707228 magnetization       0.0001425

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5418
  0.5418  0.5418

  free energy =  -0.182336768529E+04  energy without entropy=  -0.182336768529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0168: real time      1.0218
    EDDIAG:  cpu time      0.6362: real time      0.6417
  RMM-DIIS:  cpu time      2.3956: real time      2.4158
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3336: real time      4.3665

 eigenvalue-minimisations  :  2167
 total energy-change (2. order) :-0.1039223E-03  (-0.9557591E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707228 magnetization       0.0001425

  free energy =  -0.182336778921E+04  energy without entropy=  -0.182336778921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0498: real time      0.0501
    FORNL :  cpu time      1.7282: real time      1.7417
    FORCOR:  cpu time      1.1909: real time      1.1971
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778921 eV

  energy  without entropy=    -1823.36778921  energy(sigma->0) =    -1823.36778921
 
 d Force =-0.1356881E-05[-0.141E-05,-0.130E-05]  d Energy = 0.5935843E-05-0.729E-05
 d Force =-0.4834136E-03[-0.484E-03,-0.483E-03]  d Ewald  =-0.4834137E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003772    0.001918
  FORCE total and by dimension    0.033225    0.003768
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.82E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.983
    WAVPRE:  cpu time      0.4445: real time      0.5067
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135686.42 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.7136: real time      0.7190
     LOOP+:  cpu time     26.8808: real time     27.1532


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1622: real time      0.1639
    SETDIJ:  cpu time      1.0180: real time      1.0232
     EDDAV:  cpu time      5.2521: real time      5.2995
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1467: real time      0.1479
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.5848: real time      6.6403

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.6505996E-02  (-0.2247827E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717312 magnetization       0.0006463

  free energy =  -0.182336117929E+04  energy without entropy=  -0.182336117929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1831: real time      0.1844
    SETDIJ:  cpu time      1.0162: real time      1.0214
    EDDIAG:  cpu time      0.6528: real time      0.6586
  RMM-DIIS:  cpu time      3.1294: real time      3.1563
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2666: real time      5.3078

 eigenvalue-minimisations  :  3167
 total energy-change (2. order) :-0.5025817E-02  (-0.5025211E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713962 magnetization       0.0000817

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.5708

  free energy =  -0.182336620511E+04  energy without entropy=  -0.182336620511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6379: real time      0.6434
  RMM-DIIS:  cpu time      3.1172: real time      3.1449
    ORTHCH:  cpu time      0.1516: real time      0.1528
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.3088: real time      1.3158
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.3849: real time      6.4326

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1427530E-02  (-0.1364393E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710930 magnetization       0.0000209

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5723
  0.5723  0.5723

  free energy =  -0.182336763264E+04  energy without entropy=  -0.182336763264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1615: real time      0.1736
    SETDIJ:  cpu time      1.0285: real time      1.0343
    EDDIAG:  cpu time      0.8003: real time      0.8065
  RMM-DIIS:  cpu time      2.4349: real time      2.4557
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5632: real time      4.6092

 eigenvalue-minimisations  :  2259
 total energy-change (2. order) :-0.1428602E-03  (-0.1288241E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710930 magnetization       0.0000209

  free energy =  -0.182336777550E+04  energy without entropy=  -0.182336777550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
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  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
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  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7127: real time      1.7258
    FORCOR:  cpu time      1.1927: real time      1.1987
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777550 eV

  energy  without entropy=    -1823.36777550  energy(sigma->0) =    -1823.36777550
 
 d Force =-0.1235523E-05[-0.129E-05,-0.118E-05]  d Energy =-0.1371145E-04 0.125E-04
 d Force =-0.4935821E-03[-0.494E-03,-0.493E-03]  d Ewald  =-0.4935824E-03 0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003924    0.001930
  FORCE total and by dimension    0.033437    0.003917
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367775  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.79E-06

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.960
    WAVPRE:  cpu time     12.5702: real time     12.8055
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135686.87 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6291: real time      0.6343
     LOOP+:  cpu time     40.4186: real time     40.8833


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1479
    SETDIJ:  cpu time      1.0194: real time      1.0245
     EDDAV:  cpu time      5.1716: real time      5.2138
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1479: real time      0.1489
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4898: real time      6.5395

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.8418719E-02  (-0.2212560E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6720477 magnetization      -0.0004241

  free energy =  -0.182335921392E+04  energy without entropy=  -0.182335921392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0166: real time      1.0218
    EDDIAG:  cpu time      0.7238: real time      0.7336
  RMM-DIIS:  cpu time      3.1550: real time      3.1829
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3289: real time      5.3750

 eigenvalue-minimisations  :  3142
 total energy-change (2. order) :-0.6454957E-02  (-0.6454213E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713095 magnetization      -0.0000787

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5805
  0.5805

  free energy =  -0.182336566888E+04  energy without entropy=  -0.182336566888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      3.2435: real time      3.2717
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3323: real time      5.3742

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1903360E-02  (-0.1825555E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708138 magnetization       0.0000666

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5584
  0.5584  0.5584

  free energy =  -0.182336757224E+04  energy without entropy=  -0.182336757224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6851: real time      0.6911
  RMM-DIIS:  cpu time      2.5357: real time      2.5575
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5204: real time      4.5556

 eigenvalue-minimisations  :  2377
 total energy-change (2. order) :-0.1921014E-03  (-0.1797629E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708138 magnetization       0.0000666

  free energy =  -0.182336776434E+04  energy without entropy=  -0.182336776434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1439: real time      0.1450
    FORLOC:  cpu time      0.0504: real time      0.0507
    FORNL :  cpu time      1.7154: real time      1.7292
    FORCOR:  cpu time      1.1916: real time      1.1978
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776434 eV

  energy  without entropy=    -1823.36776434  energy(sigma->0) =    -1823.36776434
 
 d Force =-0.1128501E-05[-0.120E-05,-0.106E-05]  d Energy =-0.1116120E-04 0.100E-04
 d Force =-0.4992141E-03[-0.500E-03,-0.499E-03]  d Ewald  =-0.4992145E-03 0.357E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004061    0.001943
  FORCE total and by dimension    0.033659    0.004059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367764  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.77E-06

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.941
    WAVPRE:  cpu time      0.4304: real time      0.5362
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135686.73 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6294: real time      0.6346
     LOOP+:  cpu time     27.1554: real time     27.4850


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      7.6432: real time      7.7076
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.9576: real time      9.0296

 eigenvalue-minimisations  :  5268
 total energy-change (2. order) : 0.5148212E-01  (-0.9962834E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6662314 magnetization      -0.0024310

  free energy =  -0.182331609011E+04  energy without entropy=  -0.182331609011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1722: real time      0.1735
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.7992: real time      0.8054
  RMM-DIIS:  cpu time      3.3114: real time      3.3401
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5833: real time      5.6266

 eigenvalue-minimisations  :  3341
 total energy-change (2. order) :-0.4213292E-01  (-0.4213286E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6688439 magnetization      -0.0011510

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5125
  0.5125

  free energy =  -0.182335822303E+04  energy without entropy=  -0.182335822303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1634
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      3.4377: real time      3.4677
    ORTHCH:  cpu time      0.1392: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5368: real time      5.5858

 eigenvalue-minimisations  :  3505
 total energy-change (2. order) :-0.8136948E-02  (-0.7536588E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698869 magnetization      -0.0003720

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5483
  0.5483  0.5483

  free energy =  -0.182336635998E+04  energy without entropy=  -0.182336635998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6802: real time      0.6859
  RMM-DIIS:  cpu time      3.0621: real time      3.0978
    ORTHCH:  cpu time      0.1285: real time      0.1444
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1812: real time      5.2457

 eigenvalue-minimisations  :  3026
 total energy-change (2. order) :-0.1218479E-02  (-0.1138884E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704811 magnetization      -0.0002180

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6096
  0.6891  0.6891  0.4507

  free energy =  -0.182336757846E+04  energy without entropy=  -0.182336757846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6378: real time      0.6432
  RMM-DIIS:  cpu time      2.5507: real time      2.5735
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4865: real time      4.5220

 eigenvalue-minimisations  :  2423
 total energy-change (2. order) :-0.1811415E-03  (-0.1746077E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704811 magnetization      -0.0002180

  free energy =  -0.182336775960E+04  energy without entropy=  -0.182336775960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7168: real time      1.7310
    FORCOR:  cpu time      1.1939: real time      1.1998
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775960 eV

  energy  without entropy=    -1823.36775960  energy(sigma->0) =    -1823.36775960
 
 d Force =-0.1026089E-05[-0.108E-05,-0.972E-06]  d Energy =-0.4733753E-05 0.371E-05
 d Force =-0.4993667E-03[-0.500E-03,-0.499E-03]  d Ewald  =-0.4993661E-03-0.604E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004249    0.001959
  FORCE total and by dimension    0.033923    0.004247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367760  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367735 eV

  maximum distance moved by ions :      0.79E-06

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.961
    WAVPRE:  cpu time      0.4391: real time      0.4902
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.79 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6365
     LOOP+:  cpu time     35.2368: real time     35.6446


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0163: real time      1.0214
     EDDAV:  cpu time      5.5826: real time      5.6396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.8969: real time      6.9617

 eigenvalue-minimisations  :  3234
 total energy-change (2. order) : 0.8948700E-02  (-0.2001482E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712724 magnetization      -0.0016104

  free energy =  -0.182335862976E+04  energy without entropy=  -0.182335862976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6526: real time      0.6582
  RMM-DIIS:  cpu time      3.1403: real time      3.1670
    ORTHCH:  cpu time      0.1388: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2436: real time      5.2845

 eigenvalue-minimisations  :  3181
 total energy-change (2. order) :-0.7032151E-02  (-0.7029178E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710398 magnetization      -0.0007227

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.182336566191E+04  energy without entropy=  -0.182336566191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6371: real time      0.6425
  RMM-DIIS:  cpu time      3.4313: real time      3.4640
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5154: real time      5.5618

 eigenvalue-minimisations  :  3347
 total energy-change (2. order) :-0.1912005E-02  (-0.1796620E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707742 magnetization      -0.0002264

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.6332  0.6332

  free energy =  -0.182336757392E+04  energy without entropy=  -0.182336757392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1749: real time      0.1762
    SETDIJ:  cpu time      1.0496: real time      1.0549
    EDDIAG:  cpu time      0.6427: real time      0.6481
  RMM-DIIS:  cpu time      2.5488: real time      2.5707
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5555: real time      4.5905

 eigenvalue-minimisations  :  2466
 total energy-change (2. order) :-0.1853082E-03  (-0.1628627E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707742 magnetization      -0.0002264

  free energy =  -0.182336775923E+04  energy without entropy=  -0.182336775923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7104: real time      1.7239
    FORCOR:  cpu time      1.1930: real time      1.1991
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775923 eV

  energy  without entropy=    -1823.36775923  energy(sigma->0) =    -1823.36775923
 
 d Force =-0.9214903E-06[-0.986E-06,-0.857E-06]  d Energy =-0.3768437E-06-0.545E-06
 d Force =-0.4955218E-03[-0.496E-03,-0.495E-03]  d Ewald  =-0.4955223E-03 0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004348    0.001965
  FORCE total and by dimension    0.034031    0.004345
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367759  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.80E-06

 Prediction of Wavefunctions ALPHA= 1.939 BETA=-0.943
    WAVPRE:  cpu time      0.4348: real time      0.4924
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.41 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6280: real time      0.6332
     LOOP+:  cpu time     27.6927: real time     27.9921


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1508
    SETDIJ:  cpu time      1.0169: real time      1.0220
     EDDAV:  cpu time      7.8348: real time      8.0181
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2670: real time      0.2683
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      9.2727: real time      9.4641

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1048811E-01  (-0.1924966E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6720185 magnetization       0.0004298

  free energy =  -0.182335708581E+04  energy without entropy=  -0.182335708581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1723: real time      0.1736
    SETDIJ:  cpu time      1.0174: real time      1.0226
    EDDIAG:  cpu time      0.6458: real time      0.6514
  RMM-DIIS:  cpu time      3.1453: real time      3.1744
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2674: real time      5.3107

 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.8139152E-02  (-0.8136569E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712657 magnetization       0.0001494

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  0.6068

  free energy =  -0.182336522496E+04  energy without entropy=  -0.182336522496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1735: real time      0.1780
    SETDIJ:  cpu time      1.0151: real time      1.0203
    EDDIAG:  cpu time      0.6426: real time      0.6481
  RMM-DIIS:  cpu time      3.3320: real time      3.3623
    ORTHCH:  cpu time      0.1631: real time      0.1648
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1657: real time      0.1667
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4958: real time      5.5441

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.2295255E-02  (-0.2168874E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707929 magnetization       0.0000080

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5887
  0.5887  0.5887

  free energy =  -0.182336752022E+04  energy without entropy=  -0.182336752022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0152: real time      1.0202
    EDDIAG:  cpu time      0.6347: real time      0.6403
  RMM-DIIS:  cpu time      2.5909: real time      2.6126
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.6724: real time      4.7080

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) :-0.2287786E-03  (-0.2032184E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711238 magnetization      -0.0000070

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  0.8511  0.8511  0.5723

  free energy =  -0.182336774900E+04  energy without entropy=  -0.182336774900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1522
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6409: real time      0.6465
  RMM-DIIS:  cpu time      2.2847: real time      2.3045
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2293: real time      4.2626

 eigenvalue-minimisations  :  2070
 total energy-change (2. order) :-0.5000797E-04  (-0.4778119E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711238 magnetization      -0.0000070

  free energy =  -0.182336779900E+04  energy without entropy=  -0.182336779900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0475: real time      0.0478
    FORNL :  cpu time      1.7126: real time      1.7272
    FORCOR:  cpu time      1.1913: real time      1.1975
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779900 eV

  energy  without entropy=    -1823.36779900  energy(sigma->0) =    -1823.36779900
 
 d Force =-0.8608118E-06[-0.953E-06,-0.769E-06]  d Energy = 0.3977710E-04-0.406E-04
 d Force =-0.4867186E-03[-0.487E-03,-0.486E-03]  d Ewald  =-0.4867188E-03 0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004436    0.001971
  FORCE total and by dimension    0.034133    0.004431
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.82E-06

 Prediction of Wavefunctions ALPHA= 1.913 BETA=-0.921
    WAVPRE:  cpu time      0.4410: real time      0.4996
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.51 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6288: real time      0.6344
     LOOP+:  cpu time     34.4232: real time     34.8919


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0164: real time      1.0215
     EDDAV:  cpu time      5.8775: real time      5.9371
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.1914: real time      7.2587

 eigenvalue-minimisations  :  3558
 total energy-change (2. order) : 0.1488254E-01  (-0.4100281E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689082 magnetization       0.0018779

  free energy =  -0.182335286646E+04  energy without entropy=  -0.182335286646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6479: real time      0.6539
  RMM-DIIS:  cpu time      2.9487: real time      2.9747
    ORTHCH:  cpu time      0.1409: real time      0.1421
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0479: real time      5.0883

 eigenvalue-minimisations  :  2967
 total energy-change (2. order) :-0.1210497E-01  (-0.1210444E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704011 magnetization       0.0005195

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  0.5262

  free energy =  -0.182336497143E+04  energy without entropy=  -0.182336497143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0126: real time      1.0181
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      2.9263: real time      2.9517
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1490: real time      0.1502
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0174: real time      5.0573

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) :-0.2374962E-02  (-0.2136137E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710331 magnetization      -0.0000008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5728
  0.5728  0.5728

  free energy =  -0.182336734639E+04  energy without entropy=  -0.182336734639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0126: real time      1.0182
    EDDIAG:  cpu time      0.6380: real time      0.6433
  RMM-DIIS:  cpu time      2.5142: real time      2.5365
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.5964: real time      4.6330

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.3739679E-03  (-0.3275326E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713024 magnetization      -0.0000595

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.7609  0.7609  0.4826

  free energy =  -0.182336772036E+04  energy without entropy=  -0.182336772036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0133: real time      1.0190
    EDDIAG:  cpu time      0.6449: real time      0.6506
  RMM-DIIS:  cpu time      2.2268: real time      2.2462
    ORTHCH:  cpu time      0.1394: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.1722: real time      4.2051

 eigenvalue-minimisations  :  1949
 total energy-change (2. order) :-0.6977494E-04  (-0.6511976E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713024 magnetization      -0.0000595

  free energy =  -0.182336779014E+04  energy without entropy=  -0.182336779014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1434
    FORLOC:  cpu time      0.0502: real time      0.0505
    FORNL :  cpu time      1.7093: real time      1.7227
    FORCOR:  cpu time      1.1921: real time      1.1985
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779014 eV

  energy  without entropy=    -1823.36779014  energy(sigma->0) =    -1823.36779014
 
 d Force =-0.8193769E-06[-0.897E-06,-0.742E-06]  d Energy =-0.8866482E-05 0.805E-05
 d Force =-0.4721958E-03[-0.473E-03,-0.472E-03]  d Ewald  =-0.4721951E-03-0.749E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004667    0.001978
  FORCE total and by dimension    0.034268    0.004665
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.83E-06

 Prediction of Wavefunctions ALPHA= 1.902 BETA=-0.908
    WAVPRE:  cpu time      0.4352: real time      0.4930
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135685.23 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6298: real time      0.6349
     LOOP+:  cpu time     31.5054: real time     31.8177


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1520
    SETDIJ:  cpu time      1.0170: real time      1.0224
     EDDAV:  cpu time      5.1745: real time      5.2165
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4916: real time      6.5414

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.2299071E-02  (-0.5804796E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719903 magnetization      -0.0004670

  free energy =  -0.182336542129E+04  energy without entropy=  -0.182336542129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1771: real time      0.1784
    SETDIJ:  cpu time      1.0155: real time      1.0206
    EDDIAG:  cpu time      0.6462: real time      0.6518
  RMM-DIIS:  cpu time      3.1326: real time      3.1588
    ORTHCH:  cpu time      0.1808: real time      0.1821
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3027: real time      5.3432

 eigenvalue-minimisations  :  3101
 total energy-change (2. order) :-0.1799201E-02  (-0.1798910E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714688 magnetization      -0.0002325

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.182336722049E+04  energy without entropy=  -0.182336722049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1618
    SETDIJ:  cpu time      1.0159: real time      1.0208
    EDDIAG:  cpu time      0.7273: real time      0.7337
  RMM-DIIS:  cpu time      3.0335: real time      3.0598
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2187: real time      5.2624

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.5324599E-03  (-0.5161025E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711740 magnetization      -0.0000962

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5844
  0.5844  0.5844

  free energy =  -0.182336775295E+04  energy without entropy=  -0.182336775295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1511
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6337: real time      0.6587
  RMM-DIIS:  cpu time      2.2918: real time      2.3116
    ORTHCH:  cpu time      0.1397: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2295: real time      4.2815

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.4538056E-04  (-0.4268791E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711740 magnetization      -0.0000962

  free energy =  -0.182336779833E+04  energy without entropy=  -0.182336779833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7189: real time      1.7323
    FORCOR:  cpu time      1.1939: real time      1.1997
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779833 eV

  energy  without entropy=    -1823.36779833  energy(sigma->0) =    -1823.36779833
 
 d Force =-0.7658576E-06[-0.838E-06,-0.694E-06]  d Energy = 0.8195544E-05-0.896E-05
 d Force =-0.4517147E-03[-0.452E-03,-0.451E-03]  d Ewald  =-0.4517144E-03-0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004764    0.001982
  FORCE total and by dimension    0.034333    0.004763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.940
    WAVPRE:  cpu time      0.4356: real time      0.4946
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135684.77 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6306: real time      0.6355
     LOOP+:  cpu time     26.7349: real time     27.0385


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0181: real time      1.0228
     EDDAV:  cpu time      5.2133: real time      5.2660
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.1453: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5290: real time      6.5892

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.1139059E-02  (-0.5812764E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6720827 magnetization       0.0002717

  free energy =  -0.182336661389E+04  energy without entropy=  -0.182336661389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6441: real time      0.6494
  RMM-DIIS:  cpu time      2.9176: real time      2.9432
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0091: real time      5.0481

 eigenvalue-minimisations  :  2902
 total energy-change (2. order) :-0.9137921E-03  (-0.9136890E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716853 magnetization       0.0002376

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.6274

  free energy =  -0.182336752769E+04  energy without entropy=  -0.182336752769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1502
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6366: real time      0.6421
  RMM-DIIS:  cpu time      2.8540: real time      2.8781
    ORTHCH:  cpu time      0.1619: real time      0.1631
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9650: real time      5.0025

 eigenvalue-minimisations  :  2602
 total energy-change (2. order) :-0.2511572E-03  (-0.2380528E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714253 magnetization       0.0000716

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6204
  0.6204  0.6204

  free energy =  -0.182336777884E+04  energy without entropy=  -0.182336777884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0137: real time      1.0183
    EDDIAG:  cpu time      0.6357: real time      0.6413
  RMM-DIIS:  cpu time      2.1481: real time      2.1664
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.0818: real time      4.1124

 eigenvalue-minimisations  :  1902
 total energy-change (2. order) :-0.2508526E-04  (-0.2239797E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714253 magnetization       0.0000716

  free energy =  -0.182336780393E+04  energy without entropy=  -0.182336780393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7110: real time      1.7243
    FORCOR:  cpu time      1.1930: real time      1.1993
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780393 eV

  energy  without entropy=    -1823.36780393  energy(sigma->0) =    -1823.36780393
 
 d Force =-0.7415839E-06[-0.843E-06,-0.640E-06]  d Energy = 0.5595284E-05-0.634E-05
 d Force =-0.4274198E-03[-0.428E-03,-0.427E-03]  d Ewald  =-0.4274203E-03 0.546E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2097: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004881    0.001989
  FORCE total and by dimension    0.034459    0.004880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367783 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.943
    WAVPRE:  cpu time      0.4355: real time      0.4948
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135684.56 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6293: real time      0.6344
     LOOP+:  cpu time     26.0670: real time     26.3534


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1493
    SETDIJ:  cpu time      1.0175: real time      1.0222
     EDDAV:  cpu time      5.2482: real time      5.2917
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.1530: real time      0.1540
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.5731: real time      6.6239

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) : 0.1161525E-01  (-0.1015422E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714757 magnetization      -0.0000884

  free energy =  -0.182335616360E+04  energy without entropy=  -0.182335616360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1475
    SETDIJ:  cpu time      1.0167: real time      1.0216
    EDDIAG:  cpu time      0.6774: real time      0.6829
  RMM-DIIS:  cpu time      2.9024: real time      2.9270
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0273: real time      5.0654

 eigenvalue-minimisations  :  2883
 total energy-change (2. order) :-0.9353850E-02  (-0.9353994E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712421 magnetization       0.0006413

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4858
  0.4858

  free energy =  -0.182336551745E+04  energy without entropy=  -0.182336551745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0144: real time      1.0192
    EDDIAG:  cpu time      0.6496: real time      0.6550
  RMM-DIIS:  cpu time      2.6873: real time      2.7105
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7849: real time      4.8215

 eigenvalue-minimisations  :  2571
 total energy-change (2. order) :-0.1993383E-02  (-0.1904680E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709441 magnetization       0.0003596

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5259
  0.5259  0.5259

  free energy =  -0.182336751083E+04  energy without entropy=  -0.182336751083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1721: real time      0.1733
    SETDIJ:  cpu time      1.0153: real time      1.0201
    EDDIAG:  cpu time      0.6950: real time      0.7009
  RMM-DIIS:  cpu time      2.4232: real time      2.4443
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.5928: real time      4.6278

 eigenvalue-minimisations  :  2157
 total energy-change (2. order) :-0.2420961E-03  (-0.2290882E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710986 magnetization       0.0002505

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5956
  0.6720  0.6720  0.4429

  free energy =  -0.182336775293E+04  energy without entropy=  -0.182336775293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1708: real time      0.1751
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      2.1155: real time      2.1336
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.0754: real time      4.1094

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.4856566E-04  (-0.4734311E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710986 magnetization       0.0002505

  free energy =  -0.182336780149E+04  energy without entropy=  -0.182336780149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1439
    FORLOC:  cpu time      0.0489: real time      0.0492
    FORNL :  cpu time      1.7112: real time      1.7244
    FORCOR:  cpu time      1.1914: real time      1.1975
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780149 eV

  energy  without entropy=    -1823.36780149  energy(sigma->0) =    -1823.36780149
 
 d Force =-0.7286451E-06[-0.809E-06,-0.648E-06]  d Energy =-0.2436194E-05 0.171E-05
 d Force =-0.3965735E-03[-0.397E-03,-0.396E-03]  d Ewald  =-0.3965740E-03 0.451E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004969    0.001999
  FORCE total and by dimension    0.034629    0.004967
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.952
    WAVPRE:  cpu time      0.4280: real time      0.5283
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135684.52 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6278: real time      0.6336
     LOOP+:  cpu time     30.5277: real time     30.8622


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1499
    SETDIJ:  cpu time      1.0165: real time      1.0216
     EDDAV:  cpu time      5.1548: real time      5.1967
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2057: real time      0.2072
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5288: real time      6.5789

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.2179248E-02  (-0.6137632E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712119 magnetization       0.0003775

  free energy =  -0.182336557368E+04  energy without entropy=  -0.182336557368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2323: real time      0.2344
    SETDIJ:  cpu time      1.0210: real time      1.0260
    EDDIAG:  cpu time      0.6455: real time      0.6510
  RMM-DIIS:  cpu time      2.8387: real time      2.8631
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0237: real time      5.0628

 eigenvalue-minimisations  :  2838
 total energy-change (2. order) :-0.1713997E-02  (-0.1713523E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714430 magnetization       0.0003965

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301

  free energy =  -0.182336728768E+04  energy without entropy=  -0.182336728768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0152: real time      1.0205
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      2.6170: real time      2.6394
    ORTHCH:  cpu time      0.1377: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7000: real time      4.7366

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) :-0.4576000E-03  (-0.4328188E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714154 magnetization       0.0002139

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293  0.6293

  free energy =  -0.182336774528E+04  energy without entropy=  -0.182336774528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0139: real time      1.0193
    EDDIAG:  cpu time      0.6391: real time      0.6450
  RMM-DIIS:  cpu time      2.2136: real time      2.2326
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1513: real time      4.1838

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.4890163E-04  (-0.4406091E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714154 magnetization       0.0002139

  free energy =  -0.182336779418E+04  energy without entropy=  -0.182336779418E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000   0.000
  200       -0.000   0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7162: real time      1.7306
    FORCOR:  cpu time      1.1959: real time      1.2023
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779418 eV

  energy  without entropy=    -1823.36779418  energy(sigma->0) =    -1823.36779418
 
 d Force =-0.6891688E-06[-0.764E-06,-0.614E-06]  d Energy =-0.7315080E-05 0.663E-05
 d Force =-0.3614385E-03[-0.362E-03,-0.361E-03]  d Ewald  =-0.3614385E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005131    0.002003
  FORCE total and by dimension    0.034691    0.005130
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.91E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.969
    WAVPRE:  cpu time      0.4437: real time      0.5033
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135684.07 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6316: real time      0.6369
     LOOP+:  cpu time     25.9074: real time     26.1629


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1470
    SETDIJ:  cpu time      1.0187: real time      1.0239
     EDDAV:  cpu time      5.0382: real time      5.0807
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1480: real time      0.1490
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.3563: real time      6.4065

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.7797529E-03  (-0.2255516E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6723784 magnetization       0.0001772

  free energy =  -0.182336696552E+04  energy without entropy=  -0.182336696552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1521
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      1.9106: real time      1.9264
  RMM-DIIS:  cpu time      3.0090: real time      3.0439
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3691: real time      6.4281

 eigenvalue-minimisations  :  2902
 total energy-change (2. order) :-0.6403578E-03  (-0.6388749E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717908 magnetization       0.0001761

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.182336760588E+04  energy without entropy=  -0.182336760588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1499
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6363: real time      0.6418
  RMM-DIIS:  cpu time      2.5764: real time      2.6008
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.5144: real time      4.5516

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1795979E-03  (-0.1717896E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717908 magnetization       0.0001761

  free energy =  -0.182336778548E+04  energy without entropy=  -0.182336778548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7160: real time      1.7304
    FORCOR:  cpu time      1.1907: real time      1.1969
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778548 eV

  energy  without entropy=    -1823.36778548  energy(sigma->0) =    -1823.36778548
 
 d Force =-0.6932017E-06[-0.818E-06,-0.568E-06]  d Energy =-0.8698837E-05 0.801E-05
 d Force =-0.3228279E-03[-0.323E-03,-0.322E-03]  d Ewald  =-0.3228276E-03-0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005282    0.002016
  FORCE total and by dimension    0.034911    0.005281
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.951
    WAVPRE:  cpu time     12.5370: real time     13.0082
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135683.58 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6322: real time      0.6375
     LOOP+:  cpu time     34.8279: real time     35.4929


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0198: real time      1.0248
     EDDAV:  cpu time      5.4855: real time      5.5339
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1515: real time      0.1524
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.8081: real time      6.8641

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.4598934E-03  (-0.2524620E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719833 magnetization      -0.0002415

  free energy =  -0.182336714599E+04  energy without entropy=  -0.182336714599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1694: real time      0.1707
    SETDIJ:  cpu time      1.0147: real time      1.0199
    EDDIAG:  cpu time      0.6486: real time      0.6541
  RMM-DIIS:  cpu time      2.6503: real time      2.6745
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1434: real time      0.1443
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7669: real time      4.8050

 eigenvalue-minimisations  :  2618
 total energy-change (2. order) :-0.4703561E-03  (-0.4700231E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715026 magnetization      -0.0003311

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5907
  0.5907

  free energy =  -0.182336761634E+04  energy without entropy=  -0.182336761634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6345: real time      0.6399
  RMM-DIIS:  cpu time      2.5748: real time      2.5973
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5085: real time      4.5437

 eigenvalue-minimisations  :  2323
 total energy-change (2. order) :-0.1749082E-03  (-0.1740134E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715026 magnetization      -0.0003311

  free energy =  -0.182336779125E+04  energy without entropy=  -0.182336779125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      1.7760: real time      1.7900
    FORCOR:  cpu time      1.1962: real time      1.2023
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779125 eV

  energy  without entropy=    -1823.36779125  energy(sigma->0) =    -1823.36779125
 
 d Force =-0.7092555E-06[-0.803E-06,-0.616E-06]  d Energy = 0.5772898E-05-0.648E-05
 d Force =-0.2776428E-03[-0.278E-03,-0.277E-03]  d Ewald  =-0.2776431E-03 0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005378    0.002031
  FORCE total and by dimension    0.035173    0.005377
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.986
    WAVPRE:  cpu time      0.4256: real time      0.5225
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135683.79 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6328: real time      0.6381
     LOOP+:  cpu time     21.6307: real time     21.9026


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0169: real time      1.0219
     EDDAV:  cpu time      5.1410: real time      5.1840
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4580: real time      6.5085

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.1063844E-01  (-0.9641466E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718162 magnetization      -0.0004814

  free energy =  -0.182335697791E+04  energy without entropy=  -0.182335697791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1535
    SETDIJ:  cpu time      1.0141: real time      1.0194
    EDDIAG:  cpu time      0.6602: real time      0.6666
  RMM-DIIS:  cpu time      2.9950: real time      3.0205
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1073: real time      5.1474

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.7939772E-02  (-0.7940827E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711709 magnetization      -0.0004440

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5271
  0.5271

  free energy =  -0.182336491768E+04  energy without entropy=  -0.182336491768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0264: real time      1.0316
    EDDIAG:  cpu time      0.9638: real time      0.9714
  RMM-DIIS:  cpu time      3.1037: real time      3.1301
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5245: real time      5.5668

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) :-0.2689805E-02  (-0.2628906E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705432 magnetization      -0.0001690

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5178
  0.5178  0.5178

  free energy =  -0.182336760748E+04  energy without entropy=  -0.182336760748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1475
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6558: real time      0.6618
  RMM-DIIS:  cpu time      2.4211: real time      2.4417
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3757: real time      4.4096

 eigenvalue-minimisations  :  2233
 total energy-change (2. order) :-0.1525032E-03  (-0.1459450E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705432 magnetization      -0.0001690

  free energy =  -0.182336775999E+04  energy without entropy=  -0.182336775999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7117: real time      1.7251
    FORCOR:  cpu time      1.2085: real time      1.2150
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775999 eV

  energy  without entropy=    -1823.36775999  energy(sigma->0) =    -1823.36775999
 
 d Force =-0.5733700E-06[-0.557E-06,-0.590E-06]  d Energy =-0.3126327E-04 0.307E-04
 d Force =-0.2288944E-03[-0.229E-03,-0.229E-03]  d Ewald  =-0.2288940E-03-0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.1814: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005564    0.002033
  FORCE total and by dimension    0.035213    0.005564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367760  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.957
    WAVPRE:  cpu time      0.4355: real time      0.4874
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135684.23 KBytes
  max/ min on nodes  :       7004.30       4275.42

    ORTHCH:  cpu time      0.6285: real time      0.6334
     LOOP+:  cpu time     26.9365: real time     27.2303


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1507
    SETDIJ:  cpu time      1.0161: real time      1.0212
     EDDAV:  cpu time      5.1670: real time      5.2113
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4840: real time      6.5360

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.5363273E-02  (-0.2017148E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6720128 magnetization       0.0001354

  free energy =  -0.182336224421E+04  energy without entropy=  -0.182336224421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0147: real time      1.0203
    EDDIAG:  cpu time      0.6501: real time      0.6557
  RMM-DIIS:  cpu time      3.0832: real time      3.1099
    ORTHCH:  cpu time      0.1372: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0094
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1802: real time      5.2299

 eigenvalue-minimisations  :  3092
 total energy-change (2. order) :-0.4178157E-02  (-0.4176518E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714870 magnetization       0.0001511

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6038
  0.6038

  free energy =  -0.182336642237E+04  energy without entropy=  -0.182336642237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1554: real time      0.1602
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      3.2396: real time      3.2688
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3340: real time      5.3805

 eigenvalue-minimisations  :  3095
 total energy-change (2. order) :-0.1248814E-02  (-0.1227881E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710950 magnetization       0.0000343

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  0.6141  0.6141

  free energy =  -0.182336767118E+04  energy without entropy=  -0.182336767118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0149: real time      1.0201
    EDDIAG:  cpu time      0.6415: real time      0.6469
  RMM-DIIS:  cpu time      2.4819: real time      2.5038
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4231: real time      4.4579

 eigenvalue-minimisations  :  2293
 total energy-change (2. order) :-0.1134697E-03  (-0.1115375E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710950 magnetization       0.0000343

  free energy =  -0.182336778465E+04  energy without entropy=  -0.182336778465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0493: real time      0.0498
    FORNL :  cpu time      1.7181: real time      1.7319
    FORCOR:  cpu time      1.1913: real time      1.1974
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778465 eV

  energy  without entropy=    -1823.36778465  energy(sigma->0) =    -1823.36778465
 
 d Force =-0.4255665E-06[-0.505E-06,-0.346E-06]  d Energy = 0.2466441E-04-0.251E-04
 d Force =-0.1832973E-03[-0.184E-03,-0.183E-03]  d Ewald  =-0.1832973E-03-0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005631    0.002036
  FORCE total and by dimension    0.035272    0.005630
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.4757: real time      0.5297
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135684.06 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6305: real time      0.6354
     LOOP+:  cpu time     26.9749: real time     27.2576


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1491
    SETDIJ:  cpu time      1.0200: real time      1.0253
     EDDAV:  cpu time      5.0959: real time      5.1658
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1458: real time      0.1466
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.4150: real time      6.4927

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3225658E-02  (-0.7468137E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6727909 magnetization       0.0001143

  free energy =  -0.182336444552E+04  energy without entropy=  -0.182336444552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6432: real time      0.6489
  RMM-DIIS:  cpu time      3.0777: real time      3.1059
    ORTHCH:  cpu time      0.1382: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1706: real time      5.2130

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.2526710E-02  (-0.2523083E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718903 magnetization      -0.0000510

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6404
  0.6404

  free energy =  -0.182336697224E+04  energy without entropy=  -0.182336697224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1490
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.7947: real time      0.8005
  RMM-DIIS:  cpu time      3.1563: real time      3.1837
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3980: real time      5.4394

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.7500356E-03  (-0.7287035E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712379 magnetization       0.0000128

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238  0.6238

  free energy =  -0.182336772227E+04  energy without entropy=  -0.182336772227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.8793: real time      0.8889
  RMM-DIIS:  cpu time      2.3926: real time      2.4129
    ORTHCH:  cpu time      0.1388: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5732: real time      4.6107

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.6485398E-04  (-0.6110679E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712379 magnetization       0.0000128

  free energy =  -0.182336778712E+04  energy without entropy=  -0.182336778712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1439
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7114: real time      1.7249
    FORCOR:  cpu time      1.1929: real time      1.1997
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778712 eV

  energy  without entropy=    -1823.36778712  energy(sigma->0) =    -1823.36778712
 
 d Force =-0.3596330E-06[-0.432E-06,-0.288E-06]  d Energy = 0.2472625E-05-0.283E-05
 d Force =-0.1353480E-03[-0.136E-03,-0.135E-03]  d Ewald  =-0.1353475E-03-0.538E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2098: real time      1.2167


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005650    0.002032
  FORCE total and by dimension    0.035187    0.005649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000016
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.993
    WAVPRE:  cpu time      0.4365: real time      0.4931
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135684.00 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6307: real time      0.6360
     LOOP+:  cpu time     27.0463: real time     27.3549


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0165: real time      1.0217
     EDDAV:  cpu time      5.3219: real time      5.3932
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1506: real time      0.1525
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6406: real time      6.7204

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1075928E-01  (-0.5215183E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712911 magnetization      -0.0007888

  free energy =  -0.182335696299E+04  energy without entropy=  -0.182335696299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6468: real time      0.6523
  RMM-DIIS:  cpu time      2.9811: real time      3.0068
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1475: real time      0.1487
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0799: real time      5.1199

 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.8227048E-02  (-0.8226138E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709175 magnetization      -0.0000753

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5456
  0.5456

  free energy =  -0.182336519004E+04  energy without entropy=  -0.182336519004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0138: real time      1.0194
    EDDIAG:  cpu time      0.6378: real time      0.6433
  RMM-DIIS:  cpu time      3.1650: real time      3.1932
    ORTHCH:  cpu time      0.1406: real time      0.1419
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2528: real time      5.2955

 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.2368187E-02  (-0.2256163E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705760 magnetization       0.0000735

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5433
  0.5433  0.5433

  free energy =  -0.182336755823E+04  energy without entropy=  -0.182336755823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0141: real time      1.0193
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      2.5049: real time      2.5273
    ORTHCH:  cpu time      0.1953: real time      0.1966
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4980: real time      4.5338

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.1879035E-03  (-0.1694259E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705760 magnetization       0.0000735

  free energy =  -0.182336774613E+04  energy without entropy=  -0.182336774613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1432: real time      0.1442
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7207: real time      1.7349
    FORCOR:  cpu time      1.1939: real time      1.1996
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36774613 eV

  energy  without entropy=    -1823.36774613  energy(sigma->0) =    -1823.36774613
 
 d Force =-0.2617104E-06[-0.315E-06,-0.208E-06]  d Energy =-0.4099285E-04 0.407E-04
 d Force =-0.8647934E-04[-0.867E-04,-0.862E-04]  d Ewald  =-0.8647967E-04 0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005749    0.002028
  FORCE total and by dimension    0.035122    0.005748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367746  see above
  kinetic energy EKIN   =         0.000016
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367730 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.4298: real time      0.4805
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135683.94 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6442: real time      0.6494
     LOOP+:  cpu time     26.9930: real time     27.2836


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0199: real time      1.0247
     EDDAV:  cpu time      5.2149: real time      5.2593
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5362: real time      6.5880

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.1689853E-02  (-0.1044587E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715678 magnetization       0.0002151

  free energy =  -0.182336586838E+04  energy without entropy=  -0.182336586838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2195: real time      0.2210
    SETDIJ:  cpu time      1.0189: real time      1.0236
    EDDIAG:  cpu time      0.6533: real time      0.6588
  RMM-DIIS:  cpu time      3.0876: real time      3.1144
    ORTHCH:  cpu time      0.1425: real time      0.1441
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2699: real time      5.3108

 eigenvalue-minimisations  :  3134
 total energy-change (2. order) :-0.1442293E-02  (-0.1440465E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714338 magnetization       0.0000706

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.182336731067E+04  energy without entropy=  -0.182336731067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0132: real time      1.0187
    EDDIAG:  cpu time      0.6395: real time      0.6448
  RMM-DIIS:  cpu time      3.0577: real time      3.0860
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1439: real time      5.1862

 eigenvalue-minimisations  :  2991
 total energy-change (2. order) :-0.4430634E-03  (-0.4279628E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713281 magnetization      -0.0000424

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675  0.6675

  free energy =  -0.182336775373E+04  energy without entropy=  -0.182336775373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0163: real time      1.0210
    EDDIAG:  cpu time      0.6460: real time      0.6519
  RMM-DIIS:  cpu time      2.2842: real time      2.3043
    ORTHCH:  cpu time      0.1367: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2324: real time      4.2651

 eigenvalue-minimisations  :  2129
 total energy-change (2. order) :-0.4035771E-04  (-0.3756638E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713281 magnetization      -0.0000424

  free energy =  -0.182336779409E+04  energy without entropy=  -0.182336779409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000   0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0489: real time      0.0492
    FORNL :  cpu time      1.7114: real time      1.7252
    FORCOR:  cpu time      1.2066: real time      1.2194
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779409 eV

  energy  without entropy=    -1823.36779409  energy(sigma->0) =    -1823.36779409
 
 d Force =-0.1340344E-06[-0.184E-06,-0.842E-07]  d Energy = 0.4795828E-04-0.481E-04
 d Force =-0.3588102E-04[-0.361E-04,-0.357E-04]  d Ewald  =-0.3588098E-04-0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2169


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005725    0.002023
  FORCE total and by dimension    0.035037    0.005724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000016
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.996
    WAVPRE:  cpu time      0.4377: real time      0.4908
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135683.81 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6303: real time      0.6354
     LOOP+:  cpu time     26.6822: real time     26.9623


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0171: real time      1.0219
     EDDAV:  cpu time      5.1371: real time      5.1799
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.4541: real time      6.5041

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3708308E-02  (-0.1239787E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6725543 magnetization       0.0001368

  free energy =  -0.182336404543E+04  energy without entropy=  -0.182336404543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1496
    SETDIJ:  cpu time      1.0165: real time      1.0214
    EDDIAG:  cpu time      0.6583: real time      0.6638
  RMM-DIIS:  cpu time      3.0762: real time      3.1150
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1864: real time      5.2386

 eigenvalue-minimisations  :  3098
 total energy-change (2. order) :-0.2893180E-02  (-0.2892432E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717303 magnetization      -0.0000250

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6226
  0.6226

  free energy =  -0.182336693861E+04  energy without entropy=  -0.182336693861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1502
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.6414: real time      0.6471
  RMM-DIIS:  cpu time      3.1577: real time      3.1851
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2508: real time      5.2921

 eigenvalue-minimisations  :  3071
 total energy-change (2. order) :-0.7740979E-03  (-0.7365229E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712440 magnetization      -0.0000285

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284  0.6284

  free energy =  -0.182336771270E+04  energy without entropy=  -0.182336771270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0149: real time      1.0196
    EDDIAG:  cpu time      0.6427: real time      0.6481
  RMM-DIIS:  cpu time      2.3663: real time      2.3874
    ORTHCH:  cpu time      0.1366: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3086: real time      4.3419

 eigenvalue-minimisations  :  2190
 total energy-change (2. order) :-0.7226654E-04  (-0.6484481E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712440 magnetization      -0.0000285

  free energy =  -0.182336778497E+04  energy without entropy=  -0.182336778497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7172: real time      1.7308
    FORCOR:  cpu time      1.1923: real time      1.1981
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778497 eV

  energy  without entropy=    -1823.36778497  energy(sigma->0) =    -1823.36778497
 
 d Force =-0.1734239E-07[-0.847E-07, 0.500E-07]  d Energy =-0.9120406E-05 0.910E-05
 d Force = 0.1498404E-04[ 0.148E-04, 0.152E-04]  d Ewald  = 0.1498432E-04-0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005738    0.002026
  FORCE total and by dimension    0.035085    0.005738
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000016
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.020
    WAVPRE:  cpu time      0.4303: real time      0.4949
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135683.66 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7224: real time      0.7281
     LOOP+:  cpu time     26.7766: real time     27.0712


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1967: real time      0.1985
    SETDIJ:  cpu time      1.0189: real time      1.0237
     EDDAV:  cpu time      5.1684: real time      5.2122
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1477
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      6.5367: real time      6.5878

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.7459191E-02  (-0.3543283E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702964 magnetization       0.0012721

  free energy =  -0.182336025351E+04  energy without entropy=  -0.182336025351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1533
    SETDIJ:  cpu time      1.0146: real time      1.0194
    EDDIAG:  cpu time      0.6469: real time      0.6524
  RMM-DIIS:  cpu time      2.8389: real time      2.8632
    ORTHCH:  cpu time      0.1393: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9369: real time      4.9786

 eigenvalue-minimisations  :  2819
 total energy-change (2. order) :-0.5923696E-02  (-0.5924208E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710097 magnetization       0.0004612

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5378
  0.5378

  free energy =  -0.182336617721E+04  energy without entropy=  -0.182336617721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0153: real time      1.0223
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      2.7371: real time      2.7610
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8244: real time      4.8640

 eigenvalue-minimisations  :  2587
 total energy-change (2. order) :-0.1374824E-02  (-0.1203554E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711975 magnetization       0.0001293

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6059
  0.6059  0.6059

  free energy =  -0.182336755203E+04  energy without entropy=  -0.182336755203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1809: real time      0.1822
    SETDIJ:  cpu time      1.0144: real time      1.0192
    EDDIAG:  cpu time      0.6431: real time      0.6489
  RMM-DIIS:  cpu time      2.2571: real time      2.2763
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.2333: real time      4.2654

 eigenvalue-minimisations  :  1966
 total energy-change (2. order) :-0.1988439E-03  (-0.1626722E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711975 magnetization       0.0001293

  free energy =  -0.182336775088E+04  energy without entropy=  -0.182336775088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000  -0.000
  221        0.000  -0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1434: real time      0.1443
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      1.7181: real time      1.7311
    FORCOR:  cpu time      1.1924: real time      1.1986
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775088 eV

  energy  without entropy=    -1823.36775088  energy(sigma->0) =    -1823.36775088
 
 d Force = 0.1049773E-06[ 0.508E-07, 0.159E-06]  d Energy =-0.3409392E-04 0.342E-04
 d Force = 0.6635940E-04[ 0.662E-04, 0.665E-04]  d Ewald  = 0.6635887E-04 0.531E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005748    0.002008
  FORCE total and by dimension    0.034775    0.005747
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367751  see above
  kinetic energy EKIN   =         0.000016
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367735 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.4345: real time      0.4868
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135683.62 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6314: real time      0.6366
     LOOP+:  cpu time     26.0225: real time     26.2837


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0172: real time      1.0220
     EDDAV:  cpu time      5.8213: real time      5.8713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.1364: real time      7.1937

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.1217190E-01  (-0.1908165E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702981 magnetization      -0.0010399

  free energy =  -0.182335538013E+04  energy without entropy=  -0.182335538013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0131: real time      1.0184
    EDDIAG:  cpu time      0.6456: real time      0.6510
  RMM-DIIS:  cpu time      2.9589: real time      2.9862
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1486: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0558: real time      5.0971

 eigenvalue-minimisations  :  2951
 total energy-change (2. order) :-0.1001422E-01  (-0.1001369E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707627 magnetization      -0.0001075

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5189
  0.5189

  free energy =  -0.182336539435E+04  energy without entropy=  -0.182336539435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1467
    SETDIJ:  cpu time      1.0147: real time      1.0191
    EDDIAG:  cpu time      0.6368: real time      0.6423
  RMM-DIIS:  cpu time      2.9566: real time      2.9889
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0415: real time      5.0871

 eigenvalue-minimisations  :  2834
 total energy-change (2. order) :-0.2056258E-02  (-0.1916337E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710037 magnetization       0.0001749

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5506
  0.5506  0.5506

  free energy =  -0.182336745061E+04  energy without entropy=  -0.182336745061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6342: real time      0.6396
  RMM-DIIS:  cpu time      2.5339: real time      2.5560
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6158: real time      4.6513

 eigenvalue-minimisations  :  2378
 total energy-change (2. order) :-0.3043989E-03  (-0.2860833E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712269 magnetization       0.0001544

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.7377  0.7377  0.4824

  free energy =  -0.182336775501E+04  energy without entropy=  -0.182336775501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6364: real time      0.6419
  RMM-DIIS:  cpu time      2.2558: real time      2.2752
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1912: real time      4.2230

 eigenvalue-minimisations  :  1919
 total energy-change (2. order) :-0.4015211E-04  (-0.3844464E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712269 magnetization       0.0001544

  free energy =  -0.182336779516E+04  energy without entropy=  -0.182336779516E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1422
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7121: real time      1.7253
    FORCOR:  cpu time      1.1924: real time      1.1983
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779516 eV

  energy  without entropy=    -1823.36779516  energy(sigma->0) =    -1823.36779516
 
 d Force = 0.2642754E-06[ 0.235E-06, 0.294E-06]  d Energy = 0.4428159E-04-0.440E-04
 d Force = 0.1156879E-03[ 0.116E-03, 0.116E-03]  d Ewald  = 0.1156879E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005725    0.001990
  FORCE total and by dimension    0.034465    0.005723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000016
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.90E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.000
 mean temperature <T/S>/<1/S>  :     0.000

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
    WAVPRE:  cpu time      0.4370: real time      0.5190
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135682.91 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6303: real time      0.6354
     LOOP+:  cpu time     31.5235: real time     31.8632


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1497
    SETDIJ:  cpu time      1.0160: real time      1.0208
     EDDAV:  cpu time      5.2955: real time      5.3573
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1469: real time      0.1477
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6111: real time      6.6800

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.2440150E-02  (-0.1198266E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717159 magnetization       0.0007259

  free energy =  -0.182336531486E+04  energy without entropy=  -0.182336531486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.6483: real time      0.6538
  RMM-DIIS:  cpu time      2.8338: real time      2.8581
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1477: real time      0.1488
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9350: real time      4.9727

 eigenvalue-minimisations  :  2828
 total energy-change (2. order) :-0.1944499E-02  (-0.1943837E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716769 magnetization       0.0004433

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.6230

  free energy =  -0.182336725936E+04  energy without entropy=  -0.182336725936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1587: real time      0.1638
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6596: real time      0.6653
  RMM-DIIS:  cpu time      2.7660: real time      2.7909
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8840: real time      4.9266

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.4689076E-03  (-0.4179460E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715614 magnetization       0.0002110

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607  0.6607

  free energy =  -0.182336772826E+04  energy without entropy=  -0.182336772826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1518
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6377: real time      0.6431
  RMM-DIIS:  cpu time      2.1220: real time      2.1406
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.0632: real time      4.0950

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.6194951E-04  (-0.5210217E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715614 magnetization       0.0002110

  free energy =  -0.182336779021E+04  energy without entropy=  -0.182336779021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1432
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7168: real time      1.7308
    FORCOR:  cpu time      1.1935: real time      1.1997
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779021 eV

  energy  without entropy=    -1823.36779021  energy(sigma->0) =    -1823.36779021
 
 d Force = 0.3791473E-06[ 0.279E-06, 0.479E-06]  d Energy =-0.4945454E-05 0.532E-05
 d Force = 0.1645131E-03[ 0.164E-03, 0.165E-03]  d Ewald  = 0.1645131E-03-0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005692    0.001978
  FORCE total and by dimension    0.034268    0.005690
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.009
    WAVPRE:  cpu time     13.5742: real time     14.1397
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135682.34 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6372
     LOOP+:  cpu time     39.1526: real time     39.9453


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0183: real time      1.0234
     EDDAV:  cpu time      5.3493: real time      5.3998
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.6684: real time      6.7265

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.1721198E-02  (-0.9524286E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721435 magnetization       0.0002266

  free energy =  -0.182336600706E+04  energy without entropy=  -0.182336600706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1509
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6505: real time      0.6561
  RMM-DIIS:  cpu time      2.8112: real time      2.8358
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.9113: real time      4.9496

 eigenvalue-minimisations  :  2799
 total energy-change (2. order) :-0.1291247E-02  (-0.1290744E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715142 magnetization       0.0001691

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6041

  free energy =  -0.182336729831E+04  energy without entropy=  -0.182336729831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6402: real time      0.6455
  RMM-DIIS:  cpu time      2.7295: real time      2.7534
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8175: real time      4.8546

 eigenvalue-minimisations  :  2549
 total energy-change (2. order) :-0.4706437E-03  (-0.4622726E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711411 magnetization       0.0000546

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5855
  0.5855  0.5855

  free energy =  -0.182336776896E+04  energy without entropy=  -0.182336776896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0134: real time      1.0179
    EDDIAG:  cpu time      0.6377: real time      0.6432
  RMM-DIIS:  cpu time      2.1608: real time      2.1792
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.0987: real time      4.1293

 eigenvalue-minimisations  :  1871
 total energy-change (2. order) :-0.2875929E-04  (-0.2752355E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711411 magnetization       0.0000546

  free energy =  -0.182336779771E+04  energy without entropy=  -0.182336779771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.8079: real time      1.8303
    FORCOR:  cpu time      1.1958: real time      1.2020
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779771 eV

  energy  without entropy=    -1823.36779771  energy(sigma->0) =    -1823.36779771
 
 d Force = 0.5012867E-06[ 0.473E-06, 0.530E-06]  d Energy = 0.7502320E-05-0.700E-05
 d Force = 0.2103309E-03[ 0.210E-03, 0.210E-03]  d Ewald  = 0.2103313E-03-0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005585    0.001945
  FORCE total and by dimension    0.033681    0.005585
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000017
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367781 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.963
    WAVPRE:  cpu time      0.4349: real time      0.4978
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135682.90 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6325
     LOOP+:  cpu time     26.0787: real time     26.3609


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0186: real time      1.0232
     EDDAV:  cpu time      5.0109: real time      5.0514
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1902: real time      0.1912
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.3734: real time      6.4211

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1628705E-02  (-0.3749117E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719095 magnetization       0.0001093

  free energy =  -0.182336614025E+04  energy without entropy=  -0.182336614025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1650: real time      0.1710
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.7269: real time      0.7353
  RMM-DIIS:  cpu time      2.6748: real time      2.6976
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8655: real time      4.9098

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) :-0.1234666E-02  (-0.1234506E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716903 magnetization      -0.0000311

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5823
  0.5823

  free energy =  -0.182336737492E+04  energy without entropy=  -0.182336737492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6380: real time      0.6435
  RMM-DIIS:  cpu time      2.5136: real time      2.5347
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.5970: real time      4.6320

 eigenvalue-minimisations  :  2302
 total energy-change (2. order) :-0.4035531E-03  (-0.3941123E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714695 magnetization       0.0000296

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5504
  0.5504  0.5504

  free energy =  -0.182336777847E+04  energy without entropy=  -0.182336777847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1811: real time      0.1824
    SETDIJ:  cpu time      1.0134: real time      1.0195
    EDDIAG:  cpu time      0.6368: real time      0.6424
  RMM-DIIS:  cpu time      2.0703: real time      2.0880
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.0394: real time      4.0711

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.2315169E-04  (-0.2183595E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714695 magnetization       0.0000296

  free energy =  -0.182336780162E+04  energy without entropy=  -0.182336780162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7171: real time      1.7309
    FORCOR:  cpu time      1.1907: real time      1.1975
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780162 eV

  energy  without entropy=    -1823.36780162  energy(sigma->0) =    -1823.36780162
 
 d Force = 0.6477438E-06[ 0.582E-06, 0.714E-06]  d Energy = 0.3906185E-05-0.326E-05
 d Force = 0.2550810E-03[ 0.255E-03, 0.255E-03]  d Ewald  = 0.2550809E-03 0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005525    0.001908
  FORCE total and by dimension    0.033053    0.005525
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.4356: real time      0.4912
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135682.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7750: real time      0.7808
     LOOP+:  cpu time     25.5069: real time     25.8263


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1702: real time      0.1719
    SETDIJ:  cpu time      1.0216: real time      1.0266
     EDDAV:  cpu time      5.6341: real time      5.6811
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.9763: real time      7.0311

 eigenvalue-minimisations  :  3558
 total energy-change (2. order) : 0.1443254E-01  (-0.4666767E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700036 magnetization       0.0016364

  free energy =  -0.182335334593E+04  energy without entropy=  -0.182335334593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6449: real time      0.6504
  RMM-DIIS:  cpu time      2.8064: real time      2.8299
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1495: real time      0.1505
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      4.9056: real time      4.9429

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1153263E-01  (-0.1153321E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706854 magnetization       0.0003601

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4968
  0.4968

  free energy =  -0.182336487856E+04  energy without entropy=  -0.182336487856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1970: real time      0.1988
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6347: real time      0.6401
  RMM-DIIS:  cpu time      2.6434: real time      2.6666
    ORTHCH:  cpu time      0.1398: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7791: real time      4.8166

 eigenvalue-minimisations  :  2533
 total energy-change (2. order) :-0.2590268E-02  (-0.2419143E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710186 magnetization       0.0000369

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5479
  0.5479  0.5479

  free energy =  -0.182336746883E+04  energy without entropy=  -0.182336746883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0111: real time      1.0186
    EDDIAG:  cpu time      0.6362: real time      0.6417
  RMM-DIIS:  cpu time      2.3600: real time      2.3800
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1461: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.4440: real time      4.4805

 eigenvalue-minimisations  :  2101
 total energy-change (2. order) :-0.2757438E-03  (-0.2497679E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712690 magnetization      -0.0000319

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6984  0.6984  0.4658

  free energy =  -0.182336774457E+04  energy without entropy=  -0.182336774457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0141: real time      1.0193
    EDDIAG:  cpu time      0.6363: real time      0.6418
  RMM-DIIS:  cpu time      2.1555: real time      2.1738
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.0901: real time      4.1212

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.5277796E-04  (-0.5040794E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712690 magnetization      -0.0000319

  free energy =  -0.182336779735E+04  energy without entropy=  -0.182336779735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7197: real time      1.7330
    FORCOR:  cpu time      1.1927: real time      1.1987
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779735 eV

  energy  without entropy=    -1823.36779735  energy(sigma->0) =    -1823.36779735
 
 d Force = 0.7659168E-06[ 0.718E-06, 0.813E-06]  d Energy =-0.4273192E-05 0.504E-05
 d Force = 0.2962042E-03[ 0.296E-03, 0.296E-03]  d Ewald  = 0.2962040E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2157: real time      1.2299


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005447    0.001883
  FORCE total and by dimension    0.032623    0.005447
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0007: real time      0.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
    WAVPRE:  cpu time      0.4498: real time      0.5459
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135682.70 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6307: real time      0.6368
     LOOP+:  cpu time     30.7120: real time     31.0586


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1494
    SETDIJ:  cpu time      1.0179: real time      1.0230
     EDDAV:  cpu time      5.1153: real time      5.1598
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.4319: real time      6.4841

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3359030E-02  (-0.1128469E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714590 magnetization      -0.0000647

  free energy =  -0.182336438554E+04  energy without entropy=  -0.182336438554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0150: real time      1.0200
    EDDIAG:  cpu time      0.6514: real time      0.6575
  RMM-DIIS:  cpu time      2.8786: real time      2.9047
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1751: real time      0.1762
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0083: real time      5.0489

 eigenvalue-minimisations  :  2833
 total energy-change (2. order) :-0.2574308E-02  (-0.2573139E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714320 magnetization      -0.0002294

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.182336695985E+04  energy without entropy=  -0.182336695985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1702
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6357: real time      0.6412
  RMM-DIIS:  cpu time      2.6106: real time      2.6326
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.6915: real time      4.7489

 eigenvalue-minimisations  :  2405
 total energy-change (2. order) :-0.7590851E-03  (-0.7090641E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714038 magnetization      -0.0001057

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  0.6291  0.6291

  free energy =  -0.182336771893E+04  energy without entropy=  -0.182336771893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1470
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.6435: real time      0.6491
  RMM-DIIS:  cpu time      2.2734: real time      2.2928
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2157: real time      4.2476

 eigenvalue-minimisations  :  1947
 total energy-change (2. order) :-0.7067172E-04  (-0.6215055E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714038 magnetization      -0.0001057

  free energy =  -0.182336778960E+04  energy without entropy=  -0.182336778960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1436: real time      0.1445
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      2.9365: real time      2.9542
    FORCOR:  cpu time      1.1948: real time      1.2005
    FORHAR:  cpu time      0.0628: real time      0.0632
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778960 eV

  energy  without entropy=    -1823.36778960  energy(sigma->0) =    -1823.36778960
 
 d Force = 0.8786589E-06[ 0.807E-06, 0.951E-06]  d Energy =-0.7743329E-05 0.862E-05
 d Force = 0.3330825E-03[ 0.333E-03, 0.333E-03]  d Ewald  = 0.3330828E-03-0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005360    0.001842
  FORCE total and by dimension    0.031907    0.005360
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.965
    WAVPRE:  cpu time      0.4318: real time      0.4927
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135683.05 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6297: real time      0.6347
     LOOP+:  cpu time     27.0842: real time     27.3735


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1483
    SETDIJ:  cpu time      1.0160: real time      1.0207
     EDDAV:  cpu time      5.4993: real time      5.5441
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.8158: real time      6.8678

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.1097427E-01  (-0.8211508E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706650 magnetization       0.0014586

  free energy =  -0.182335674466E+04  energy without entropy=  -0.182335674466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6472: real time      0.6526
  RMM-DIIS:  cpu time      2.6984: real time      2.7219
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.7939: real time      4.8309

 eigenvalue-minimisations  :  2711
 total energy-change (2. order) :-0.8999247E-02  (-0.8997991E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712086 magnetization       0.0004762

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5496
  0.5496

  free energy =  -0.182336574391E+04  energy without entropy=  -0.182336574391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.4692: real time      2.4922
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.5572: real time      4.5937

 eigenvalue-minimisations  :  2181
 total energy-change (2. order) :-0.1700077E-02  (-0.1538763E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714883 magnetization       0.0000685

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727  0.6727

  free energy =  -0.182336744399E+04  energy without entropy=  -0.182336744399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6372: real time      0.6425
  RMM-DIIS:  cpu time      2.1826: real time      2.2018
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.2660: real time      4.2986

 eigenvalue-minimisations  :  1875
 total energy-change (2. order) :-0.2845254E-03  (-0.2359960E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715823 magnetization       0.0000337

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7369
  0.8319  0.8319  0.5469

  free energy =  -0.182336772851E+04  energy without entropy=  -0.182336772851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0137: real time      1.0185
    EDDIAG:  cpu time      0.6395: real time      0.6515
  RMM-DIIS:  cpu time      2.0455: real time      2.0635
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.9842: real time      4.0211

 eigenvalue-minimisations  :  1628
 total energy-change (2. order) :-0.6448568E-04  (-0.5944177E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715823 magnetization       0.0000337

  free energy =  -0.182336779300E+04  energy without entropy=  -0.182336779300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000  -0.000
  240        0.000  -0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7068: real time      1.7245
    FORCOR:  cpu time      1.1947: real time      1.2006
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779300 eV

  energy  without entropy=    -1823.36779300  energy(sigma->0) =    -1823.36779300
 
 d Force = 0.9539213E-06[ 0.883E-06, 0.102E-05]  d Energy = 0.3392364E-05-0.244E-05
 d Force = 0.3659724E-03[ 0.366E-03, 0.366E-03]  d Ewald  = 0.3659726E-03-0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005247    0.001792
  FORCE total and by dimension    0.031047    0.005246
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.935
    WAVPRE:  cpu time      0.4351: real time      0.4970
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135683.15 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6296: real time      0.6347
     LOOP+:  cpu time     29.8969: real time     30.2034


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1502
    SETDIJ:  cpu time      1.0253: real time      1.0301
     EDDAV:  cpu time      5.8933: real time      5.9551
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      7.2197: real time      7.2888

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) : 0.1952730E-01  (-0.3947208E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695223 magnetization       0.0001323

  free energy =  -0.182334820121E+04  energy without entropy=  -0.182334820121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1449: real time      0.1461
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.6468: real time      0.6522
  RMM-DIIS:  cpu time      2.9608: real time      2.9913
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0518: real time      5.0956

 eigenvalue-minimisations  :  2973
 total energy-change (2. order) :-0.1520402E-01  (-0.1520548E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704130 magnetization       0.0004070

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5132
  0.5132

  free energy =  -0.182336340523E+04  energy without entropy=  -0.182336340523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0139: real time      1.0207
    EDDIAG:  cpu time      0.6731: real time      0.6789
  RMM-DIIS:  cpu time      2.9807: real time      3.0061
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1006: real time      5.1418

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.3804296E-02  (-0.3585523E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707276 magnetization       0.0001937

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5493
  0.5493  0.5493

  free energy =  -0.182336720952E+04  energy without entropy=  -0.182336720952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1644: real time      0.1693
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6358: real time      0.6416
  RMM-DIIS:  cpu time      2.5270: real time      2.5487
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.6263: real time      4.6657

 eigenvalue-minimisations  :  2279
 total energy-change (2. order) :-0.4665537E-03  (-0.4050451E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710561 magnetization       0.0001506

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6169
  0.6945  0.6945  0.4619

  free energy =  -0.182336767608E+04  energy without entropy=  -0.182336767608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1438: real time      0.1517
    SETDIJ:  cpu time      1.0135: real time      1.0191
    EDDIAG:  cpu time      0.6454: real time      0.6513
  RMM-DIIS:  cpu time      2.3041: real time      2.3236
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2444: real time      4.2846

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1081645E-03  (-0.1023055E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710561 magnetization       0.0001506

  free energy =  -0.182336778424E+04  energy without entropy=  -0.182336778424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0498: real time      0.0501
    FORNL :  cpu time      1.7108: real time      1.7239
    FORCOR:  cpu time      1.1900: real time      1.2019
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778424 eV

  energy  without entropy=    -1823.36778424  energy(sigma->0) =    -1823.36778424
 
 d Force = 0.1028303E-05[ 0.972E-06, 0.108E-05]  d Energy =-0.8753545E-05 0.978E-05
 d Force = 0.3960159E-03[ 0.396E-03, 0.396E-03]  d Ewald  = 0.3960156E-03 0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005109    0.001756
  FORCE total and by dimension    0.030416    0.005108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0007: real time      0.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.960
    WAVPRE:  cpu time      0.5647: real time      0.6190
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135683.44 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6284: real time      0.6334
     LOOP+:  cpu time     31.8892: real time     32.2199


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0106: real time      1.0221
     EDDAV:  cpu time      5.2156: real time      5.2583
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1502: real time      0.1511
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.5286: real time      6.5854

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.6996578E-03  (-0.2543568E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713408 magnetization       0.0005129

  free energy =  -0.182336697642E+04  energy without entropy=  -0.182336697642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1514
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6481: real time      0.6539
  RMM-DIIS:  cpu time      2.8897: real time      2.9218
    ORTHCH:  cpu time      0.1651: real time      0.1663
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1483: real time      0.1494
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0191: real time      5.0655

 eigenvalue-minimisations  :  2899
 total energy-change (2. order) :-0.6226613E-03  (-0.6209457E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714807 magnetization       0.0003037

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982

  free energy =  -0.182336759908E+04  energy without entropy=  -0.182336759908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6414: real time      0.6469
  RMM-DIIS:  cpu time      2.5910: real time      2.6129
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.5314: real time      4.5661

 eigenvalue-minimisations  :  2406
 total energy-change (2. order) :-0.1736942E-03  (-0.1587528E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714807 magnetization       0.0003037

  free energy =  -0.182336777278E+04  energy without entropy=  -0.182336777278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7135: real time      1.7268
    FORCOR:  cpu time      1.1933: real time      1.1992
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777278 eV

  energy  without entropy=    -1823.36777278  energy(sigma->0) =    -1823.36777278
 
 d Force = 0.1054674E-05[ 0.942E-06, 0.117E-05]  d Energy =-0.1146681E-04 0.125E-04
 d Force = 0.4227409E-03[ 0.422E-03, 0.423E-03]  d Ewald  = 0.4227407E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004961    0.001704
  FORCE total and by dimension    0.029514    0.004960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367773  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.941
    WAVPRE:  cpu time      0.4303: real time      0.4957
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135683.60 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6305: real time      0.6354
     LOOP+:  cpu time     21.5608: real time     21.8145


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0181: real time      1.0231
     EDDAV:  cpu time      5.2509: real time      5.2941
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1499: real time      0.1508
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.5726: real time      6.6232

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) : 0.1359413E-01  (-0.1058939E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6721048 magnetization       0.0005723

  free energy =  -0.182335400496E+04  energy without entropy=  -0.182335400496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1537: real time      0.1561
    SETDIJ:  cpu time      1.0208: real time      1.0293
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      3.0269: real time      3.0549
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1476: real time      0.1487
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1341: real time      5.1807

 eigenvalue-minimisations  :  3077
 total energy-change (2. order) :-0.1070278E-01  (-0.1070198E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711260 magnetization      -0.0001807

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5523
  0.5523

  free energy =  -0.182336470774E+04  energy without entropy=  -0.182336470774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6394: real time      0.6449
  RMM-DIIS:  cpu time      3.0385: real time      3.0655
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1502: real time      0.1513
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1301: real time      5.1711

 eigenvalue-minimisations  :  3023
 total energy-change (2. order) :-0.2801470E-02  (-0.2765474E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705638 magnetization      -0.0001766

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5463
  0.5463  0.5463

  free energy =  -0.182336750921E+04  energy without entropy=  -0.182336750921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.7418: real time      0.7477
  RMM-DIIS:  cpu time      2.5468: real time      2.5686
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7346: real time      4.7704

 eigenvalue-minimisations  :  2323
 total energy-change (2. order) :-0.2664671E-03  (-0.2697712E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709156 magnetization      -0.0001642

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.7170  0.7170  0.5081

  free energy =  -0.182336777568E+04  energy without entropy=  -0.182336777568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0136: real time      1.0190
    EDDIAG:  cpu time      0.6395: real time      0.6450
  RMM-DIIS:  cpu time      2.1936: real time      2.2128
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.1320: real time      4.1641

 eigenvalue-minimisations  :  1965
 total energy-change (2. order) :-0.3227301E-04  (-0.3263061E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709156 magnetization      -0.0001642

  free energy =  -0.182336780795E+04  energy without entropy=  -0.182336780795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7123: real time      1.7251
    FORCOR:  cpu time      1.1927: real time      1.1993
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780795 eV

  energy  without entropy=    -1823.36780795  energy(sigma->0) =    -1823.36780795
 
 d Force = 0.1070412E-05[ 0.102E-05, 0.112E-05]  d Energy = 0.3517207E-04-0.341E-04
 d Force = 0.4419446E-03[ 0.442E-03, 0.442E-03]  d Ewald  = 0.4419451E-03-0.466E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004758    0.001674
  FORCE total and by dimension    0.028992    0.004753
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367784 eV

  maximum distance moved by ions :      0.84E-06

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.951
    WAVPRE:  cpu time      0.4362: real time      0.4875
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135683.95 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6291: real time      0.6342
     LOOP+:  cpu time     31.1917: real time     31.4954


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1521
    SETDIJ:  cpu time      1.0172: real time      1.0218
     EDDAV:  cpu time      6.6987: real time      6.7528
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      8.0187: real time      8.0799

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.3599831E-01  (-0.1321048E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689339 magnetization       0.0013266

  free energy =  -0.182333177736E+04  energy without entropy=  -0.182333177736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1956: real time      0.1969
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6502: real time      0.6555
  RMM-DIIS:  cpu time      3.1642: real time      3.1928
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3117: real time      5.3536

 eigenvalue-minimisations  :  3231
 total energy-change (2. order) :-0.2755557E-01  (-0.2755757E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699697 magnetization       0.0001836

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5058
  0.5058

  free energy =  -0.182335933293E+04  energy without entropy=  -0.182335933293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.6413: real time      0.6467
  RMM-DIIS:  cpu time      3.4124: real time      3.4460
    ORTHCH:  cpu time      0.1366: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4998: real time      5.5468

 eigenvalue-minimisations  :  3436
 total energy-change (2. order) :-0.7614829E-02  (-0.7295629E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701608 magnetization      -0.0001593

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5379
  0.5379  0.5379

  free energy =  -0.182336694776E+04  energy without entropy=  -0.182336694776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1493
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.6409: real time      0.6462
  RMM-DIIS:  cpu time      2.8470: real time      2.8716
    ORTHCH:  cpu time      0.1379: real time      0.1391
       DOS:  cpu time      0.0006: real time      0.0111
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9361: real time      4.9847

 eigenvalue-minimisations  :  2802
 total energy-change (2. order) :-0.7316886E-03  (-0.6986821E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708363 magnetization      -0.0001667

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6079
  0.6787  0.6787  0.4664

  free energy =  -0.182336767945E+04  energy without entropy=  -0.182336767945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6465: real time      0.6521
  RMM-DIIS:  cpu time      2.4278: real time      2.4505
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3739: real time      4.4090

 eigenvalue-minimisations  :  2259
 total energy-change (2. order) :-0.1116851E-03  (-0.1092267E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708363 magnetization      -0.0001667

  free energy =  -0.182336779113E+04  energy without entropy=  -0.182336779113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.450   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0483: real time      0.0485
    FORNL :  cpu time      1.7102: real time      1.7239
    FORCOR:  cpu time      1.1915: real time      1.1970
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779113 eV

  energy  without entropy=    -1823.36779113  energy(sigma->0) =    -1823.36779113
 
 d Force = 0.1101669E-05[ 0.101E-05, 0.119E-05]  d Energy =-0.1681421E-04 0.179E-04
 d Force = 0.4601740E-03[ 0.460E-03, 0.461E-03]  d Ewald  = 0.4601741E-03-0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004592    0.001640
  FORCE total and by dimension    0.028404    0.004590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.84E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.952
    WAVPRE:  cpu time      0.4463: real time      0.5057
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135684.20 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6297: real time      0.6348
     LOOP+:  cpu time     33.6298: real time     33.9665


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1489
    SETDIJ:  cpu time      1.0170: real time      1.0217
     EDDAV:  cpu time      5.3096: real time      5.3518
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      0.1553: real time      0.1562
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.6357: real time      6.6852

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.7508764E-02  (-0.5928292E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712412 magnetization      -0.0000670

  free energy =  -0.182336017068E+04  energy without entropy=  -0.182336017068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1487
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6453: real time      0.6507
  RMM-DIIS:  cpu time      3.1149: real time      3.1415
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1497: real time      0.1506
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2107: real time      5.2515

 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.5762580E-02  (-0.5760902E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711355 magnetization      -0.0000475

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5974
  0.5974

  free energy =  -0.182336593326E+04  energy without entropy=  -0.182336593326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6442: real time      0.6497
  RMM-DIIS:  cpu time      3.3204: real time      3.3538
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4121: real time      5.4587

 eigenvalue-minimisations  :  3316
 total energy-change (2. order) :-0.1692098E-02  (-0.1646293E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709462 magnetization      -0.0000201

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115  0.6115

  free energy =  -0.182336762536E+04  energy without entropy=  -0.182336762536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6342: real time      0.6396
  RMM-DIIS:  cpu time      2.5329: real time      2.5549
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4659: real time      4.5006

 eigenvalue-minimisations  :  2433
 total energy-change (2. order) :-0.1453580E-03  (-0.1370457E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709462 magnetization      -0.0000201

  free energy =  -0.182336777072E+04  energy without entropy=  -0.182336777072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7193: real time      1.7335
    FORCOR:  cpu time      1.1931: real time      1.1992
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777072 eV

  energy  without entropy=    -1823.36777072  energy(sigma->0) =    -1823.36777072
 
 d Force = 0.1096934E-05[ 0.102E-05, 0.117E-05]  d Energy =-0.2041358E-04 0.215E-04
 d Force = 0.4727540E-03[ 0.472E-03, 0.473E-03]  d Ewald  = 0.4727535E-03 0.531E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.1993: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004478    0.001610
  FORCE total and by dimension    0.027878    0.004474
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367771  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.81E-06

 Prediction of Wavefunctions ALPHA= 1.937 BETA=-0.940
    WAVPRE:  cpu time     13.7289: real time     14.2247
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135684.58 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6311: real time      0.6367
     LOOP+:  cpu time     40.5120: real time     41.2379


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0187: real time      1.0237
     EDDAV:  cpu time      5.3229: real time      5.3686
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6390: real time      6.6924

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.9319976E-02  (-0.1416802E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712076 magnetization      -0.0009445

  free energy =  -0.182335830539E+04  energy without entropy=  -0.182335830539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1868: real time      0.1882
    SETDIJ:  cpu time      1.0138: real time      1.0190
    EDDIAG:  cpu time      0.6439: real time      0.6497
  RMM-DIIS:  cpu time      3.0355: real time      3.0629
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1660: real time      5.2077

 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.7571986E-02  (-0.7568695E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713884 magnetization      -0.0002589

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.5951

  free energy =  -0.182336587737E+04  energy without entropy=  -0.182336587737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6369: real time      0.6426
  RMM-DIIS:  cpu time      3.1203: real time      3.1489
    ORTHCH:  cpu time      0.1368: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2040: real time      5.2467

 eigenvalue-minimisations  :  3115
 total energy-change (2. order) :-0.1701732E-02  (-0.1575686E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713241 magnetization       0.0000407

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121  0.6121

  free energy =  -0.182336757910E+04  energy without entropy=  -0.182336757910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6350: real time      0.6405
  RMM-DIIS:  cpu time      2.6161: real time      2.6416
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5490: real time      4.5874

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.1826703E-03  (-0.1577334E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713241 magnetization       0.0000407

  free energy =  -0.182336776177E+04  energy without entropy=  -0.182336776177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1420
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7144: real time      1.7276
    FORCOR:  cpu time      1.1940: real time      1.2002
    FORHAR:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776177 eV

  energy  without entropy=    -1823.36776177  energy(sigma->0) =    -1823.36776177
 
 d Force = 0.1054467E-05[ 0.934E-06, 0.118E-05]  d Energy =-0.8946008E-05 0.100E-04
 d Force = 0.4816424E-03[ 0.481E-03, 0.482E-03]  d Ewald  = 0.4816425E-03-0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004235    0.001583
  FORCE total and by dimension    0.027418    0.004232
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367762  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367735 eV

  maximum distance moved by ions :      0.76E-06

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.964
    WAVPRE:  cpu time      0.4386: real time      0.4988
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135684.89 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6283: real time      0.6334
     LOOP+:  cpu time     27.0482: real time     27.3366


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1480
    SETDIJ:  cpu time      1.0184: real time      1.0238
     EDDAV:  cpu time      6.8896: real time      6.9499
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1497
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.2075: real time      8.2761

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) : 0.1137180E+00  (-0.4264088E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6574167 magnetization      -0.0137968

  free energy =  -0.182325386114E+04  energy without entropy=  -0.182325386114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0147: real time      1.0198
    EDDIAG:  cpu time      0.6546: real time      0.6601
  RMM-DIIS:  cpu time      3.1990: real time      3.2273
    ORTHCH:  cpu time      0.1444: real time      0.1454
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3103: real time      5.3524

 eigenvalue-minimisations  :  3259
 total energy-change (2. order) :-0.9624805E-01  (-0.9625399E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6655259 magnetization      -0.0048668

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4877
  0.4877

  free energy =  -0.182335010919E+04  energy without entropy=  -0.182335010919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1601
    SETDIJ:  cpu time      1.0150: real time      1.0199
    EDDIAG:  cpu time      0.6404: real time      0.6468
  RMM-DIIS:  cpu time      3.2378: real time      3.2665
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3356: real time      5.3824

 eigenvalue-minimisations  :  3282
 total energy-change (2. order) :-0.1502151E-01  (-0.1279974E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694125 magnetization      -0.0008213

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  0.6442  0.6442

  free energy =  -0.182336513070E+04  energy without entropy=  -0.182336513070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      2.8388: real time      2.8640
    ORTHCH:  cpu time      0.1453: real time      0.1464
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9357: real time      4.9745

 eigenvalue-minimisations  :  2757
 total energy-change (2. order) :-0.2400794E-02  (-0.2160232E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705965 magnetization      -0.0000467

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.7094  0.7094  0.4564

  free energy =  -0.182336753149E+04  energy without entropy=  -0.182336753149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1501
    SETDIJ:  cpu time      1.0148: real time      1.0200
    EDDIAG:  cpu time      0.6386: real time      0.6440
  RMM-DIIS:  cpu time      2.4182: real time      2.4392
    ORTHCH:  cpu time      0.1513: real time      0.1524
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.5216: real time      4.5565

 eigenvalue-minimisations  :  2238
 total energy-change (2. order) :-0.2291539E-03  (-0.2158088E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710120 magnetization       0.0000873

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.8729  0.8729  0.4926  0.4926

  free energy =  -0.182336776064E+04  energy without entropy=  -0.182336776064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6472: real time      0.6529
  RMM-DIIS:  cpu time      2.2516: real time      2.2709
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.1984: real time      4.2306

 eigenvalue-minimisations  :  1961
 total energy-change (2. order) :-0.4208421E-04  (-0.3701565E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710120 magnetization       0.0000873

  free energy =  -0.182336780273E+04  energy without entropy=  -0.182336780273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      1.7293: real time      1.7427
    FORCOR:  cpu time      1.1896: real time      1.2000
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780273 eV

  energy  without entropy=    -1823.36780273  energy(sigma->0) =    -1823.36780273
 
 d Force = 0.9985708E-06[ 0.918E-06, 0.108E-05]  d Energy = 0.4095295E-04-0.400E-04
 d Force = 0.4843808E-03[ 0.484E-03, 0.485E-03]  d Ewald  = 0.4843808E-03-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004010    0.001563
  FORCE total and by dimension    0.027064    0.004006
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.75E-06

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.946
    WAVPRE:  cpu time      0.4294: real time      0.4835
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135685.95 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6316: real time      0.6368
     LOOP+:  cpu time     38.0042: real time     38.3629


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1485
    SETDIJ:  cpu time      1.0179: real time      1.0229
     EDDAV:  cpu time      5.1874: real time      5.2319
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1464: real time      0.1480
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      6.5048: real time      6.5581

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.1313736E-01  (-0.1139357E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711485 magnetization       0.0001202

  free energy =  -0.182335462328E+04  energy without entropy=  -0.182335462328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1892: real time      0.1904
    SETDIJ:  cpu time      1.0159: real time      1.0211
    EDDIAG:  cpu time      0.6547: real time      0.6615
  RMM-DIIS:  cpu time      3.0639: real time      3.0905
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2102: real time      5.2520

 eigenvalue-minimisations  :  3086
 total energy-change (2. order) :-0.9889147E-02  (-0.9884154E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709905 magnetization       0.0001212

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434

  free energy =  -0.182336451243E+04  energy without entropy=  -0.182336451243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1485
    SETDIJ:  cpu time      1.0142: real time      1.0195
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      3.3610: real time      3.3904
    ORTHCH:  cpu time      0.1412: real time      0.1430
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4493: real time      5.4935

 eigenvalue-minimisations  :  3211
 total energy-change (2. order) :-0.2999055E-02  (-0.2962623E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709006 magnetization       0.0001022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8371
  1.0291  0.6451

  free energy =  -0.182336751148E+04  energy without entropy=  -0.182336751148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.6094: real time      2.6331
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6954: real time      4.7329

 eigenvalue-minimisations  :  2567
 total energy-change (2. order) :-0.2369582E-03  (-0.2382835E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716121 magnetization      -0.0000134

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0502
  1.8515  0.6495  0.6495

  free energy =  -0.182336774844E+04  energy without entropy=  -0.182336774844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1490
    SETDIJ:  cpu time      1.0137: real time      1.0192
    EDDIAG:  cpu time      0.6385: real time      0.6442
  RMM-DIIS:  cpu time      2.3338: real time      2.3537
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2718: real time      4.3061

 eigenvalue-minimisations  :  2011
 total energy-change (2. order) :-0.5908383E-04  (-0.5735907E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716121 magnetization      -0.0000134

  free energy =  -0.182336780753E+04  energy without entropy=  -0.182336780753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000  -0.000
  170       -0.000   0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0497: real time      0.0500
    FORNL :  cpu time      1.7892: real time      1.8039
    FORCOR:  cpu time      1.1919: real time      1.1980
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780753 eV

  energy  without entropy=    -1823.36780753  energy(sigma->0) =    -1823.36780753
 
 d Force = 0.9383643E-06[ 0.818E-06, 0.106E-05]  d Energy = 0.4798247E-05-0.386E-05
 d Force = 0.4831534E-03[ 0.483E-03, 0.484E-03]  d Ewald  = 0.4831527E-03 0.669E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003768    0.001553
  FORCE total and by dimension    0.026897    0.003761
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.76E-06

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.969
    WAVPRE:  cpu time      0.4334: real time      0.4855
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135686.89 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6323: real time      0.6375
     LOOP+:  cpu time     31.6905: real time     32.0236


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      5.7083: real time      5.7549
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      7.0218: real time      7.0760

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2254040E-02  (-0.6563073E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6731932 magnetization      -0.0003295

  free energy =  -0.182336549440E+04  energy without entropy=  -0.182336549440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1687
    SETDIJ:  cpu time      1.0144: real time      1.0193
    EDDIAG:  cpu time      0.6457: real time      0.6517
  RMM-DIIS:  cpu time      3.0009: real time      3.0282
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1504: real time      0.1516
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1026: real time      5.1615

 eigenvalue-minimisations  :  3061
 total energy-change (2. order) :-0.1700077E-02  (-0.1702524E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717416 magnetization      -0.0002438

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.182336719448E+04  energy without entropy=  -0.182336719448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1619: real time      0.1631
    SETDIJ:  cpu time      2.4056: real time      2.4164
    EDDIAG:  cpu time      0.6448: real time      0.6502
  RMM-DIIS:  cpu time      2.9323: real time      2.9594
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4303: real time      6.4769

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5867979E-03  (-0.5734976E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711819 magnetization      -0.0001792

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1729
  1.7129  0.6330

  free energy =  -0.182336778128E+04  energy without entropy=  -0.182336778128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6357: real time      0.6411
  RMM-DIIS:  cpu time      2.3081: real time      2.3281
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2416: real time      4.2745

 eigenvalue-minimisations  :  2161
 total energy-change (2. order) :-0.2814734E-04  (-0.2995422E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711819 magnetization      -0.0001792

  free energy =  -0.182336780942E+04  energy without entropy=  -0.182336780942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1437
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7723: real time      1.7892
    FORCOR:  cpu time      1.1920: real time      1.1977
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780942 eV

  energy  without entropy=    -1823.36780942  energy(sigma->0) =    -1823.36780942
 
 d Force = 0.8420653E-06[ 0.728E-06, 0.956E-06]  d Energy = 0.1899090E-05-0.106E-05
 d Force = 0.4765080E-03[ 0.476E-03, 0.477E-03]  d Ewald  = 0.4765079E-03 0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003560    0.001553
  FORCE total and by dimension    0.026892    0.003552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.80E-06

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.017
    WAVPRE:  cpu time      0.4354: real time      0.4974
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135687.95 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6304: real time      0.6355
     LOOP+:  cpu time     28.3429: real time     28.6369


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1480
    SETDIJ:  cpu time      1.0173: real time      1.0223
     EDDAV:  cpu time      5.1264: real time      5.1711
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.1556: real time      0.1565
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4524: real time      6.5048

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.7569193E-02  (-0.2439157E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716216 magnetization      -0.0018408

  free energy =  -0.182336021208E+04  energy without entropy=  -0.182336021208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1860: real time      0.1874
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6479: real time      0.6533
  RMM-DIIS:  cpu time      2.8891: real time      2.9145
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0238: real time      5.0629

 eigenvalue-minimisations  :  2887
 total energy-change (2. order) :-0.6020891E-02  (-0.6021304E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712413 magnetization      -0.0009953

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5786
  0.5786

  free energy =  -0.182336623298E+04  energy without entropy=  -0.182336623298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1515
    SETDIJ:  cpu time      1.0137: real time      1.0185
    EDDIAG:  cpu time      0.6359: real time      0.6414
  RMM-DIIS:  cpu time      2.9322: real time      2.9620
    ORTHCH:  cpu time      0.1394: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1438: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0181: real time      5.0621

 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.1432265E-02  (-0.1337579E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708587 magnetization      -0.0002919

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182  0.6182

  free energy =  -0.182336766524E+04  energy without entropy=  -0.182336766524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0157: real time      1.0205
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      2.3148: real time      2.3344
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2518: real time      4.2841

 eigenvalue-minimisations  :  2010
 total energy-change (2. order) :-0.1200832E-03  (-0.1012866E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708587 magnetization      -0.0002919

  free energy =  -0.182336778532E+04  energy without entropy=  -0.182336778532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1435: real time      0.1444
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7180: real time      1.7323
    FORCOR:  cpu time      1.1916: real time      1.1976
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778532 eV

  energy  without entropy=    -1823.36778532  energy(sigma->0) =    -1823.36778532
 
 d Force = 0.7662566E-06[ 0.664E-06, 0.868E-06]  d Energy =-0.2410010E-04 0.249E-04
 d Force = 0.4644206E-03[ 0.464E-03, 0.465E-03]  d Ewald  = 0.4644208E-03-0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003291    0.001557
  FORCE total and by dimension    0.026969    0.003282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.83E-06

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.030
    WAVPRE:  cpu time      0.4282: real time      0.4775
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135688.83 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6950: real time      0.7005
     LOOP+:  cpu time     26.2946: real time     26.5640


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0179: real time      1.0228
     EDDAV:  cpu time      5.1153: real time      5.1589
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4321: real time      6.4831

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7715026E-02  (-0.1198382E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6723489 magnetization      -0.0002321

  free energy =  -0.182335995022E+04  energy without entropy=  -0.182335995022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0158: real time      1.0206
    EDDIAG:  cpu time      0.6534: real time      0.6589
  RMM-DIIS:  cpu time      3.1303: real time      3.1590
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2348: real time      5.2770

 eigenvalue-minimisations  :  3167
 total energy-change (2. order) :-0.5984018E-02  (-0.5984035E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716490 magnetization      -0.0001089

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5242
  0.5242

  free energy =  -0.182336593423E+04  energy without entropy=  -0.182336593423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0142: real time      1.0189
    EDDIAG:  cpu time      0.6368: real time      0.6422
  RMM-DIIS:  cpu time      3.2408: real time      3.2696
    ORTHCH:  cpu time      0.1424: real time      0.1439
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      5.3331: real time      5.3756

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.1687881E-02  (-0.1642049E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710697 magnetization      -0.0000240

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5757
  0.5757  0.5757

  free energy =  -0.182336762211E+04  energy without entropy=  -0.182336762211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1738: real time      0.1785
    SETDIJ:  cpu time      1.0197: real time      1.0347
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      2.5582: real time      2.5796
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5278: real time      4.5757

 eigenvalue-minimisations  :  2393
 total energy-change (2. order) :-0.1663433E-03  (-0.1600548E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710697 magnetization      -0.0000240

  free energy =  -0.182336778846E+04  energy without entropy=  -0.182336778846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1421
    FORLOC:  cpu time      0.0537: real time      0.0540
    FORNL :  cpu time      1.7275: real time      1.7414
    FORCOR:  cpu time      1.1929: real time      1.1993
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778846 eV

  energy  without entropy=    -1823.36778846  energy(sigma->0) =    -1823.36778846
 
 d Force = 0.7322394E-06[ 0.653E-06, 0.812E-06]  d Energy = 0.3133260E-05-0.240E-05
 d Force = 0.4465541E-03[ 0.446E-03, 0.447E-03]  d Ewald  = 0.4465543E-03-0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003136    0.001573
  FORCE total and by dimension    0.027237    0.003129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.030
    WAVPRE:  cpu time      0.4318: real time      0.4937
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135689.20 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6303: real time      0.6354
     LOOP+:  cpu time     27.0270: real time     27.3109


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0166: real time      1.0217
     EDDAV:  cpu time      7.3458: real time      7.4073
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      8.6597: real time      8.7286

 eigenvalue-minimisations  :  4860
 total energy-change (2. order) : 0.1267882E+01  (-0.7002022E+01)
 number of electron    1199.9999730 magnetization       0.0000000
 augmentation part      -31.6563407 magnetization       0.0157885

  free energy =  -0.182209973982E+04  energy without entropy=  -0.182209973982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0158: real time      1.0203
    EDDIAG:  cpu time      0.6516: real time      0.6570
  RMM-DIIS:  cpu time      3.3084: real time      3.3390
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4098: real time      5.4537

 eigenvalue-minimisations  :  3386
 total energy-change (2. order) :-0.8407728E+00  (-0.8409514E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6669852 magnetization       0.0038834

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4829
  0.4829

  free energy =  -0.182294051262E+04  energy without entropy=  -0.182294051262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1668: real time      0.1680
    SETDIJ:  cpu time      1.0144: real time      1.0190
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      3.4331: real time      3.4639
    ORTHCH:  cpu time      0.1360: real time      0.1371
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5424: real time      5.5866

 eigenvalue-minimisations  :  3505
 total energy-change (2. order) :-0.4164196E+00  (-0.4128775E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6731047 magnetization      -0.0030448

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4874
  0.4874  0.4874

  free energy =  -0.182335693223E+04  energy without entropy=  -0.182335693223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1728: real time      0.1740
    SETDIJ:  cpu time      1.0243: real time      1.0323
    EDDIAG:  cpu time      0.6390: real time      0.6443
  RMM-DIIS:  cpu time      3.0498: real time      3.0770
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1483: real time      0.1494
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1747: real time      5.2187

 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.7189953E-02  (-0.1533771E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710423 magnetization      -0.0017849

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5490
  0.6123  0.6123  0.4224

  free energy =  -0.182336412218E+04  energy without entropy=  -0.182336412218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0145: real time      1.0190
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      2.9800: real time      3.0486
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1495: real time      0.1506
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0703: real time      5.1523

 eigenvalue-minimisations  :  3065
 total energy-change (2. order) :-0.3228785E-02  (-0.3211173E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709196 magnetization      -0.0013040

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  0.7664  0.7664  0.4384  0.4384

  free energy =  -0.182336735096E+04  energy without entropy=  -0.182336735096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0178: real time      1.0226
    EDDIAG:  cpu time      0.6761: real time      0.6816
  RMM-DIIS:  cpu time      2.7151: real time      2.7393
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8423: real time      4.8800

 eigenvalue-minimisations  :  2713
 total energy-change (2. order) :-0.3466189E-03  (-0.3294630E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710414 magnetization      -0.0007759

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  0.9201  0.9201  0.5140  0.5140  0.4217

  free energy =  -0.182336769758E+04  energy without entropy=  -0.182336769758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      2.4719: real time      2.4935
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4124: real time      4.4463

 eigenvalue-minimisations  :  2402
 total energy-change (2. order) :-0.8262079E-04  (-0.7264757E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710414 magnetization      -0.0007759

  free energy =  -0.182336778020E+04  energy without entropy=  -0.182336778020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.689
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.450   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.002  -0.000  -0.002
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.6914: real time      1.7475
    FORCOR:  cpu time      1.1933: real time      1.1997
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778020 eV

  energy  without entropy=    -1823.36778020  energy(sigma->0) =    -1823.36778020
 
 d Force = 0.7128768E-06[ 0.617E-06, 0.809E-06]  d Energy =-0.8254967E-05 0.897E-05
 d Force = 0.4256582E-03[ 0.425E-03, 0.426E-03]  d Ewald  = 0.4256586E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003335    0.001688
  FORCE total and by dimension    0.029242    0.003320
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367780  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 2.059 BETA=-1.065
    WAVPRE:  cpu time      0.4391: real time      0.4813
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135689.33 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6304: real time      0.6354
     LOOP+:  cpu time     44.5782: real time     45.0613


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1502
    SETDIJ:  cpu time      1.0176: real time      1.0223
     EDDAV:  cpu time      8.7988: real time      8.9023
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     10.1127: real time     10.2234

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.7363467E-01  (-0.2613911E-02)
 number of electron    1199.9999728 magnetization       0.0000001
 augmentation part      -31.6716649 magnetization      -0.0011707

  free energy =  -0.182329406291E+04  energy without entropy=  -0.182329406291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1633: real time      0.2018
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.6477: real time      0.6532
  RMM-DIIS:  cpu time      3.3855: real time      3.4154
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4959: real time      5.5767

 eigenvalue-minimisations  :  3455
 total energy-change (2. order) :-0.5762640E-01  (-0.5762922E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6684863 magnetization      -0.0018195

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.182335168931E+04  energy without entropy=  -0.182335168931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0153: real time      1.0202
    EDDIAG:  cpu time      0.7104: real time      0.7164
  RMM-DIIS:  cpu time      3.6970: real time      3.7288
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.8535: real time      5.8997

 eigenvalue-minimisations  :  3781
 total energy-change (2. order) :-0.1421776E-01  (-0.1352130E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6671505 magnetization      -0.0013733

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305  0.7305

  free energy =  -0.182336590707E+04  energy without entropy=  -0.182336590707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6367: real time      0.6423
  RMM-DIIS:  cpu time      3.3707: real time      3.4008
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4546: real time      5.4985

 eigenvalue-minimisations  :  3482
 total energy-change (2. order) :-0.1620244E-02  (-0.1549640E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698018 magnetization      -0.0008042

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9653
  1.4805  0.7808  0.6347

  free energy =  -0.182336752731E+04  energy without entropy=  -0.182336752731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6400: real time      0.6456
  RMM-DIIS:  cpu time      2.8513: real time      2.8752
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1448: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9388: real time      4.9767

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2322037E-03  (-0.2254134E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723220 magnetization      -0.0003163

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9975
  1.8012  0.7924  0.7924  0.6040

  free energy =  -0.182336775951E+04  energy without entropy=  -0.182336775951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1796: real time      0.1809
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      2.7850: real time      2.8069
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7534: real time      4.7882

 eigenvalue-minimisations  :  2277
 total energy-change (2. order) :-0.4772549E-04  (-0.4518995E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723220 magnetization      -0.0003163

  free energy =  -0.182336780724E+04  energy without entropy=  -0.182336780724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1419
    FORLOC:  cpu time      0.0495: real time      0.0496
    FORNL :  cpu time      1.7109: real time      1.7320
    FORCOR:  cpu time      1.1910: real time      1.1970
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780724 eV

  energy  without entropy=    -1823.36780724  energy(sigma->0) =    -1823.36780724
 
 d Force = 0.7110970E-06[ 0.583E-06, 0.839E-06]  d Energy = 0.2703692E-04-0.263E-04
 d Force = 0.4002733E-03[ 0.400E-03, 0.401E-03]  d Ewald  = 0.4002732E-03 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003109    0.001622
  FORCE total and by dimension    0.028091    0.002712
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.679 BETA=-0.686
    WAVPRE:  cpu time      0.4396: real time      0.4939
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135689.33 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6348: real time      0.6400
     LOOP+:  cpu time     42.0991: real time     42.5631


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0185: real time      1.0236
     EDDAV:  cpu time      7.6612: real time      7.7369
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.9782: real time      9.0615

 eigenvalue-minimisations  :  4662
 total energy-change (2. order) : 0.5778272E-01  (-0.1113753E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6749518 magnetization       0.0019837

  free energy =  -0.182330997680E+04  energy without entropy=  -0.182330997680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0155: real time      1.0204
    EDDIAG:  cpu time      0.6484: real time      0.6540
  RMM-DIIS:  cpu time      3.3627: real time      3.3916
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4571: real time      5.4996

 eigenvalue-minimisations  :  3415
 total energy-change (2. order) :-0.4563728E-01  (-0.4565965E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6692591 magnetization       0.0037349

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6388
  0.6388

  free energy =  -0.182335561408E+04  energy without entropy=  -0.182335561408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      3.3296: real time      3.3586
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1482: real time      0.1493
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4185: real time      5.4615

 eigenvalue-minimisations  :  3403
 total energy-change (2. order) :-0.1073667E-01  (-0.1007823E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6678975 magnetization       0.0020931

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748  0.6748

  free energy =  -0.182336635076E+04  energy without entropy=  -0.182336635076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   4)  ---------------------------------------


    POTLOK:  cpu time      0.9411: real time      0.9475
    SETDIJ:  cpu time      1.3295: real time      1.3377
    EDDIAG:  cpu time      0.8984: real time      0.9087
  RMM-DIIS:  cpu time      2.9771: real time      3.0082
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.4315: real time      6.4895

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1296442E-02  (-0.1229550E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695791 magnetization       0.0011273

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8881
  1.1449  0.9116  0.6078

  free energy =  -0.182336764720E+04  energy without entropy=  -0.182336764720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6510: real time      0.6579
  RMM-DIIS:  cpu time      2.6509: real time      2.6738
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5992: real time      4.6364

 eigenvalue-minimisations  :  2635
 total energy-change (2. order) :-0.1441744E-03  (-0.1468390E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695791 magnetization       0.0011273

  free energy =  -0.182336779137E+04  energy without entropy=  -0.182336779137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0498: real time      0.0501
    FORNL :  cpu time      1.7176: real time      1.7317
    FORCOR:  cpu time      1.1922: real time      1.1982
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779137 eV

  energy  without entropy=    -1823.36779137  energy(sigma->0) =    -1823.36779137
 
 d Force = 0.6664641E-06[ 0.572E-06, 0.761E-06]  d Energy =-0.1586810E-04 0.165E-04
 d Force = 0.3693565E-03[ 0.369E-03, 0.370E-03]  d Ewald  = 0.3693556E-03 0.859E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003121    0.001648
  FORCE total and by dimension    0.028550    0.002803
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.92E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.031
    WAVPRE:  cpu time      0.4493: real time      0.5056
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135689.52 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6317: real time      0.6369
     LOOP+:  cpu time     36.3968: real time     36.7677


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1508
    SETDIJ:  cpu time      1.0170: real time      1.0220
     EDDAV:  cpu time      7.0598: real time      7.1195
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.3786: real time      8.4459

 eigenvalue-minimisations  :  4764
 total energy-change (2. order) : 0.3953617E-01  (-0.1857848E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6684131 magnetization      -0.0044504

  free energy =  -0.182332811102E+04  energy without entropy=  -0.182332811102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1506
    SETDIJ:  cpu time      1.0150: real time      1.0198
    EDDIAG:  cpu time      0.6489: real time      0.6545
  RMM-DIIS:  cpu time      3.2938: real time      3.3218
    ORTHCH:  cpu time      0.1406: real time      0.1422
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3953: real time      5.4374

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.3301584E-01  (-0.3301069E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702993 magnetization      -0.0005186

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  0.5631

  free energy =  -0.182336112687E+04  energy without entropy=  -0.182336112687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1831: real time      0.1844
    SETDIJ:  cpu time      1.0132: real time      1.0188
    EDDIAG:  cpu time      0.6970: real time      0.7025
  RMM-DIIS:  cpu time      3.3232: real time      3.3526
    ORTHCH:  cpu time      0.1399: real time      0.1409
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5039: real time      5.5477

 eigenvalue-minimisations  :  3337
 total energy-change (2. order) :-0.5758172E-02  (-0.5163219E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710294 magnetization       0.0005052

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5814
  0.5814  0.5814

  free energy =  -0.182336688504E+04  energy without entropy=  -0.182336688504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1449: real time      0.1462
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6505: real time      0.6560
  RMM-DIIS:  cpu time      2.6455: real time      2.6680
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.7400: real time      4.7763

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.7741722E-03  (-0.6979488E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712625 magnetization       0.0003628

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.8007  0.8007  0.5078

  free energy =  -0.182336765921E+04  energy without entropy=  -0.182336765921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0174: real time      1.0228
    EDDIAG:  cpu time      0.6347: real time      0.6403
  RMM-DIIS:  cpu time      2.5001: real time      2.5214
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.4372: real time      4.4717

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.1260675E-03  (-0.1191650E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712625 magnetization       0.0003628

  free energy =  -0.182336778528E+04  energy without entropy=  -0.182336778528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1412: real time      0.1420
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7227: real time      1.7366
    FORCOR:  cpu time      1.1931: real time      1.1990
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778528 eV

  energy  without entropy=    -1823.36778528  energy(sigma->0) =    -1823.36778528
 
 d Force = 0.7077086E-06[ 0.653E-06, 0.762E-06]  d Energy =-0.6093585E-05 0.680E-05
 d Force = 0.3347330E-03[ 0.334E-03, 0.335E-03]  d Ewald  = 0.3347342E-03-0.119E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003257    0.001671
  FORCE total and by dimension    0.028947    0.002862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
    WAVPRE:  cpu time     12.5892: real time     13.1024
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135689.39 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.8141: real time      0.8206
     LOOP+:  cpu time     46.2876: real time     47.0751


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1493
    SETDIJ:  cpu time      1.0209: real time      1.0261
     EDDAV:  cpu time      7.2480: real time      7.3083
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1512: real time      0.1520
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.5714: real time      8.6394

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.6303611E+00  (-0.5871601E+01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6293408 magnetization      -0.0422633

  free energy =  -0.182273729813E+04  energy without entropy=  -0.182273729813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1872
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.7610: real time      0.7670
  RMM-DIIS:  cpu time      3.3695: real time      3.4023
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5831: real time      5.6638

 eigenvalue-minimisations  :  3411
 total energy-change (2. order) :-0.4909683E+00  (-0.4910073E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6532626 magnetization      -0.0179666

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4817
  0.4817

  free energy =  -0.182322826640E+04  energy without entropy=  -0.182322826640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6360: real time      0.6415
  RMM-DIIS:  cpu time      3.5731: real time      3.6039
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6549: real time      5.6996

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.1270533E+00  (-0.1102347E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6667509 magnetization      -0.0044407

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5945
  0.5945  0.5945

  free energy =  -0.182335531966E+04  energy without entropy=  -0.182335531966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0153: real time      1.0204
    EDDIAG:  cpu time      0.6371: real time      0.6427
  RMM-DIIS:  cpu time      3.1982: real time      3.2258
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1437: real time      0.1445
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2823: real time      5.3239

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) :-0.1016865E-01  (-0.9103279E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696096 magnetization      -0.0013216

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  0.6914  0.6914  0.4527

  free energy =  -0.182336548831E+04  energy without entropy=  -0.182336548831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0144: real time      1.0196
    EDDIAG:  cpu time      0.6341: real time      0.6398
  RMM-DIIS:  cpu time      3.0642: real time      3.0908
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.1464: real time      5.1870

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1981867E-02  (-0.1915127E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705157 magnetization      -0.0004452

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6457
  0.8237  0.8237  0.4676  0.4676

  free energy =  -0.182336747018E+04  energy without entropy=  -0.182336747018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1703: real time      0.1719
    SETDIJ:  cpu time      1.0148: real time      1.0199
    EDDIAG:  cpu time      0.6378: real time      0.6434
  RMM-DIIS:  cpu time      2.6499: real time      2.6724
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7578: real time      4.7945

 eigenvalue-minimisations  :  2575
 total energy-change (2. order) :-0.2582284E-03  (-0.2360854E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707266 magnetization      -0.0003087

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  1.0123  1.0123  0.5368  0.5368  0.4455

  free energy =  -0.182336772841E+04  energy without entropy=  -0.182336772841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0142: real time      1.0198
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      2.4251: real time      2.4461
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3603: real time      4.3949

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.6352806E-04  (-0.5538394E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707266 magnetization      -0.0003087

  free energy =  -0.182336779194E+04  energy without entropy=  -0.182336779194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.001  -0.000   0.002
 
    CHARGE:  cpu time      0.1418: real time      0.1430
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7733: real time      1.7889
    FORCOR:  cpu time      1.1908: real time      1.1972
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779194 eV

  energy  without entropy=    -1823.36779194  energy(sigma->0) =    -1823.36779194
 
 d Force = 0.7861354E-06[ 0.717E-06, 0.855E-06]  d Energy = 0.6658527E-05-0.587E-05
 d Force = 0.2987836E-03[ 0.298E-03, 0.299E-03]  d Ewald  = 0.2987829E-03 0.764E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2166


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003241    0.001702
  FORCE total and by dimension    0.029482    0.002943
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.984
    WAVPRE:  cpu time      0.4276: real time      0.4858
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135689.53 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6325: real time      0.6378
     LOOP+:  cpu time     44.8956: real time     45.3573


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0167: real time      1.0217
     EDDAV:  cpu time      9.7286: real time      9.9330
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1474: real time      0.1484
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     11.0447: real time     11.2566

 eigenvalue-minimisations  :  6606
 total energy-change (2. order) : 0.2410493E+00  (-0.5341812E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6623863 magnetization       0.0009930

  free energy =  -0.182312667909E+04  energy without entropy=  -0.182312667909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0150: real time      1.0199
    EDDIAG:  cpu time      0.7039: real time      0.7097
  RMM-DIIS:  cpu time      3.5863: real time      3.6172
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7373: real time      5.7822

 eigenvalue-minimisations  :  3518
 total energy-change (2. order) :-0.1967664E+00  (-0.1967973E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6651207 magnetization      -0.0023468

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5492
  0.5492

  free energy =  -0.182332344549E+04  energy without entropy=  -0.182332344549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1468
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6462: real time      0.6518
  RMM-DIIS:  cpu time      3.6062: real time      3.6380
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6988: real time      5.7446

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.3728314E-01  (-0.3216913E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6652773 magnetization      -0.0017580

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060  0.6060

  free energy =  -0.182336072863E+04  energy without entropy=  -0.182336072863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6394: real time      0.6451
  RMM-DIIS:  cpu time      3.4569: real time      3.4868
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5441: real time      5.5878

 eigenvalue-minimisations  :  3481
 total energy-change (2. order) :-0.5965967E-02  (-0.5470877E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6677204 magnetization      -0.0011573

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  0.9008  0.9008  0.5549

  free energy =  -0.182336669460E+04  energy without entropy=  -0.182336669460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1615
    SETDIJ:  cpu time      1.0133: real time      1.0185
    EDDIAG:  cpu time      0.6349: real time      0.6404
  RMM-DIIS:  cpu time      3.1313: real time      3.1584
    ORTHCH:  cpu time      0.1374: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2202: real time      5.2665

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.9299661E-03  (-0.8939337E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709807 magnetization      -0.0007090

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8967
  1.1608  1.1608  0.7066  0.5587

  free energy =  -0.182336762457E+04  energy without entropy=  -0.182336762457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0157: real time      1.0208
    EDDIAG:  cpu time      0.6397: real time      0.6454
  RMM-DIIS:  cpu time      2.6230: real time      2.6457
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5630: real time      4.5989

 eigenvalue-minimisations  :  2605
 total energy-change (2. order) :-0.1545084E-03  (-0.1435315E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709807 magnetization      -0.0007090

  free energy =  -0.182336777907E+04  energy without entropy=  -0.182336777907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0517: real time      0.0521
    FORNL :  cpu time      1.6967: real time      1.7234
    FORCOR:  cpu time      1.1917: real time      1.1977
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777907 eV

  energy  without entropy=    -1823.36777907  energy(sigma->0) =    -1823.36777907
 
 d Force = 0.8495685E-06[ 0.765E-06, 0.935E-06]  d Energy =-0.1286183E-04 0.137E-04
 d Force = 0.2593246E-03[ 0.259E-03, 0.260E-03]  d Ewald  = 0.2593247E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003352    0.001729
  FORCE total and by dimension    0.029953    0.003177
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367779  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.99E-06

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.967
    WAVPRE:  cpu time      0.4804: real time      0.5361
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135689.59 KBytes
  max/ min on nodes  :       7004.30       4275.42

    ORTHCH:  cpu time      0.7026: real time      0.7084
     LOOP+:  cpu time     43.3954: real time     43.9379


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1690
    SETDIJ:  cpu time      1.0228: real time      1.0453
     EDDAV:  cpu time      7.5710: real time      7.6346
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.8989: real time      9.0016

 eigenvalue-minimisations  :  5190
 total energy-change (2. order) : 0.1121733E+00  (-0.1407655E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6672275 magnetization      -0.0113162

  free energy =  -0.182325545129E+04  energy without entropy=  -0.182325545129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1727: real time      0.1740
    SETDIJ:  cpu time      1.0147: real time      1.0199
    EDDIAG:  cpu time      0.6896: real time      0.6955
  RMM-DIIS:  cpu time      3.5349: real time      3.5685
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6979: real time      5.7458

 eigenvalue-minimisations  :  3575
 total energy-change (2. order) :-0.9108659E-01  (-0.9113852E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6671287 magnetization      -0.0043521

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6036
  0.6036

  free energy =  -0.182334653788E+04  energy without entropy=  -0.182334653788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6395: real time      0.6456
  RMM-DIIS:  cpu time      3.6514: real time      3.6827
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7377: real time      5.7833

 eigenvalue-minimisations  :  3753
 total energy-change (2. order) :-0.1815980E-01  (-0.1664231E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6680472 magnetization      -0.0010522

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064  0.7064

  free energy =  -0.182336469768E+04  energy without entropy=  -0.182336469768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0153: real time      1.0205
    EDDIAG:  cpu time      0.6394: real time      0.6449
  RMM-DIIS:  cpu time      3.4847: real time      3.5156
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5740: real time      5.6185

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.2614648E-02  (-0.2424507E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703639 magnetization      -0.0001889

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8958
  1.3006  0.7664  0.6205

  free energy =  -0.182336731232E+04  energy without entropy=  -0.182336731232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6395: real time      0.6449
  RMM-DIIS:  cpu time      3.0107: real time      3.0369
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0969: real time      5.1367

 eigenvalue-minimisations  :  2926
 total energy-change (2. order) :-0.4128781E-03  (-0.3989440E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718523 magnetization       0.0000443

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0055
  1.8590  0.7890  0.7890  0.5850

  free energy =  -0.182336772520E+04  energy without entropy=  -0.182336772520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6393: real time      0.6446
  RMM-DIIS:  cpu time      2.4740: real time      2.4951
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4127: real time      4.4466

 eigenvalue-minimisations  :  2397
 total energy-change (2. order) :-0.7695311E-04  (-0.7477190E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718523 magnetization       0.0000443

  free energy =  -0.182336780215E+04  energy without entropy=  -0.182336780215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7173: real time      1.7316
    FORCOR:  cpu time      1.1909: real time      1.1972
    FORHAR:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780215 eV

  energy  without entropy=    -1823.36780215  energy(sigma->0) =    -1823.36780215
 
 d Force = 0.9209306E-06[ 0.851E-06, 0.991E-06]  d Energy = 0.2307950E-04-0.222E-04
 d Force = 0.2157395E-03[ 0.215E-03, 0.216E-03]  d Ewald  = 0.2157398E-03-0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2179


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003563    0.001748
  FORCE total and by dimension    0.030268    0.003471
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
    WAVPRE:  cpu time      0.4304: real time      0.5070
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135689.92 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6539: real time      0.6592
     LOOP+:  cpu time     40.9248: real time     41.4345


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1562
    SETDIJ:  cpu time      1.0228: real time      1.0280
     EDDAV:  cpu time      4.9089: real time      4.9517
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.2377: real time      6.2885

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.7949587E-02  (-0.2366632E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6732955 magnetization       0.0014475

  free energy =  -0.182335977561E+04  energy without entropy=  -0.182335977561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1531
    SETDIJ:  cpu time      1.0163: real time      1.0210
    EDDIAG:  cpu time      0.6423: real time      0.6481
  RMM-DIIS:  cpu time      3.2041: real time      3.2329
    ORTHCH:  cpu time      0.1422: real time      0.1435
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3005: real time      5.3482

 eigenvalue-minimisations  :  3268
 total energy-change (2. order) :-0.6359237E-02  (-0.6356075E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705174 magnetization       0.0015291

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.182336613485E+04  energy without entropy=  -0.182336613485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0157: real time      1.0203
    EDDIAG:  cpu time      0.6363: real time      0.6421
  RMM-DIIS:  cpu time      3.1973: real time      3.2272
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2818: real time      5.3253

 eigenvalue-minimisations  :  3215
 total energy-change (2. order) :-0.1489836E-02  (-0.1437100E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700026 magnetization       0.0007542

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735  0.6735

  free energy =  -0.182336762469E+04  energy without entropy=  -0.182336762469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1487
    SETDIJ:  cpu time      1.0143: real time      1.0191
    EDDIAG:  cpu time      0.7407: real time      0.7466
  RMM-DIIS:  cpu time      2.5019: real time      2.5243
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5419: real time      4.5774

 eigenvalue-minimisations  :  2406
 total energy-change (2. order) :-0.1520781E-03  (-0.1443452E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700026 magnetization       0.0007542

  free energy =  -0.182336777676E+04  energy without entropy=  -0.182336777676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1439: real time      0.1449
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      1.7241: real time      1.7370
    FORCOR:  cpu time      1.1914: real time      1.1971
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777676 eV

  energy  without entropy=    -1823.36777676  energy(sigma->0) =    -1823.36777676
 
 d Force = 0.1033275E-05[ 0.985E-06, 0.108E-05]  d Energy =-0.2538964E-04 0.264E-04
 d Force = 0.1713283E-03[ 0.171E-03, 0.172E-03]  d Ewald  = 0.1713279E-03 0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2101: real time      1.2165


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003720    0.001772
  FORCE total and by dimension    0.030686    0.003544
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367777  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
    WAVPRE:  cpu time      0.4367: real time      0.4956
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135689.83 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6282: real time      0.6337
     LOOP+:  cpu time     26.8583: real time     27.1416


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0188: real time      1.0235
     EDDAV:  cpu time      7.2641: real time      7.3291
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.5838: real time      8.6560

 eigenvalue-minimisations  :  4812
 total energy-change (2. order) : 0.9449328E+00  (-0.6025699E+01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6658513 magnetization       0.0077673

  free energy =  -0.182242269192E+04  energy without entropy=  -0.182242269192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1812: real time      0.1824
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6477: real time      0.6536
  RMM-DIIS:  cpu time      3.2974: real time      3.3273
    ORTHCH:  cpu time      0.1403: real time      0.1416
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1506: real time      0.1515
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4360: real time      5.4804

 eigenvalue-minimisations  :  3388
 total energy-change (2. order) :-0.6058487E+00  (-0.6060090E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6686316 magnetization       0.0027832

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4834
  0.4834

  free energy =  -0.182302854061E+04  energy without entropy=  -0.182302854061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6386: real time      0.6445
  RMM-DIIS:  cpu time      3.6956: real time      3.7327
    ORTHCH:  cpu time      0.1369: real time      0.1387
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.1435: real time      0.1446
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7815: real time      5.8336

 eigenvalue-minimisations  :  3807
 total energy-change (2. order) :-0.3359838E+00  (-0.3359826E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6725145 magnetization      -0.0024052

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4806
  0.4806  0.4806

  free energy =  -0.182336452444E+04  energy without entropy=  -0.182336452444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0168: real time      1.0216
    EDDIAG:  cpu time      0.8175: real time      0.8616
  RMM-DIIS:  cpu time      3.1947: real time      3.2226
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4617: real time      5.5419

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1395505E-03  (-0.1033167E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705102 magnetization      -0.0011468

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5329
  0.5922  0.5922  0.4142

  free energy =  -0.182336466399E+04  energy without entropy=  -0.182336466399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0145: real time      1.0191
    EDDIAG:  cpu time      0.6429: real time      0.6484
  RMM-DIIS:  cpu time      3.1792: real time      3.2088
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1434: real time      0.1443
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2697: real time      5.3126

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2798892E-02  (-0.2779185E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706869 magnetization      -0.0009105

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5902
  0.7491  0.7491  0.4313  0.4313

  free energy =  -0.182336746289E+04  energy without entropy=  -0.182336746289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.7335: real time      0.7391
  RMM-DIIS:  cpu time      2.7573: real time      2.7810
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.9392: real time      4.9763

 eigenvalue-minimisations  :  2693
 total energy-change (2. order) :-0.2566130E-03  (-0.2416079E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708221 magnetization      -0.0004249

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.9026  0.9026  0.5060  0.5060  0.4122

  free energy =  -0.182336771950E+04  energy without entropy=  -0.182336771950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1470
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      2.4387: real time      2.4625
    ORTHCH:  cpu time      0.1377: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3722: real time      4.4086

 eigenvalue-minimisations  :  2363
 total energy-change (2. order) :-0.7449368E-04  (-0.6576027E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708221 magnetization      -0.0004249

  free energy =  -0.182336779399E+04  energy without entropy=  -0.182336779399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.450   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.450   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.450   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001  -0.001  -0.000  -0.002
 
    CHARGE:  cpu time      0.1410: real time      0.1419
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7088: real time      1.7225
    FORCOR:  cpu time      1.1941: real time      1.2000
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779399 eV

  energy  without entropy=    -1823.36779399  energy(sigma->0) =    -1823.36779399
 
 d Force = 0.1137486E-05[ 0.105E-05, 0.122E-05]  d Energy = 0.1722736E-04-0.161E-04
 d Force = 0.1254603E-03[ 0.125E-03, 0.126E-03]  d Ewald  = 0.1254607E-03-0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003754    0.001846
  FORCE total and by dimension    0.031974    0.003498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 2.032 BETA=-1.039
    WAVPRE:  cpu time      0.4405: real time      0.4828
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135689.84 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6284: real time      0.6334
     LOOP+:  cpu time     45.3496: real time     45.8124


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0176: real time      1.0227
     EDDAV:  cpu time      9.5768: real time      9.6572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time     10.8942: real time     10.9823

 eigenvalue-minimisations  :  6690
 total energy-change (2. order) : 0.5138713E+00  (-0.2982009E+01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6495612 magnetization       0.0153857

  free energy =  -0.182285384816E+04  energy without entropy=  -0.182285384816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6519: real time      0.6601
  RMM-DIIS:  cpu time      3.3235: real time      3.3523
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1495: real time      0.1504
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4264: real time      5.4718

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.4042696E+00  (-0.4043257E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6593717 magnetization       0.0076960

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5216
  0.5216

  free energy =  -0.182325811773E+04  energy without entropy=  -0.182325811773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1782: real time      0.1794
    SETDIJ:  cpu time      1.0328: real time      1.0403
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      3.6059: real time      3.6367
    ORTHCH:  cpu time      0.1281: real time      0.1439
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7328: real time      5.7946

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.9724566E-01  (-0.8834507E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6654377 magnetization       0.0026508

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5433
  0.5433  0.5433

  free energy =  -0.182335536339E+04  energy without entropy=  -0.182335536339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0124: real time      1.0192
    EDDIAG:  cpu time      0.6392: real time      0.6450
  RMM-DIIS:  cpu time      3.5276: real time      3.5594
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6105: real time      5.6582

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.1028801E-01  (-0.9282653E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6673299 magnetization       0.0012470

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.7417  0.7417  0.4786

  free energy =  -0.182336565140E+04  energy without entropy=  -0.182336565140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1771: real time      0.1784
    SETDIJ:  cpu time      1.0113: real time      1.0199
    EDDIAG:  cpu time      0.6637: real time      0.6695
  RMM-DIIS:  cpu time      4.3780: real time      4.4146
    ORTHCH:  cpu time      0.1570: real time      0.1581
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1685: real time      0.1695
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5593: real time      6.6138

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.1844909E-02  (-0.1780659E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694110 magnetization       0.0002777

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  1.0500  1.0500  0.5464  0.5464

  free energy =  -0.182336749631E+04  energy without entropy=  -0.182336749631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1501
    SETDIJ:  cpu time      1.0211: real time      1.0289
    EDDIAG:  cpu time      0.7780: real time      0.7841
  RMM-DIIS:  cpu time      2.7503: real time      2.7744
    ORTHCH:  cpu time      0.1460: real time      0.1473
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9938: real time      5.0351

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.2477669E-03  (-0.2281412E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706456 magnetization       0.0001108

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8817
  1.2265  1.2265  0.7212  0.7212  0.5135

  free energy =  -0.182336774408E+04  energy without entropy=  -0.182336774408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0141: real time      1.0194
    EDDIAG:  cpu time      0.6442: real time      0.6501
  RMM-DIIS:  cpu time      2.4659: real time      2.4873
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4096: real time      4.4444

 eigenvalue-minimisations  :  2402
 total energy-change (2. order) :-0.6459840E-04  (-0.5909293E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706456 magnetization       0.0001108

  free energy =  -0.182336780868E+04  energy without entropy=  -0.182336780868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7125: real time      1.7259
    FORCOR:  cpu time      1.1911: real time      1.1973
    FORHAR:  cpu time      0.0756: real time      0.0759
    MIXING:  cpu time      0.0073: real time      0.0073
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780868 eV

  energy  without entropy=    -1823.36780868  energy(sigma->0) =    -1823.36780868
 
 d Force = 0.1272291E-05[ 0.121E-05, 0.134E-05]  d Energy = 0.1468387E-04-0.134E-04
 d Force = 0.7706165E-04[ 0.765E-04, 0.776E-04]  d Ewald  = 0.7706128E-04 0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2552: real time      1.2620


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003901    0.001787
  FORCE total and by dimension    0.030951    0.003829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.801 BETA=-0.800
    WAVPRE:  cpu time      0.4376: real time      0.4825
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135689.87 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6286: real time      0.6338
     LOOP+:  cpu time     49.1796: real time     49.6580


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1506
    SETDIJ:  cpu time      1.0175: real time      1.0225
     EDDAV:  cpu time      7.4340: real time      7.4956
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.7513: real time      8.8204

 eigenvalue-minimisations  :  5100
 total energy-change (2. order) : 0.1077716E+01  (-0.7866722E+01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6306150 magnetization       0.0496100

  free energy =  -0.182229002850E+04  energy without entropy=  -0.182229002850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1665
    SETDIJ:  cpu time      1.0158: real time      1.0206
    EDDIAG:  cpu time      0.6457: real time      0.6511
  RMM-DIIS:  cpu time      3.3521: real time      3.3813
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4493: real time      5.5094

 eigenvalue-minimisations  :  3451
 total energy-change (2. order) :-0.7933746E+00  (-0.7934367E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6573216 magnetization       0.0260919

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5010
  0.5010

  free energy =  -0.182308340311E+04  energy without entropy=  -0.182308340311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1554: real time      0.1581
    SETDIJ:  cpu time      1.0215: real time      1.0269
    EDDIAG:  cpu time      0.7371: real time      0.7432
  RMM-DIIS:  cpu time      3.7201: real time      3.7532
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1434: real time      0.1444
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9192: real time      5.9687

 eigenvalue-minimisations  :  3836
 total energy-change (2. order) :-0.2636727E+00  (-0.2522038E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6734341 magnetization       0.0075773

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5067
  0.5067  0.5067

  free energy =  -0.182334707585E+04  energy without entropy=  -0.182334707585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0149: real time      1.0194
    EDDIAG:  cpu time      0.6333: real time      0.6389
  RMM-DIIS:  cpu time      3.4087: real time      3.4388
    ORTHCH:  cpu time      0.1362: real time      0.1372
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      5.4920: real time      5.5354

 eigenvalue-minimisations  :  3505
 total energy-change (2. order) :-0.1666388E-01  (-0.1657911E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6734408 magnetization       0.0040875

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6723  0.6723  0.4562

  free energy =  -0.182336373973E+04  energy without entropy=  -0.182336373973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0155: real time      1.0202
    EDDIAG:  cpu time      0.7978: real time      0.8068
  RMM-DIIS:  cpu time      3.2516: real time      3.2803
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4977: real time      5.5432

 eigenvalue-minimisations  :  3316
 total energy-change (2. order) :-0.3538168E-02  (-0.3406758E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6725085 magnetization       0.0024899

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  0.8995  0.8995  0.4971  0.4971

  free energy =  -0.182336727790E+04  energy without entropy=  -0.182336727790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0150: real time      1.0197
    EDDIAG:  cpu time      0.6345: real time      0.6398
  RMM-DIIS:  cpu time      2.7565: real time      2.7813
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.8395: real time      4.8775

 eigenvalue-minimisations  :  2762
 total energy-change (2. order) :-0.4079819E-03  (-0.3689408E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6721167 magnetization       0.0017763

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  1.1726  1.1726  0.6197  0.6197  0.4886

  free energy =  -0.182336768588E+04  energy without entropy=  -0.182336768588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1511
    SETDIJ:  cpu time      1.0153: real time      1.0202
    EDDIAG:  cpu time      0.6393: real time      0.6449
  RMM-DIIS:  cpu time      2.5156: real time      2.5375
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4570: real time      4.4921

 eigenvalue-minimisations  :  2502
 total energy-change (2. order) :-0.1074855E-03  (-0.9663338E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6721167 magnetization       0.0017763

  free energy =  -0.182336779337E+04  energy without entropy=  -0.182336779337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.450   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7112: real time      1.7243
    FORCOR:  cpu time      1.1939: real time      1.1994
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779337 eV

  energy  without entropy=    -1823.36779337  energy(sigma->0) =    -1823.36779337
 
 d Force = 0.1371965E-05[ 0.130E-05, 0.145E-05]  d Energy =-0.1530959E-04 0.167E-04
 d Force = 0.2902234E-04[ 0.284E-04, 0.296E-04]  d Ewald  = 0.2902267E-04-0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003948    0.001805
  FORCE total and by dimension    0.031262    0.003909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.949
    WAVPRE:  cpu time      0.4991: real time      0.5537
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135691.45 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6610: real time      0.6659
     LOOP+:  cpu time     46.0130: real time     46.4616


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1513: real time      0.1529
    SETDIJ:  cpu time      1.0206: real time      1.0253
     EDDAV:  cpu time      7.2273: real time      7.2871
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.5492: real time      8.6162

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.2381676E+00  (-0.1672153E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6462028 magnetization       0.0308149

  free energy =  -0.182312951828E+04  energy without entropy=  -0.182312951828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0148: real time      1.0210
    EDDIAG:  cpu time      0.6495: real time      0.6550
  RMM-DIIS:  cpu time      3.4836: real time      3.5145
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5792: real time      5.6249

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) :-0.1885347E+00  (-0.1885537E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6617902 magnetization       0.0134513

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5301
  0.5301

  free energy =  -0.182331805294E+04  energy without entropy=  -0.182331805294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0155: real time      1.0203
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      3.6543: real time      3.6878
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7413: real time      5.7883

 eigenvalue-minimisations  :  3738
 total energy-change (2. order) :-0.4474961E-01  (-0.3977773E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708042 magnetization       0.0034109

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5218
  0.5218  0.5218

  free energy =  -0.182336280255E+04  energy without entropy=  -0.182336280255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0153: real time      1.0199
    EDDIAG:  cpu time      0.6413: real time      0.6466
  RMM-DIIS:  cpu time      3.3548: real time      3.3844
    ORTHCH:  cpu time      0.1363: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4424: real time      5.4858

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.4076511E-02  (-0.3338606E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710419 magnetization       0.0019898

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  0.6927  0.6927  0.4597

  free energy =  -0.182336687906E+04  energy without entropy=  -0.182336687906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1599: real time      0.1643
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6356: real time      0.6411
  RMM-DIIS:  cpu time      2.9705: real time      2.9977
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0658: real time      5.1100

 eigenvalue-minimisations  :  2933
 total energy-change (2. order) :-0.7634846E-03  (-0.7031970E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710978 magnetization       0.0012742

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7091
  0.9126  0.9126  0.5056  0.5056

  free energy =  -0.182336764254E+04  energy without entropy=  -0.182336764254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6412: real time      0.6467
  RMM-DIIS:  cpu time      2.5018: real time      2.5233
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4406: real time      4.4749

 eigenvalue-minimisations  :  2423
 total energy-change (2. order) :-0.1397525E-03  (-0.1242801E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710978 magnetization       0.0012742

  free energy =  -0.182336778230E+04  energy without entropy=  -0.182336778230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001   0.000   0.000  -0.001
 
    CHARGE:  cpu time      0.1416: real time      0.1424
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7212: real time      1.7357
    FORCOR:  cpu time      1.1927: real time      1.1987
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778230 eV

  energy  without entropy=    -1823.36778230  energy(sigma->0) =    -1823.36778230
 
 d Force = 0.1493549E-05[ 0.144E-05, 0.154E-05]  d Energy =-0.1107097E-04 0.126E-04
 d Force =-0.1633170E-04[-0.169E-04,-0.157E-04]  d Ewald  =-0.1633183E-04 0.131E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004090    0.001810
  FORCE total and by dimension    0.031344    0.004005
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.904 BETA=-0.905
    WAVPRE:  cpu time      0.4470: real time      0.4914
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135692.88 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6488: real time      0.6539
     LOOP+:  cpu time     40.3425: real time     40.7129


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0379: real time      1.0433
     EDDAV:  cpu time      7.1763: real time      7.2367
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      8.5135: real time      8.5819

 eigenvalue-minimisations  :  4884
 total energy-change (2. order) : 0.1116966E+00  (-0.6043859E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6538745 magnetization       0.0219016

  free energy =  -0.182325594591E+04  energy without entropy=  -0.182325594591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0149: real time      1.0201
    EDDIAG:  cpu time      0.6597: real time      0.6652
  RMM-DIIS:  cpu time      3.7650: real time      3.7960
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.8718: real time      5.9167

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.8757337E-01  (-0.8758736E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6653510 magnetization       0.0093407

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5257
  0.5257

  free energy =  -0.182334351928E+04  energy without entropy=  -0.182334351928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1753: real time      0.1766
    SETDIJ:  cpu time      1.0148: real time      1.0198
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      3.7485: real time      3.7818
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8633: real time      5.9104

 eigenvalue-minimisations  :  3722
 total energy-change (2. order) :-0.2147920E-01  (-0.1948167E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714230 magnetization       0.0023072

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5380
  0.5380  0.5380

  free energy =  -0.182336499848E+04  energy without entropy=  -0.182336499848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0153: real time      1.0203
    EDDIAG:  cpu time      0.6410: real time      0.6465
  RMM-DIIS:  cpu time      3.2229: real time      3.2509
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3131: real time      5.3549

 eigenvalue-minimisations  :  3266
 total energy-change (2. order) :-0.2301531E-02  (-0.2002643E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715355 magnetization       0.0012443

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  0.7426  0.7426  0.4892

  free energy =  -0.182336730001E+04  energy without entropy=  -0.182336730001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0146: real time      1.0196
    EDDIAG:  cpu time      0.6387: real time      0.6443
  RMM-DIIS:  cpu time      2.7855: real time      2.8234
    ORTHCH:  cpu time      0.1552: real time      0.1860
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1721: real time      0.1732
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9177: real time      4.9995

 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.4151933E-03  (-0.3809098E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715550 magnetization       0.0007708

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  0.9972  0.9972  0.5376  0.5376

  free energy =  -0.182336771521E+04  energy without entropy=  -0.182336771521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.6390: real time      0.6448
  RMM-DIIS:  cpu time      2.4032: real time      2.4238
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3417: real time      4.3752

 eigenvalue-minimisations  :  2326
 total energy-change (2. order) :-0.8726555E-04  (-0.7750322E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715550 magnetization       0.0007708

  free energy =  -0.182336780247E+04  energy without entropy=  -0.182336780247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7112: real time      1.7247
    FORCOR:  cpu time      1.1918: real time      1.1977
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780247 eV

  energy  without entropy=    -1823.36780247  energy(sigma->0) =    -1823.36780247
 
 d Force = 0.1614923E-05[ 0.154E-05, 0.169E-05]  d Energy = 0.2017837E-04-0.186E-04
 d Force =-0.6303105E-04[-0.636E-04,-0.624E-04]  d Ewald  =-0.6303063E-04-0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004092    0.001776
  FORCE total and by dimension    0.030755    0.004033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.873 BETA=-0.874
    WAVPRE:  cpu time      0.4472: real time      0.5046
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135693.55 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6291: real time      0.6342
     LOOP+:  cpu time     40.3138: real time     40.7391


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1499
    SETDIJ:  cpu time      1.0175: real time      1.0228
     EDDAV:  cpu time      8.9050: real time      8.9869
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1523: real time      0.1532
    MIXING:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time     10.2283: real time     10.3180

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.6299945E-01  (-0.1435536E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6675309 magnetization       0.0015778

  free energy =  -0.182330471576E+04  energy without entropy=  -0.182330471576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1515: real time      0.1763
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6489: real time      0.6544
  RMM-DIIS:  cpu time      3.4016: real time      3.4312
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5018: real time      5.5684

 eigenvalue-minimisations  :  3477
 total energy-change (2. order) :-0.4974432E-01  (-0.4976069E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6686604 magnetization       0.0009339

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5282
  0.5282

  free energy =  -0.182335446008E+04  energy without entropy=  -0.182335446008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0141: real time      1.0189
    EDDIAG:  cpu time      0.6380: real time      0.6436
  RMM-DIIS:  cpu time      3.6926: real time      3.7362
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7786: real time      5.8358

 eigenvalue-minimisations  :  3743
 total energy-change (2. order) :-0.1163572E-01  (-0.1080939E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6690932 magnetization       0.0000638

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5444
  0.5444  0.5444

  free energy =  -0.182336609581E+04  energy without entropy=  -0.182336609581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6336: real time      0.6391
  RMM-DIIS:  cpu time      3.1851: real time      3.2127
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2653: real time      5.3061

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.1421403E-02  (-0.1297794E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697910 magnetization       0.0000499

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.7116  0.7116  0.4653

  free energy =  -0.182336751721E+04  energy without entropy=  -0.182336751721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0146: real time      1.0193
    EDDIAG:  cpu time      0.6388: real time      0.6445
  RMM-DIIS:  cpu time      2.6809: real time      2.7047
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1488: real time      0.1501
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7703: real time      4.8081

 eigenvalue-minimisations  :  2663
 total energy-change (2. order) :-0.2555691E-03  (-0.2456650E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705194 magnetization       0.0001724

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7462
  0.9725  0.9725  0.5199  0.5199

  free energy =  -0.182336777278E+04  energy without entropy=  -0.182336777278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.6358: real time      0.6414
  RMM-DIIS:  cpu time      2.3300: real time      2.3501
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2665: real time      4.2991

 eigenvalue-minimisations  :  2215
 total energy-change (2. order) :-0.4880243E-04  (-0.4659419E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705194 magnetization       0.0001724

  free energy =  -0.182336782158E+04  energy without entropy=  -0.182336782158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7677: real time      1.7815
    FORCOR:  cpu time      1.1873: real time      1.1998
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782158 eV

  energy  without entropy=    -1823.36782158  energy(sigma->0) =    -1823.36782158
 
 d Force = 0.1681879E-05[ 0.160E-05, 0.176E-05]  d Energy = 0.1910560E-04-0.174E-04
 d Force =-0.1078969E-03[-0.109E-03,-0.107E-03]  d Ewald  =-0.1078970E-03 0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2121


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004117    0.001744
  FORCE total and by dimension    0.030206    0.004057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.907 BETA=-0.908
    WAVPRE:  cpu time     12.5600: real time     13.1060
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135693.20 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6320: real time      0.6370
     LOOP+:  cpu time     53.5079: real time     54.4309


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0182: real time      1.0228
     EDDAV:  cpu time      5.4463: real time      5.4942
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      6.7625: real time      6.8173

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) : 0.1017885E-01  (-0.9828606E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6722363 magnetization       0.0002270

  free energy =  -0.182335759392E+04  energy without entropy=  -0.182335759392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0150: real time      1.0197
    EDDIAG:  cpu time      0.6434: real time      0.6490
  RMM-DIIS:  cpu time      3.3796: real time      3.4086
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4724: real time      5.5149

 eigenvalue-minimisations  :  3467
 total energy-change (2. order) :-0.8415892E-02  (-0.8417938E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705395 magnetization      -0.0002454

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.5612

  free energy =  -0.182336600981E+04  energy without entropy=  -0.182336600981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0149: real time      1.0194
    EDDIAG:  cpu time      0.7745: real time      0.7804
  RMM-DIIS:  cpu time      3.3697: real time      3.3993
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5917: real time      5.6347

 eigenvalue-minimisations  :  3411
 total energy-change (2. order) :-0.1595775E-02  (-0.1478388E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703705 magnetization      -0.0001153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5540
  0.5540  0.5540

  free energy =  -0.182336760559E+04  energy without entropy=  -0.182336760559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1731
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6349: real time      0.6405
  RMM-DIIS:  cpu time      2.6247: real time      2.6479
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5580: real time      4.6187

 eigenvalue-minimisations  :  2548
 total energy-change (2. order) :-0.1835116E-03  (-0.1620323E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703705 magnetization      -0.0001153

  free energy =  -0.182336778910E+04  energy without entropy=  -0.182336778910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1419
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7115: real time      1.7249
    FORCOR:  cpu time      1.2095: real time      1.2217
    FORHAR:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778910 eV

  energy  without entropy=    -1823.36778910  energy(sigma->0) =    -1823.36778910
 
 d Force = 0.1721791E-05[ 0.164E-05, 0.181E-05]  d Energy =-0.3247942E-04 0.342E-04
 d Force =-0.1508776E-03[-0.152E-03,-0.150E-03]  d Ewald  =-0.1508784E-03 0.749E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2114: real time      1.2187


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004265    0.001728
  FORCE total and by dimension    0.029923    0.004192
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.946
    WAVPRE:  cpu time      0.4368: real time      0.4966
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135692.48 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6304: real time      0.6355
     LOOP+:  cpu time     27.8896: real time     28.1964


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0176: real time      1.0227
     EDDAV:  cpu time      5.0379: real time      5.0795
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3534: real time      6.4026

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) : 0.1333955E-01  (-0.4846403E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711264 magnetization      -0.0000105

  free energy =  -0.182335426604E+04  energy without entropy=  -0.182335426604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0138: real time      1.0191
    EDDIAG:  cpu time      0.6531: real time      0.6590
  RMM-DIIS:  cpu time      3.1357: real time      3.1636
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1476: real time      0.1486
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2391: real time      5.2815

 eigenvalue-minimisations  :  3225
 total energy-change (2. order) :-0.1045753E-01  (-0.1045636E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706076 magnetization      -0.0009565

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5235
  0.5235

  free energy =  -0.182336472357E+04  energy without entropy=  -0.182336472357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0140: real time      1.0193
    EDDIAG:  cpu time      0.6365: real time      0.6420
  RMM-DIIS:  cpu time      3.3050: real time      3.3333
    ORTHCH:  cpu time      0.1381: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3899: real time      5.4322

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.2755626E-02  (-0.2646401E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701306 magnetization      -0.0005874

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5373
  0.5373  0.5373

  free energy =  -0.182336747919E+04  energy without entropy=  -0.182336747919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1763: real time      0.1776
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      0.6376: real time      0.6432
  RMM-DIIS:  cpu time      2.6629: real time      2.6855
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1474: real time      0.1500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7789: real time      4.8169

 eigenvalue-minimisations  :  2546
 total energy-change (2. order) :-0.2868458E-03  (-0.2699737E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706094 magnetization      -0.0004021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.7397  0.7397  0.4914

  free energy =  -0.182336776604E+04  energy without entropy=  -0.182336776604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0136: real time      1.0193
    EDDIAG:  cpu time      0.6350: real time      0.6404
  RMM-DIIS:  cpu time      2.3528: real time      2.3725
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2858: real time      4.3188

 eigenvalue-minimisations  :  2137
 total energy-change (2. order) :-0.5680291E-04  (-0.5560070E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706094 magnetization      -0.0004021

  free energy =  -0.182336782284E+04  energy without entropy=  -0.182336782284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7868: real time      1.8008
    FORCOR:  cpu time      1.1891: real time      1.1986
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782284 eV

  energy  without entropy=    -1823.36782284  energy(sigma->0) =    -1823.36782284
 
 d Force = 0.1759034E-05[ 0.169E-05, 0.183E-05]  d Energy = 0.3374318E-04-0.320E-04
 d Force =-0.1925756E-03[-0.193E-03,-0.192E-03]  d Ewald  =-0.1925748E-03-0.793E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2087: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004368    0.001700
  FORCE total and by dimension    0.029441    0.004297
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.951
    WAVPRE:  cpu time      0.4357: real time      0.4881
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135691.70 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6290: real time      0.6339
     LOOP+:  cpu time     31.6041: real time     31.9099


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1509
    SETDIJ:  cpu time      1.0167: real time      1.0221
     EDDAV:  cpu time      5.0622: real time      5.1041
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1471: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3799: real time      6.4295

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.6373645E-02  (-0.2575148E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6731032 magnetization      -0.0008760

  free energy =  -0.182336139240E+04  energy without entropy=  -0.182336139240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0084: real time      1.0200
    EDDIAG:  cpu time      0.6510: real time      0.6566
  RMM-DIIS:  cpu time      3.0370: real time      3.0628
    ORTHCH:  cpu time      0.1390: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1306: real time      5.1774

 eigenvalue-minimisations  :  3105
 total energy-change (2. order) :-0.4662719E-02  (-0.4662344E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718661 magnetization      -0.0008513

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5824
  0.5824

  free energy =  -0.182336605511E+04  energy without entropy=  -0.182336605511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.7691: real time      0.7752
  RMM-DIIS:  cpu time      3.2908: real time      3.3263
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5056: real time      5.5554

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1634392E-02  (-0.1597669E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707827 magnetization      -0.0003576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5537
  0.5537  0.5537

  free energy =  -0.182336768951E+04  energy without entropy=  -0.182336768951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6493: real time      0.6548
  RMM-DIIS:  cpu time      2.4394: real time      2.4605
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3886: real time      4.4226

 eigenvalue-minimisations  :  2294
 total energy-change (2. order) :-0.1142272E-03  (-0.1098756E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707827 magnetization      -0.0003576

  free energy =  -0.182336780373E+04  energy without entropy=  -0.182336780373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7170: real time      1.7315
    FORCOR:  cpu time      1.2036: real time      1.2099
    FORHAR:  cpu time      0.1064: real time      0.1069
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780373 eV

  energy  without entropy=    -1823.36780373  energy(sigma->0) =    -1823.36780373
 
 d Force = 0.1766990E-05[ 0.166E-05, 0.187E-05]  d Energy =-0.1910936E-04 0.209E-04
 d Force =-0.2325688E-03[-0.233E-03,-0.232E-03]  d Ewald  =-0.2325686E-03-0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2116: real time      1.2185


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004372    0.001670
  FORCE total and by dimension    0.028923    0.004293
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.940
    WAVPRE:  cpu time      0.4378: real time      0.4877
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135690.46 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6315: real time      0.6367
     LOOP+:  cpu time     26.9662: real time     27.2403


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1502
    SETDIJ:  cpu time      1.0378: real time      1.0430
     EDDAV:  cpu time      4.9877: real time      5.0292
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3252: real time      6.3744

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.2215933E-02  (-0.1073291E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6728045 magnetization      -0.0001517

  free energy =  -0.182336547357E+04  energy without entropy=  -0.182336547357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6502: real time      0.6558
  RMM-DIIS:  cpu time      3.0861: real time      3.1132
    ORTHCH:  cpu time      0.1415: real time      0.1428
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1881: real time      5.2294

 eigenvalue-minimisations  :  3115
 total energy-change (2. order) :-0.1744031E-02  (-0.1743336E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714823 magnetization      -0.0001926

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.182336721760E+04  energy without entropy=  -0.182336721760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0115: real time      1.0167
    EDDIAG:  cpu time      0.6350: real time      0.6405
  RMM-DIIS:  cpu time      3.3535: real time      4.3336
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4347: real time      6.4286

 eigenvalue-minimisations  :  3092
 total energy-change (2. order) :-0.5714524E-03  (-0.5619109E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706795 magnetization      -0.0001199

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5758
  0.5758  0.5758

  free energy =  -0.182336778906E+04  energy without entropy=  -0.182336778906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1745: real time      0.1759
    SETDIJ:  cpu time      1.0119: real time      1.0171
    EDDIAG:  cpu time      0.6405: real time      0.6463
  RMM-DIIS:  cpu time      2.3077: real time      2.3283
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2725: real time      4.3063

 eigenvalue-minimisations  :  2101
 total energy-change (2. order) :-0.4149126E-04  (-0.4061849E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706795 magnetization      -0.0001199

  free energy =  -0.182336783055E+04  energy without entropy=  -0.182336783055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0490: real time      0.0493
    FORNL :  cpu time      1.7124: real time      1.7261
    FORCOR:  cpu time      1.1893: real time      1.1954
    FORHAR:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783055 eV

  energy  without entropy=    -1823.36783055  energy(sigma->0) =    -1823.36783055
 
 d Force = 0.1715195E-05[ 0.159E-05, 0.184E-05]  d Energy = 0.2681438E-04-0.251E-04
 d Force =-0.2688219E-03[-0.270E-03,-0.268E-03]  d Ewald  =-0.2688223E-03 0.466E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004379    0.001631
  FORCE total and by dimension    0.028253    0.004294
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.913 BETA=-0.916
    WAVPRE:  cpu time      0.5241: real time      0.6115
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135689.22 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6300: real time      0.6360
     LOOP+:  cpu time     26.7902: real time     29.0172


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1506
    SETDIJ:  cpu time      1.0147: real time      1.0197
     EDDAV:  cpu time      4.9384: real time      4.9804
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.2507: real time      6.3002

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.2116371E-02  (-0.4767275E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6733228 magnetization      -0.0005094

  free energy =  -0.182336567269E+04  energy without entropy=  -0.182336567269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6476: real time      0.6531
  RMM-DIIS:  cpu time      3.0263: real time      3.0541
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1197: real time      5.1612

 eigenvalue-minimisations  :  3061
 total energy-change (2. order) :-0.1548092E-02  (-0.1548427E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718985 magnetization      -0.0004690

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181

  free energy =  -0.182336722078E+04  energy without entropy=  -0.182336722078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1508
    SETDIJ:  cpu time      1.0118: real time      1.0167
    EDDIAG:  cpu time      0.6421: real time      0.6477
  RMM-DIIS:  cpu time      3.1585: real time      3.1865
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1914: real time      0.1926
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      5.2965: real time      5.3387

 eigenvalue-minimisations  :  3107
 total energy-change (2. order) :-0.5796300E-03  (-0.5716361E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709455 magnetization      -0.0001518

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  0.5802  0.5802

  free energy =  -0.182336780041E+04  energy without entropy=  -0.182336780041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0114: real time      1.0200
    EDDIAG:  cpu time      0.6388: real time      0.6443
  RMM-DIIS:  cpu time      2.2863: real time      2.3062
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2221: real time      4.2582

 eigenvalue-minimisations  :  2069
 total energy-change (2. order) :-0.3436091E-04  (-0.3377514E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709455 magnetization      -0.0001518

  free energy =  -0.182336783477E+04  energy without entropy=  -0.182336783477E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7274: real time      1.7420
    FORCOR:  cpu time      1.1884: real time      1.1943
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783477 eV

  energy  without entropy=    -1823.36783477  energy(sigma->0) =    -1823.36783477
 
 d Force = 0.1636472E-05[ 0.152E-05, 0.175E-05]  d Energy = 0.4221089E-05-0.258E-05
 d Force =-0.3023733E-03[-0.303E-03,-0.302E-03]  d Ewald  =-0.3023732E-03-0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2050: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004358    0.001595
  FORCE total and by dimension    0.027622    0.004262
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367780 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.949
    WAVPRE:  cpu time      0.4328: real time      0.4966
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135688.71 KBytes
  max/ min on nodes  :       7004.23       4275.42

    ORTHCH:  cpu time      0.6299: real time      0.6351
     LOOP+:  cpu time     26.3795: real time     26.6676


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1486
    SETDIJ:  cpu time      1.0149: real time      1.0199
     EDDAV:  cpu time      5.1735: real time      5.2191
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1485: real time      0.1494
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.4892: real time      6.5424

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4012439E-02  (-0.9162415E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714990 magnetization      -0.0002029

  free energy =  -0.182336378797E+04  energy without entropy=  -0.182336378797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1500
    SETDIJ:  cpu time      1.0113: real time      1.0165
    EDDIAG:  cpu time      0.6437: real time      0.6494
  RMM-DIIS:  cpu time      2.8861: real time      2.9118
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1506: real time      0.1518
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9815: real time      5.0216

 eigenvalue-minimisations  :  2894
 total energy-change (2. order) :-0.3264014E-02  (-0.3264232E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711333 magnetization      -0.0003322

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5587
  0.5587

  free energy =  -0.182336705198E+04  energy without entropy=  -0.182336705198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0112: real time      1.0162
    EDDIAG:  cpu time      0.6395: real time      0.6459
  RMM-DIIS:  cpu time      2.8168: real time      2.8412
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9007: real time      4.9398

 eigenvalue-minimisations  :  2714
 total energy-change (2. order) :-0.6932321E-03  (-0.6479071E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709818 magnetization      -0.0002427

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5682
  0.5682  0.5682

  free energy =  -0.182336774522E+04  energy without entropy=  -0.182336774522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1508
    SETDIJ:  cpu time      1.0117: real time      1.0165
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      2.2807: real time      2.2999
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2135: real time      4.2468

 eigenvalue-minimisations  :  1949
 total energy-change (2. order) :-0.8063639E-04  (-0.7245696E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709818 magnetization      -0.0002427

  free energy =  -0.182336782585E+04  energy without entropy=  -0.182336782585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1433
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      1.8309: real time      1.8480
    FORCOR:  cpu time      1.1909: real time      1.1970
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782585 eV

  energy  without entropy=    -1823.36782585  energy(sigma->0) =    -1823.36782585
 
 d Force = 0.1538726E-05[ 0.141E-05, 0.167E-05]  d Energy =-0.8917697E-05 0.105E-04
 d Force =-0.3308091E-03[-0.332E-03,-0.330E-03]  d Ewald  =-0.3308088E-03-0.306E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004446    0.001569
  FORCE total and by dimension    0.027178    0.004337
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.968
    WAVPRE:  cpu time      0.4367: real time      0.4938
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135687.84 KBytes
  max/ min on nodes  :       7004.23       4275.42

    ORTHCH:  cpu time      0.6317: real time      0.6369
     LOOP+:  cpu time     26.1879: real time     26.4672


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1486
    SETDIJ:  cpu time      1.0145: real time      1.0196
     EDDAV:  cpu time      7.8914: real time      7.9576
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      9.2074: real time      9.2813

 eigenvalue-minimisations  :  5382
 total energy-change (2. order) : 0.1598516E+00  (-0.2070057E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6555108 magnetization       0.0071062

  free energy =  -0.182320789360E+04  energy without entropy=  -0.182320789360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1731: real time      0.1744
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6442: real time      0.6498
  RMM-DIIS:  cpu time      3.2373: real time      3.2653
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3547: real time      5.3966

 eigenvalue-minimisations  :  3311
 total energy-change (2. order) :-0.1311051E+00  (-0.1311209E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6646192 magnetization       0.0017789

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4806
  0.4806

  free energy =  -0.182333899871E+04  energy without entropy=  -0.182333899871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0138: real time      1.0186
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      3.4300: real time      3.4605
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5155: real time      5.5595

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.2584026E-01  (-0.2261430E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6684730 magnetization       0.0000808

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.6075  0.6075

  free energy =  -0.182336483897E+04  energy without entropy=  -0.182336483897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6351: real time      0.6408
  RMM-DIIS:  cpu time      3.2743: real time      3.3088
    ORTHCH:  cpu time      0.1443: real time      0.1455
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3632: real time      5.4119

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) :-0.2564137E-02  (-0.2324461E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702674 magnetization      -0.0003356

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6226
  0.7030  0.7030  0.4618

  free energy =  -0.182336740310E+04  energy without entropy=  -0.182336740310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6400: real time      0.6453
  RMM-DIIS:  cpu time      2.7768: real time      2.8009
    ORTHCH:  cpu time      0.1381: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1449
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8615: real time      4.8991

 eigenvalue-minimisations  :  2633
 total energy-change (2. order) :-0.3631993E-03  (-0.3482570E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707734 magnetization      -0.0003034

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  0.8523  0.8523  0.4832  0.4832

  free energy =  -0.182336776630E+04  energy without entropy=  -0.182336776630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1510
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6344: real time      0.6399
  RMM-DIIS:  cpu time      2.3520: real time      2.3724
    ORTHCH:  cpu time      0.1361: real time      0.1372
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2859: real time      4.3198

 eigenvalue-minimisations  :  2183
 total energy-change (2. order) :-0.5959273E-04  (-0.5448099E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707734 magnetization      -0.0003034

  free energy =  -0.182336782590E+04  energy without entropy=  -0.182336782590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1427: real time      0.1437
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.8017: real time      1.8162
    FORCOR:  cpu time      1.1897: real time      1.1957
    FORHAR:  cpu time      0.0614: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782590 eV

  energy  without entropy=    -1823.36782590  energy(sigma->0) =    -1823.36782590
 
 d Force = 0.1461767E-05[ 0.138E-05, 0.155E-05]  d Energy = 0.4527828E-07 0.142E-05
 d Force =-0.3548901E-03[-0.356E-03,-0.354E-03]  d Ewald  =-0.3548903E-03 0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004495    0.001553
  FORCE total and by dimension    0.026905    0.004370
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.980
    WAVPRE:  cpu time      0.4287: real time      0.4816
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135687.14 KBytes
  max/ min on nodes  :       7004.30       4275.42

    ORTHCH:  cpu time      0.6321: real time      0.6372
     LOOP+:  cpu time     40.1632: real time     40.5379


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0154: real time      1.0204
     EDDAV:  cpu time      5.1554: real time      5.1992
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1504: real time      0.2743
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      6.4749: real time      6.6493

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1407061E-01  (-0.2397434E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715664 magnetization      -0.0002530

  free energy =  -0.182335369570E+04  energy without entropy=  -0.182335369570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.8178: real time      1.8258
    EDDIAG:  cpu time      1.0676: real time      1.0748
  RMM-DIIS:  cpu time      3.0287: real time      3.0562
    ORTHCH:  cpu time      0.1514: real time      0.1524
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2008: real time      0.2019
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      6.4206: real time      6.4668

 eigenvalue-minimisations  :  3087
 total energy-change (2. order) :-0.1102025E-01  (-0.1101140E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709343 magnetization      -0.0008026

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555

  free energy =  -0.182336471595E+04  energy without entropy=  -0.182336471595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time      0.5758: real time      0.5785
    SETDIJ:  cpu time      1.1807: real time      1.1938
    EDDIAG:  cpu time      0.7194: real time      0.7253
  RMM-DIIS:  cpu time      3.2031: real time      3.2314
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9641: real time      6.0160

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.2766916E-02  (-0.2670541E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705688 magnetization      -0.0004742

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9287
  1.2174  0.6400

  free energy =  -0.182336748287E+04  energy without entropy=  -0.182336748287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6400: real time      0.6456
  RMM-DIIS:  cpu time      2.5801: real time      2.6033
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.6655: real time      4.7025

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.3069646E-03  (-0.2962208E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717741 magnetization      -0.0001782

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0874
  1.9441  0.6630  0.6551

  free energy =  -0.182336778983E+04  energy without entropy=  -0.182336778983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.7254: real time      0.7338
  RMM-DIIS:  cpu time      2.2418: real time      2.2612
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2651: real time      4.3004

 eigenvalue-minimisations  :  1996
 total energy-change (2. order) :-0.4766862E-04  (-0.4485342E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717741 magnetization      -0.0001782

  free energy =  -0.182336783750E+04  energy without entropy=  -0.182336783750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0490: real time      0.0493
    FORNL :  cpu time      1.7168: real time      1.7303
    FORCOR:  cpu time      1.1887: real time      1.1954
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783750 eV

  energy  without entropy=    -1823.36783750  energy(sigma->0) =    -1823.36783750
 
 d Force = 0.1406111E-05[ 0.130E-05, 0.152E-05]  d Energy = 0.1160142E-04-0.102E-04
 d Force =-0.3751099E-03[-0.376E-03,-0.374E-03]  d Ewald  =-0.3751100E-03 0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004413    0.001534
  FORCE total and by dimension    0.026569    0.004253
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367837  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.942
    WAVPRE:  cpu time      0.4283: real time      0.4824
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135686.52 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6305: real time      0.6358
     LOOP+:  cpu time     33.2672: real time     33.7117


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1471
    SETDIJ:  cpu time      1.0161: real time      1.0212
     EDDAV:  cpu time      5.2039: real time      5.2484
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5158: real time      6.5680

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.1614253E-01  (-0.8796899E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6746810 magnetization       0.0008353

  free energy =  -0.182335164730E+04  energy without entropy=  -0.182335164730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1701: real time      0.1715
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6475: real time      0.6532
  RMM-DIIS:  cpu time      3.2641: real time      3.2923
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3796: real time      5.4216

 eigenvalue-minimisations  :  3229
 total energy-change (2. order) :-0.1203179E-01  (-0.1203805E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714467 magnetization       0.0012019

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6511
  0.6511

  free energy =  -0.182336367909E+04  energy without entropy=  -0.182336367909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6369: real time      0.6424
  RMM-DIIS:  cpu time      3.2756: real time      3.3047
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3605: real time      5.4034

 eigenvalue-minimisations  :  3311
 total energy-change (2. order) :-0.3856434E-02  (-0.3778596E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698335 magnetization       0.0003444

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8330
  1.0151  0.6510

  free energy =  -0.182336753553E+04  energy without entropy=  -0.182336753553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6363: real time      0.6419
  RMM-DIIS:  cpu time      2.6002: real time      2.6397
    ORTHCH:  cpu time      0.1497: real time      0.1515
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.6932: real time      4.7471

 eigenvalue-minimisations  :  2567
 total energy-change (2. order) :-0.2568933E-03  (-0.2544734E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712141 magnetization       0.0000482

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0571
  1.8660  0.6527  0.6527

  free energy =  -0.182336779242E+04  energy without entropy=  -0.182336779242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1662
    SETDIJ:  cpu time      1.0130: real time      1.0177
    EDDIAG:  cpu time      0.6335: real time      0.6391
  RMM-DIIS:  cpu time      2.2885: real time      2.3091
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2196: real time      4.2714

 eigenvalue-minimisations  :  2073
 total energy-change (2. order) :-0.5004667E-04  (-0.5074224E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712141 magnetization       0.0000482

  free energy =  -0.182336784247E+04  energy without entropy=  -0.182336784247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0496: real time      0.0497
    FORNL :  cpu time      1.7179: real time      1.7318
    FORCOR:  cpu time      1.1897: real time      1.1958
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784247 eV

  energy  without entropy=    -1823.36784247  energy(sigma->0) =    -1823.36784247
 
 d Force = 0.1305300E-05[ 0.118E-05, 0.143E-05]  d Energy = 0.4969399E-05-0.366E-05
 d Force =-0.3922060E-03[-0.393E-03,-0.391E-03]  d Ewald  =-0.3922062E-03 0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004232    0.001521
  FORCE total and by dimension    0.026344    0.004065
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367842  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367782 eV

  maximum distance moved by ions :      0.16E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.991
    WAVPRE:  cpu time      0.4440: real time      0.5004
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135686.21 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6315: real time      0.6368
     LOOP+:  cpu time     31.6664: real time     32.0040


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0147: real time      1.0195
     EDDAV:  cpu time      5.0844: real time      5.1272
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3947: real time      6.4447

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.8141574E-02  (-0.1347630E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721044 magnetization       0.0004999

  free energy =  -0.182335965085E+04  energy without entropy=  -0.182335965085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6551: real time      0.6607
  RMM-DIIS:  cpu time      3.2107: real time      3.2398
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3125: real time      5.3551

 eigenvalue-minimisations  :  3179
 total energy-change (2. order) :-0.6175439E-02  (-0.6176020E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710953 magnetization       0.0002997

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  0.6124

  free energy =  -0.182336582629E+04  energy without entropy=  -0.182336582629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0131: real time      1.0176
    EDDIAG:  cpu time      0.6355: real time      0.6411
  RMM-DIIS:  cpu time      3.3369: real time      3.3670
    ORTHCH:  cpu time      0.1387: real time      0.1399
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1433: real time      0.1443
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4180: real time      5.4616

 eigenvalue-minimisations  :  3342
 total energy-change (2. order) :-0.1843363E-02  (-0.1806970E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705516 magnetization       0.0001443

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5917
  0.5917  0.5917

  free energy =  -0.182336766965E+04  energy without entropy=  -0.182336766965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0124: real time      1.0171
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      2.5953: real time      2.6176
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5313: real time      4.5661

 eigenvalue-minimisations  :  2390
 total energy-change (2. order) :-0.1365587E-03  (-0.1326987E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705516 magnetization       0.0001443

  free energy =  -0.182336780621E+04  energy without entropy=  -0.182336780621E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1432
    FORLOC:  cpu time      0.0488: real time      0.0489
    FORNL :  cpu time      1.7059: real time      1.7235
    FORCOR:  cpu time      1.1915: real time      1.1972
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780621 eV

  energy  without entropy=    -1823.36780621  energy(sigma->0) =    -1823.36780621
 
 d Force = 0.1213208E-05[ 0.111E-05, 0.131E-05]  d Energy =-0.3625939E-04 0.375E-04
 d Force =-0.4047087E-03[-0.405E-03,-0.404E-03]  d Ewald  =-0.4047085E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004198    0.001519
  FORCE total and by dimension    0.026316    0.004008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
    WAVPRE:  cpu time     12.5362: real time     12.9990
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135685.55 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6299: real time      0.6351
     LOOP+:  cpu time     39.2323: real time     39.9178


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0163: real time      1.0210
     EDDAV:  cpu time      5.4503: real time      5.4952
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.7645: real time      6.8166

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) : 0.2129149E-01  (-0.6150079E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697393 magnetization      -0.0020098

  free energy =  -0.182334637816E+04  energy without entropy=  -0.182334637816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1714: real time      0.1726
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6495: real time      0.6549
  RMM-DIIS:  cpu time      3.2254: real time      3.2535
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3461: real time      5.3876

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.1719514E-01  (-0.1719781E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704992 magnetization      -0.0005939

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5111
  0.5111

  free energy =  -0.182336357330E+04  energy without entropy=  -0.182336357330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1676
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      3.4011: real time      3.4314
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4923: real time      5.5534

 eigenvalue-minimisations  :  3455
 total energy-change (2. order) :-0.3774008E-02  (-0.3424988E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706648 magnetization      -0.0000195

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5761
  0.5761  0.5761

  free energy =  -0.182336734731E+04  energy without entropy=  -0.182336734731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0138: real time      1.0184
    EDDIAG:  cpu time      0.6382: real time      0.6438
  RMM-DIIS:  cpu time      2.7376: real time      2.7624
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8225: real time      4.8608

 eigenvalue-minimisations  :  2620
 total energy-change (2. order) :-0.4019813E-03  (-0.3473529E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711180 magnetization       0.0000308

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.7805  0.7805  0.5073

  free energy =  -0.182336774929E+04  energy without entropy=  -0.182336774929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6410: real time      0.6466
  RMM-DIIS:  cpu time      2.3844: real time      2.4051
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3215: real time      4.3547

 eigenvalue-minimisations  :  2225
 total energy-change (2. order) :-0.8023981E-04  (-0.7542622E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711180 magnetization       0.0000308

  free energy =  -0.182336782953E+04  energy without entropy=  -0.182336782953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1672: real time      0.1682
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7751: real time      1.7920
    FORCOR:  cpu time      1.1911: real time      1.1969
    FORHAR:  cpu time      0.0608: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782953 eV

  energy  without entropy=    -1823.36782953  energy(sigma->0) =    -1823.36782953
 
 d Force = 0.1144376E-05[ 0.104E-05, 0.125E-05]  d Energy = 0.2331864E-04-0.222E-04
 d Force =-0.4129188E-03[-0.414E-03,-0.412E-03]  d Ewald  =-0.4129187E-03-0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004148    0.001516
  FORCE total and by dimension    0.026255    0.003947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
    WAVPRE:  cpu time      0.4341: real time      0.5228
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135684.80 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6344: real time      0.6395
     LOOP+:  cpu time     32.3210: real time     32.6850


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0165: real time      1.0211
     EDDAV:  cpu time      5.2184: real time      5.2609
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5308: real time      6.5804

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.1380076E-01  (-0.2311977E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709925 magnetization      -0.0011739

  free energy =  -0.182335394852E+04  energy without entropy=  -0.182335394852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0485: real time      1.0556
    EDDIAG:  cpu time      0.6481: real time      0.6535
  RMM-DIIS:  cpu time      3.1497: real time      3.1775
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2778: real time      5.3213

 eigenvalue-minimisations  :  3212
 total energy-change (2. order) :-0.1068756E-01  (-0.1068790E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706903 magnetization      -0.0007383

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5406
  0.5406

  free energy =  -0.182336463608E+04  energy without entropy=  -0.182336463608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1466
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6414: real time      0.6469
  RMM-DIIS:  cpu time      3.3810: real time      3.4112
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4657: real time      5.5095

 eigenvalue-minimisations  :  3423
 total energy-change (2. order) :-0.2839400E-02  (-0.2726531E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701727 magnetization      -0.0004463

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5324
  0.5324  0.5324

  free energy =  -0.182336747548E+04  energy without entropy=  -0.182336747548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0136: real time      1.0183
    EDDIAG:  cpu time      0.6359: real time      0.6414
  RMM-DIIS:  cpu time      2.7349: real time      2.7586
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1478: real time      0.1490
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8218: real time      4.8591

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.2942188E-03  (-0.2742487E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706757 magnetization      -0.0002722

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6545
  0.7342  0.7342  0.4953

  free energy =  -0.182336776970E+04  energy without entropy=  -0.182336776970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6414: real time      0.6471
  RMM-DIIS:  cpu time      2.5254: real time      2.5540
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4642: real time      4.5055

 eigenvalue-minimisations  :  2245
 total energy-change (2. order) :-0.6649803E-04  (-0.6493107E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706757 magnetization      -0.0002722

  free energy =  -0.182336783620E+04  energy without entropy=  -0.182336783620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0488: real time      0.0489
    FORNL :  cpu time      1.7129: real time      1.7262
    FORCOR:  cpu time      1.1908: real time      1.1965
    FORHAR:  cpu time      0.0737: real time      0.0739
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783620 eV

  energy  without entropy=    -1823.36783620  energy(sigma->0) =    -1823.36783620
 
 d Force = 0.1078852E-05[ 0.978E-06, 0.118E-05]  d Energy = 0.6671849E-05-0.559E-05
 d Force =-0.4157996E-03[-0.416E-03,-0.415E-03]  d Ewald  =-0.4157996E-03 0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004143    0.001522
  FORCE total and by dimension    0.026365    0.003870
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367836  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.034 BETA=-1.037
    WAVPRE:  cpu time      0.4435: real time      0.4989
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135684.11 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6284: real time      0.6333
     LOOP+:  cpu time     32.0599: real time     32.3732


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1507
    SETDIJ:  cpu time      1.0149: real time      1.0197
     EDDAV:  cpu time      5.2927: real time      5.3366
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6063: real time      6.6577

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.9624823E-02  (-0.2007781E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6722310 magnetization      -0.0009053

  free energy =  -0.182335814488E+04  energy without entropy=  -0.182335814488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1743: real time      0.1763
    SETDIJ:  cpu time      1.0137: real time      1.0185
    EDDIAG:  cpu time      0.6475: real time      0.6529
  RMM-DIIS:  cpu time      3.1222: real time      3.1492
    ORTHCH:  cpu time      0.1397: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1489: real time      0.1500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2498: real time      5.2912

 eigenvalue-minimisations  :  3187
 total energy-change (2. order) :-0.7222767E-02  (-0.7223897E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713870 magnetization      -0.0002756

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5707
  0.5707

  free energy =  -0.182336536765E+04  energy without entropy=  -0.182336536765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1613
    SETDIJ:  cpu time      1.0134: real time      1.0181
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      3.3926: real time      3.4231
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4890: real time      5.5368

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.2207442E-02  (-0.2114783E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707115 magnetization      -0.0000412

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5472
  0.5472  0.5472

  free energy =  -0.182336757509E+04  energy without entropy=  -0.182336757509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0126: real time      1.0174
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      3.6752: real time      3.7056
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7604: real time      5.8040

 eigenvalue-minimisations  :  2447
 total energy-change (2. order) :-0.2125117E-03  (-0.1941355E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710397 magnetization      -0.0000315

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6976
  0.7855  0.7855  0.5218

  free energy =  -0.182336778760E+04  energy without entropy=  -0.182336778760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      0.9771: real time      1.0183
    EDDIAG:  cpu time      0.6421: real time      0.6477
  RMM-DIIS:  cpu time      2.2497: real time      2.2700
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1536: real time      4.2229

 eigenvalue-minimisations  :  2039
 total energy-change (2. order) :-0.5050173E-04  (-0.4893194E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710397 magnetization      -0.0000315

  free energy =  -0.182336783810E+04  energy without entropy=  -0.182336783810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1434
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7125: real time      1.7258
    FORCOR:  cpu time      1.1902: real time      1.1961
    FORHAR:  cpu time      0.0618: real time      0.0620
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783810 eV

  energy  without entropy=    -1823.36783810  energy(sigma->0) =    -1823.36783810
 
 d Force = 0.1024683E-05[ 0.923E-06, 0.113E-05]  d Energy = 0.1901564E-05-0.877E-06
 d Force =-0.4135621E-03[-0.414E-03,-0.413E-03]  d Ewald  =-0.4135622E-03 0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2095: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004129    0.001537
  FORCE total and by dimension    0.026627    0.003815
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.042 BETA=-1.045
    WAVPRE:  cpu time      0.4340: real time      0.5154
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135683.61 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6267: real time      0.6326
     LOOP+:  cpu time     32.7397: real time     34.1052


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1470
    SETDIJ:  cpu time      1.0292: real time      1.0343
     EDDAV:  cpu time      5.1428: real time      5.1873
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.4704: real time      6.5225

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.3003670E-02  (-0.1234930E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6721810 magnetization       0.0002996

  free energy =  -0.182336478393E+04  energy without entropy=  -0.182336478393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0119: real time      1.0167
    EDDIAG:  cpu time      0.6461: real time      0.6518
  RMM-DIIS:  cpu time      3.0287: real time      3.0570
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1205: real time      5.1624

 eigenvalue-minimisations  :  3071
 total energy-change (2. order) :-0.2348856E-02  (-0.2348862E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714965 magnetization       0.0001304

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  0.6049

  free energy =  -0.182336713278E+04  energy without entropy=  -0.182336713278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6384: real time      0.6441
  RMM-DIIS:  cpu time      3.0906: real time      3.1200
    ORTHCH:  cpu time      0.1403: real time      0.1415
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1770: real time      5.2202

 eigenvalue-minimisations  :  3031
 total energy-change (2. order) :-0.6502480E-03  (-0.6195979E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710971 magnetization       0.0000551

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942  0.5942

  free energy =  -0.182336778303E+04  energy without entropy=  -0.182336778303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0178: real time      1.0249
    EDDIAG:  cpu time      0.7486: real time      0.7545
  RMM-DIIS:  cpu time      2.3800: real time      2.4022
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4309: real time      4.4684

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.5550298E-04  (-0.4910793E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710971 magnetization       0.0000551

  free energy =  -0.182336783854E+04  energy without entropy=  -0.182336783854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0496: real time      0.0499
    FORNL :  cpu time      1.7191: real time      1.7331
    FORCOR:  cpu time      1.1909: real time      1.1970
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783854 eV

  energy  without entropy=    -1823.36783854  energy(sigma->0) =    -1823.36783854
 
 d Force = 0.9736182E-06[ 0.864E-06, 0.108E-05]  d Energy = 0.4356261E-06 0.538E-06
 d Force =-0.4061188E-03[-0.407E-03,-0.405E-03]  d Ewald  =-0.4061189E-03 0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004105    0.001545
  FORCE total and by dimension    0.026756    0.003731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367839  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.026
    WAVPRE:  cpu time      0.4320: real time      0.4862
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135683.30 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6308: real time      0.6361
     LOOP+:  cpu time     26.6842: real time     26.9605


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1476
    SETDIJ:  cpu time      1.0166: real time      1.0214
     EDDAV:  cpu time      5.2787: real time      5.3242
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.5965: real time      6.6493

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.1983847E-01  (-0.1272452E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6725630 magnetization       0.0009510

  free energy =  -0.182334794457E+04  energy without entropy=  -0.182334794457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1706: real time      0.1719
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6458: real time      0.6515
  RMM-DIIS:  cpu time      3.0139: real time      3.0413
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1484: real time      0.1495
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1331: real time      5.1747

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.1580990E-01  (-0.1581160E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710001 magnetization       0.0016339

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4908
  0.4908

  free energy =  -0.182336375447E+04  energy without entropy=  -0.182336375447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1596
    SETDIJ:  cpu time      1.0126: real time      1.0180
    EDDIAG:  cpu time      0.6367: real time      0.6423
  RMM-DIIS:  cpu time      3.1862: real time      3.2142
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2787: real time      5.3235

 eigenvalue-minimisations  :  3123
 total energy-change (2. order) :-0.3653797E-02  (-0.3577984E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699156 magnetization       0.0008642

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5223
  0.5223  0.5223

  free energy =  -0.182336740826E+04  energy without entropy=  -0.182336740826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0115: real time      1.0171
    EDDIAG:  cpu time      0.6359: real time      0.6415
  RMM-DIIS:  cpu time      2.6460: real time      2.6688
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7236: real time      4.7608

 eigenvalue-minimisations  :  2465
 total energy-change (2. order) :-0.3874333E-03  (-0.3843899E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703660 magnetization       0.0006325

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5776
  0.6443  0.6443  0.4443

  free energy =  -0.182336779570E+04  energy without entropy=  -0.182336779570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1518
    SETDIJ:  cpu time      1.0100: real time      1.0226
    EDDIAG:  cpu time      0.6801: real time      0.6859
  RMM-DIIS:  cpu time      2.2591: real time      2.2787
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2380: real time      4.2784

 eigenvalue-minimisations  :  2037
 total energy-change (2. order) :-0.4789626E-04  (-0.4815709E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703660 magnetization       0.0006325

  free energy =  -0.182336784359E+04  energy without entropy=  -0.182336784359E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7274: real time      1.7424
    FORCOR:  cpu time      1.1909: real time      1.1970
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784359 eV

  energy  without entropy=    -1823.36784359  energy(sigma->0) =    -1823.36784359
 
 d Force = 0.9441488E-06[ 0.857E-06, 0.103E-05]  d Energy = 0.5057271E-05-0.411E-05
 d Force =-0.3932441E-03[-0.394E-03,-0.393E-03]  d Ewald  =-0.3932439E-03-0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004111    0.001553
  FORCE total and by dimension    0.026898    0.003634
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.021
    WAVPRE:  cpu time      0.4337: real time      0.4931
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135682.86 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6371
     LOOP+:  cpu time     31.4690: real time     31.7957


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0175: real time      1.0229
     EDDAV:  cpu time      5.2933: real time      5.3386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1476
    MIXING:  cpu time      0.0035: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.6083: real time      6.6622

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.2210469E-02  (-0.7177567E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715930 magnetization       0.0009090

  free energy =  -0.182336558523E+04  energy without entropy=  -0.182336558523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6504: real time      0.6559
  RMM-DIIS:  cpu time      3.0658: real time      3.0928
    ORTHCH:  cpu time      0.1388: real time      0.1402
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1653: real time      5.2064

 eigenvalue-minimisations  :  3103
 total energy-change (2. order) :-0.1689410E-02  (-0.1688225E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713747 magnetization       0.0005394

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.6491

  free energy =  -0.182336727464E+04  energy without entropy=  -0.182336727464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6370: real time      0.6426
  RMM-DIIS:  cpu time      3.0550: real time      3.0826
    ORTHCH:  cpu time      0.1388: real time      0.1418
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1380: real time      5.1813

 eigenvalue-minimisations  :  2973
 total energy-change (2. order) :-0.5315095E-03  (-0.5157079E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712096 magnetization       0.0002635

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  0.6765  0.6765

  free energy =  -0.182336780615E+04  energy without entropy=  -0.182336780615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6380: real time      0.6439
  RMM-DIIS:  cpu time      2.3092: real time      2.3293
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2461: real time      4.2794

 eigenvalue-minimisations  :  2071
 total energy-change (2. order) :-0.4020406E-04  (-0.3787529E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712096 magnetization       0.0002635

  free energy =  -0.182336784635E+04  energy without entropy=  -0.182336784635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0497: real time      0.0500
    FORNL :  cpu time      1.7140: real time      1.7275
    FORCOR:  cpu time      1.1891: real time      1.1951
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784635 eV

  energy  without entropy=    -1823.36784635  energy(sigma->0) =    -1823.36784635
 
 d Force = 0.9500276E-06[ 0.867E-06, 0.103E-05]  d Energy = 0.2758927E-05-0.181E-05
 d Force =-0.3762918E-03[-0.377E-03,-0.376E-03]  d Ewald  =-0.3762919E-03 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2142: real time      1.2218


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004052    0.001552
  FORCE total and by dimension    0.026880    0.003531
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367846  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
    WAVPRE:  cpu time      0.4410: real time      0.4918
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135682.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6287: real time      0.6340
     LOOP+:  cpu time     26.6517: real time     26.9217


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0153: real time      1.0205
     EDDAV:  cpu time      6.7066: real time      6.7629
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.0175: real time      8.0815

 eigenvalue-minimisations  :  4386
 total energy-change (2. order) : 0.4621883E-01  (-0.1292568E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695893 magnetization      -0.0040961

  free energy =  -0.182332158731E+04  energy without entropy=  -0.182332158731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2007: real time      0.2020
    SETDIJ:  cpu time      1.0133: real time      1.0188
    EDDIAG:  cpu time      0.6467: real time      0.6522
  RMM-DIIS:  cpu time      3.1848: real time      3.2124
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3357: real time      5.3777

 eigenvalue-minimisations  :  3274
 total energy-change (2. order) :-0.3861985E-01  (-0.3862037E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700913 magnetization      -0.0005907

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4921
  0.4921

  free energy =  -0.182336020716E+04  energy without entropy=  -0.182336020716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1610
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6413: real time      0.6468
  RMM-DIIS:  cpu time      3.9140: real time      3.9458
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.0104: real time      6.0598

 eigenvalue-minimisations  :  3341
 total energy-change (2. order) :-0.6113161E-02  (-0.5567537E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702091 magnetization       0.0005815

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6044
  0.6044  0.6044

  free energy =  -0.182336632032E+04  energy without entropy=  -0.182336632032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6382: real time      0.6441
  RMM-DIIS:  cpu time      2.8987: real time      2.9254
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9815: real time      5.0225

 eigenvalue-minimisations  :  2709
 total energy-change (2. order) :-0.1363765E-02  (-0.1299957E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706368 magnetization       0.0004206

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.7112  0.7112  0.4537

  free energy =  -0.182336768409E+04  energy without entropy=  -0.182336768409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1509
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6426: real time      0.6483
  RMM-DIIS:  cpu time      2.3937: real time      2.4160
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3360: real time      4.3717

 eigenvalue-minimisations  :  2207
 total energy-change (2. order) :-0.1448648E-03  (-0.1415985E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706368 magnetization       0.0004206

  free energy =  -0.182336782895E+04  energy without entropy=  -0.182336782895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1431: real time      0.1439
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7106: real time      1.7241
    FORCOR:  cpu time      1.1905: real time      1.1965
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782895 eV

  energy  without entropy=    -1823.36782895  energy(sigma->0) =    -1823.36782895
 
 d Force = 0.9383306E-06[ 0.830E-06, 0.105E-05]  d Energy =-0.1740003E-04 0.183E-04
 d Force =-0.3541911E-03[-0.355E-03,-0.354E-03]  d Ewald  =-0.3541909E-03-0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003992    0.001564
  FORCE total and by dimension    0.027087    0.003511
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000069
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.031
    WAVPRE:  cpu time      0.4362: real time      0.4926
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135682.55 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6309: real time      0.6357
     LOOP+:  cpu time     34.1610: real time     34.4927


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1507
    SETDIJ:  cpu time      1.0160: real time      1.0214
     EDDAV:  cpu time      7.1625: real time      7.2256
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      8.4771: real time      8.5484

 eigenvalue-minimisations  :  4866
 total energy-change (2. order) : 0.1774788E+00  (-0.3622114E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6534677 magnetization      -0.0167225

  free energy =  -0.182319020526E+04  energy without entropy=  -0.182319020526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1495
    SETDIJ:  cpu time      1.0130: real time      1.0187
    EDDIAG:  cpu time      0.6442: real time      0.6503
  RMM-DIIS:  cpu time      3.2496: real time      3.2782
    ORTHCH:  cpu time      0.1375: real time      0.1420
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3407: real time      5.3879

 eigenvalue-minimisations  :  3321
 total energy-change (2. order) :-0.1481254E+00  (-0.1481344E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6646652 magnetization      -0.0044232

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4650
  0.4650

  free energy =  -0.182333833067E+04  energy without entropy=  -0.182333833067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0125: real time      1.0180
    EDDIAG:  cpu time      0.6390: real time      0.6446
  RMM-DIIS:  cpu time      3.3530: real time      3.3832
    ORTHCH:  cpu time      0.1368: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4355: real time      5.4806

 eigenvalue-minimisations  :  3383
 total energy-change (2. order) :-0.2601429E-01  (-0.2189916E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6684794 magnetization      -0.0004255

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  0.6105  0.6105

  free energy =  -0.182336434496E+04  energy without entropy=  -0.182336434496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2024: real time      0.2045
    SETDIJ:  cpu time      1.0141: real time      1.0205
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      2.9908: real time      3.0178
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1504: real time      0.1516
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1362: real time      5.1795

 eigenvalue-minimisations  :  3023
 total energy-change (2. order) :-0.3096390E-02  (-0.2846293E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700783 magnetization       0.0002721

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.7081  0.7081  0.4670

  free energy =  -0.182336744135E+04  energy without entropy=  -0.182336744135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6399: real time      0.6456
  RMM-DIIS:  cpu time      2.6607: real time      2.6836
    ORTHCH:  cpu time      0.1369: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7453: real time      4.7826

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.3318873E-03  (-0.3202496E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706583 magnetization       0.0002699

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7401
  0.9625  0.9625  0.5176  0.5176

  free energy =  -0.182336777323E+04  energy without entropy=  -0.182336777323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0103: real time      1.0180
    EDDIAG:  cpu time      0.7115: real time      0.7175
  RMM-DIIS:  cpu time      2.3639: real time      2.3852
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3711: real time      4.4084

 eigenvalue-minimisations  :  2195
 total energy-change (2. order) :-0.6471349E-04  (-0.5967018E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706583 magnetization       0.0002699

  free energy =  -0.182336783795E+04  energy without entropy=  -0.182336783795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000  -0.000
  186       -0.000   0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7221: real time      1.7367
    FORCOR:  cpu time      1.1919: real time      1.1981
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783795 eV

  energy  without entropy=    -1823.36783795  energy(sigma->0) =    -1823.36783795
 
 d Force = 0.9408986E-06[ 0.860E-06, 0.102E-05]  d Energy = 0.8995921E-05-0.806E-05
 d Force =-0.3263864E-03[-0.327E-03,-0.326E-03]  d Ewald  =-0.3263861E-03-0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2055: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003884    0.001565
  FORCE total and by dimension    0.027110    0.003473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000070
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
    WAVPRE:  cpu time      0.4403: real time      0.4898
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135682.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6362: real time      0.6425
     LOOP+:  cpu time     39.0338: real time     39.4104


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0147: real time      1.0198
     EDDAV:  cpu time      5.2362: real time      5.2799
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.5491: real time      6.6005

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.4971687E-02  (-0.6150287E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6726114 magnetization       0.0001507

  free energy =  -0.182336280155E+04  energy without entropy=  -0.182336280155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.7072: real time      0.7130
  RMM-DIIS:  cpu time      3.2902: real time      3.3231
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4468: real time      5.4936

 eigenvalue-minimisations  :  3341
 total energy-change (2. order) :-0.3954847E-02  (-0.3948644E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714679 magnetization       0.0006740

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625

  free energy =  -0.182336675639E+04  energy without entropy=  -0.182336675639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6449: real time      0.6506
  RMM-DIIS:  cpu time      3.3921: real time      3.4226
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4819: real time      5.5262

 eigenvalue-minimisations  :  3346
 total energy-change (2. order) :-0.9693437E-03  (-0.9244579E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710580 magnetization       0.0003687

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9511
  1.2678  0.6343

  free energy =  -0.182336772574E+04  energy without entropy=  -0.182336772574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6393: real time      0.6449
  RMM-DIIS:  cpu time      2.5542: real time      2.5791
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4898: real time      4.5276

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1027532E-03  (-0.9533152E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710580 magnetization       0.0003687

  free energy =  -0.182336782849E+04  energy without entropy=  -0.182336782849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0503: real time      0.0504
    FORNL :  cpu time      1.7124: real time      1.7267
    FORCOR:  cpu time      1.1903: real time      1.1962
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782849 eV

  energy  without entropy=    -1823.36782849  energy(sigma->0) =    -1823.36782849
 
 d Force = 0.9895136E-06[ 0.922E-06, 0.106E-05]  d Energy =-0.9456948E-05 0.104E-04
 d Force =-0.2938379E-03[-0.295E-03,-0.293E-03]  d Ewald  =-0.2938385E-03 0.611E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2041: real time      1.2104


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003837    0.001543
  FORCE total and by dimension    0.026724    0.003330
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.945
    WAVPRE:  cpu time      0.4395: real time      0.4994
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135682.17 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6342
     LOOP+:  cpu time     27.4501: real time     27.7561


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1499
    SETDIJ:  cpu time      1.0149: real time      1.0198
     EDDAV:  cpu time      5.3935: real time      5.4386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.7060: real time      6.7585

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.1575770E-01  (-0.2805229E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721064 magnetization      -0.0000761

  free energy =  -0.182335196804E+04  energy without entropy=  -0.182335196804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6502: real time      0.6557
  RMM-DIIS:  cpu time      3.2044: real time      3.2325
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0081
    --------------------------------------------
      LOOP:  cpu time      5.3015: real time      5.3491

 eigenvalue-minimisations  :  3233
 total energy-change (2. order) :-0.1241158E-01  (-0.1241738E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710498 magnetization      -0.0004598

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.182336437962E+04  energy without entropy=  -0.182336437962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0190: real time      1.0241
    EDDIAG:  cpu time      0.6348: real time      0.6404
  RMM-DIIS:  cpu time      3.3537: real time      3.3845
    ORTHCH:  cpu time      0.1384: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4418: real time      5.4863

 eigenvalue-minimisations  :  3402
 total energy-change (2. order) :-0.3085967E-02  (-0.2889156E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704224 magnetization      -0.0001574

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  0.7165  0.7165

  free energy =  -0.182336746559E+04  energy without entropy=  -0.182336746559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6432: real time      0.6486
  RMM-DIIS:  cpu time      2.6912: real time      2.7145
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1492: real time      0.1504
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7850: real time      4.8224

 eigenvalue-minimisations  :  2639
 total energy-change (2. order) :-0.3144731E-03  (-0.2831637E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711316 magnetization      -0.0000534

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9297
  1.4463  0.6714  0.6714

  free energy =  -0.182336778006E+04  energy without entropy=  -0.182336778006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1470
    SETDIJ:  cpu time      1.0129: real time      1.0201
    EDDIAG:  cpu time      0.6380: real time      0.6438
  RMM-DIIS:  cpu time      2.4250: real time      2.4455
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3610: real time      4.3969

 eigenvalue-minimisations  :  2250
 total energy-change (2. order) :-0.6462358E-04  (-0.6295058E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711316 magnetization      -0.0000534

  free energy =  -0.182336784468E+04  energy without entropy=  -0.182336784468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1433: real time      0.1442
    FORLOC:  cpu time      0.0503: real time      0.0506
    FORNL :  cpu time      1.7145: real time      1.7279
    FORCOR:  cpu time      1.2135: real time      1.2197
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0032: real time      0.0032
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784468 eV

  energy  without entropy=    -1823.36784468  energy(sigma->0) =    -1823.36784468
 
 d Force = 0.1004541E-05[ 0.899E-06, 0.111E-05]  d Energy = 0.1619136E-04-0.152E-04
 d Force =-0.2611896E-03[-0.262E-03,-0.260E-03]  d Ewald  =-0.2611897E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2114


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003754    0.001526
  FORCE total and by dimension    0.026424    0.003264
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367845  see above
  kinetic energy EKIN   =         0.000072
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.980
    WAVPRE:  cpu time     12.6502: real time     13.1372
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135682.20 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6276: real time      0.6328
     LOOP+:  cpu time     44.3465: real time     45.0972


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1492
    SETDIJ:  cpu time      1.0164: real time      1.0215
     EDDAV:  cpu time      5.7466: real time      5.7977
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      7.0612: real time      7.1201

 eigenvalue-minimisations  :  3678
 total energy-change (2. order) : 0.2072709E-01  (-0.4585462E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6689971 magnetization       0.0011944

  free energy =  -0.182334705297E+04  energy without entropy=  -0.182334705297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0108: real time      1.0179
    EDDIAG:  cpu time      0.7144: real time      0.7202
  RMM-DIIS:  cpu time      3.2291: real time      3.2569
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3864: real time      5.4303

 eigenvalue-minimisations  :  3268
 total energy-change (2. order) :-0.1663339E-01  (-0.1663506E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703771 magnetization       0.0004205

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5241
  0.5241

  free energy =  -0.182336368636E+04  energy without entropy=  -0.182336368636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0122: real time      1.0170
    EDDIAG:  cpu time      0.6348: real time      0.6404
  RMM-DIIS:  cpu time      3.3619: real time      3.3915
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4414: real time      5.4851

 eigenvalue-minimisations  :  3434
 total energy-change (2. order) :-0.3677101E-02  (-0.3464365E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706164 magnetization       0.0000683

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5510
  0.5510  0.5510

  free energy =  -0.182336736346E+04  energy without entropy=  -0.182336736346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6355: real time      0.6409
  RMM-DIIS:  cpu time      2.7273: real time      2.7508
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8089: real time      4.8459

 eigenvalue-minimisations  :  2691
 total energy-change (2. order) :-0.3932671E-03  (-0.3654602E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710583 magnetization      -0.0000031

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6724
  0.7550  0.7550  0.5072

  free energy =  -0.182336775673E+04  energy without entropy=  -0.182336775673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6354: real time      0.6410
  RMM-DIIS:  cpu time      2.4910: real time      2.5125
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0171: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time      4.4404: real time      4.4748

 eigenvalue-minimisations  :  2279
 total energy-change (2. order) :-0.8364850E-04  (-0.8098622E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710583 magnetization      -0.0000031

  free energy =  -0.182336784038E+04  energy without entropy=  -0.182336784038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1497: real time      0.1507
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7132: real time      1.7264
    FORCOR:  cpu time      1.1904: real time      1.1966
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784038 eV

  energy  without entropy=    -1823.36784038  energy(sigma->0) =    -1823.36784038
 
 d Force = 0.1009404E-05[ 0.936E-06, 0.108E-05]  d Energy =-0.4305846E-05 0.532E-05
 d Force =-0.2248280E-03[-0.226E-03,-0.224E-03]  d Ewald  =-0.2248279E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003656    0.001508
  FORCE total and by dimension    0.026115    0.003174
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000073
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.976
    WAVPRE:  cpu time      0.4268: real time      0.5302
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135681.69 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6289: real time      0.6346
     LOOP+:  cpu time     32.6173: real time     32.9982


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1470
    SETDIJ:  cpu time      1.0155: real time      1.0204
     EDDAV:  cpu time      5.3165: real time      5.3601
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.6302: real time      6.6812

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.3791211E-02  (-0.1157354E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708203 magnetization      -0.0000045

  free energy =  -0.182336396552E+04  energy without entropy=  -0.182336396552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0125: real time      1.0177
    EDDIAG:  cpu time      0.6475: real time      0.6529
  RMM-DIIS:  cpu time      2.9352: real time      2.9604
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0290: real time      5.0679

 eigenvalue-minimisations  :  2973
 total energy-change (2. order) :-0.3104052E-02  (-0.3103909E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711010 magnetization       0.0000393

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  0.5692

  free energy =  -0.182336706957E+04  energy without entropy=  -0.182336706957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1676: real time      0.1690
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6378: real time      0.6431
  RMM-DIIS:  cpu time      2.9611: real time      2.9873
    ORTHCH:  cpu time      0.1441: real time      0.1459
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0721: real time      5.1129

 eigenvalue-minimisations  :  2891
 total energy-change (2. order) :-0.6819237E-03  (-0.6140716E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712144 magnetization      -0.0000028

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.6722  0.6722

  free energy =  -0.182336775149E+04  energy without entropy=  -0.182336775149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1507
    SETDIJ:  cpu time      1.0121: real time      1.0169
    EDDIAG:  cpu time      0.6374: real time      0.6428
  RMM-DIIS:  cpu time      3.2866: real time      3.3120
    ORTHCH:  cpu time      0.1402: real time      0.1415
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.2271: real time      5.2665

 eigenvalue-minimisations  :  2129
 total energy-change (2. order) :-0.8675936E-04  (-0.7261445E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712144 magnetization      -0.0000028

  free energy =  -0.182336783825E+04  energy without entropy=  -0.182336783825E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1586: real time      0.1597
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.8165: real time      1.8315
    FORCOR:  cpu time      1.2017: real time      1.2081
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783825 eV

  energy  without entropy=    -1823.36783825  energy(sigma->0) =    -1823.36783825
 
 d Force = 0.1015077E-05[ 0.914E-06, 0.112E-05]  d Energy =-0.2124973E-05 0.314E-05
 d Force =-0.1856964E-03[-0.187E-03,-0.185E-03]  d Ewald  =-0.1856964E-03 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003548    0.001484
  FORCE total and by dimension    0.025700    0.003034
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000074
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.962
    WAVPRE:  cpu time      0.4348: real time      0.5288
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135681.65 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6321: real time      0.6373
     LOOP+:  cpu time     27.5737: real time     27.8889


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1589: real time      0.1605
    SETDIJ:  cpu time      1.0143: real time      1.0197
     EDDAV:  cpu time      7.1855: real time      7.2456
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.5073: real time      8.5754

 eigenvalue-minimisations  :  4758
 total energy-change (2. order) : 0.2407743E+00  (-0.1007887E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6615431 magnetization      -0.0109144

  free energy =  -0.182312697724E+04  energy without entropy=  -0.182312697724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6521: real time      0.6577
  RMM-DIIS:  cpu time      3.3060: real time      3.3347
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4063: real time      5.4489

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) :-0.1956729E+00  (-0.1957099E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6659688 magnetization      -0.0017302

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4797
  0.4797

  free energy =  -0.182332265013E+04  energy without entropy=  -0.182332265013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6417: real time      0.6471
  RMM-DIIS:  cpu time      3.5681: real time      3.5994
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6581: real time      5.7028

 eigenvalue-minimisations  :  3637
 total energy-change (2. order) :-0.4087038E-01  (-0.3536825E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6674339 magnetization       0.0007331

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5523
  0.5523  0.5523

  free energy =  -0.182336352051E+04  energy without entropy=  -0.182336352051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0128: real time      1.0181
    EDDIAG:  cpu time      0.6396: real time      0.6450
  RMM-DIIS:  cpu time      3.1196: real time      3.1471
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1874: real time      0.1886
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2468: real time      5.2886

 eigenvalue-minimisations  :  3177
 total energy-change (2. order) :-0.3687693E-02  (-0.3248551E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689432 magnetization       0.0007786

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6820  0.6820  0.4549

  free energy =  -0.182336720820E+04  energy without entropy=  -0.182336720820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.7559: real time      0.7626
  RMM-DIIS:  cpu time      2.8308: real time      2.8599
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1509: real time      0.1521
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0379: real time      5.0824

 eigenvalue-minimisations  :  2818
 total energy-change (2. order) :-0.5323298E-03  (-0.5109486E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699859 magnetization       0.0006487

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.8321  0.8321  0.4754  0.4754

  free energy =  -0.182336774053E+04  energy without entropy=  -0.182336774053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1597
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6373: real time      0.6430
  RMM-DIIS:  cpu time      2.4184: real time      2.4391
    ORTHCH:  cpu time      0.1358: real time      0.1368
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3638: real time      4.3974

 eigenvalue-minimisations  :  2305
 total energy-change (2. order) :-0.9448606E-04  (-0.8875478E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699859 magnetization       0.0006487

  free energy =  -0.182336783502E+04  energy without entropy=  -0.182336783502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7108: real time      1.7248
    FORCOR:  cpu time      1.2213: real time      1.2294
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783502 eV

  energy  without entropy=    -1823.36783502  energy(sigma->0) =    -1823.36783502
 
 d Force = 0.9723789E-06[ 0.860E-06, 0.109E-05]  d Energy =-0.3232570E-05 0.420E-05
 d Force =-0.1445015E-03[-0.145E-03,-0.144E-03]  d Ewald  =-0.1445014E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2291: real time      1.2359


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003513    0.001474
  FORCE total and by dimension    0.025530    0.002976
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000075
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.953
    WAVPRE:  cpu time      0.4381: real time      0.4844
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135681.57 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6292: real time      0.6342
     LOOP+:  cpu time     39.7552: real time     40.1229


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1468
    SETDIJ:  cpu time      1.0164: real time      1.0214
     EDDAV:  cpu time      5.4819: real time      5.5284
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1467: real time      0.1478
    MIXING:  cpu time      0.0048: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      6.7962: real time      6.8507

 eigenvalue-minimisations  :  3444
 total energy-change (2. order) : 0.2214860E-01  (-0.2448483E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695929 magnetization       0.0018854

  free energy =  -0.182334559193E+04  energy without entropy=  -0.182334559193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1807: real time      0.1822
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6487: real time      0.6542
  RMM-DIIS:  cpu time      3.2610: real time      3.2894
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3882: real time      5.4303

 eigenvalue-minimisations  :  3345
 total energy-change (2. order) :-0.1704283E-01  (-0.1703107E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697894 magnetization       0.0009689

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  0.6467

  free energy =  -0.182336263477E+04  energy without entropy=  -0.182336263477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6392: real time      0.6446
  RMM-DIIS:  cpu time      3.6897: real time      3.7302
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7747: real time      5.8289

 eigenvalue-minimisations  :  3652
 total energy-change (2. order) :-0.4655241E-02  (-0.4437119E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698990 magnetization       0.0002866

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7330
  0.7330  0.7330

  free energy =  -0.182336729001E+04  energy without entropy=  -0.182336729001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6347: real time      0.6402
  RMM-DIIS:  cpu time      2.8549: real time      2.8795
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9335: real time      4.9718

 eigenvalue-minimisations  :  2873
 total energy-change (2. order) :-0.4484295E-03  (-0.4160178E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711627 magnetization       0.0000796

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9716
  1.5642  0.6963  0.6544

  free energy =  -0.182336773844E+04  energy without entropy=  -0.182336773844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1824
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      2.5648: real time      2.5873
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5017: real time      4.5704

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) :-0.1006907E-03  (-0.9705660E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711627 magnetization       0.0000796

  free energy =  -0.182336783913E+04  energy without entropy=  -0.182336783913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7105: real time      1.7244
    FORCOR:  cpu time      1.1893: real time      1.1955
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783913 eV

  energy  without entropy=    -1823.36783913  energy(sigma->0) =    -1823.36783913
 
 d Force = 0.9326274E-06[ 0.834E-06, 0.103E-05]  d Energy = 0.4110880E-05-0.318E-05
 d Force =-0.1039644E-03[-0.105E-03,-0.103E-03]  d Ewald  =-0.1039643E-03-0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2118


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003352    0.001424
  FORCE total and by dimension    0.024657    0.002801
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367839  see above
  kinetic energy EKIN   =         0.000076
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.889 BETA=-0.890
    WAVPRE:  cpu time      0.4369: real time      0.4854
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135681.41 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6301: real time      0.6352
     LOOP+:  cpu time     32.8724: real time     33.2169


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1466
    SETDIJ:  cpu time      1.0148: real time      1.0198
     EDDAV:  cpu time      7.3160: real time      7.3773
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1466: real time      0.1497
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      8.6285: real time      8.6996

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2194026E+00  (-0.9530879E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6587700 magnetization      -0.0164639

  free energy =  -0.182314833588E+04  energy without entropy=  -0.182314833588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1506
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6463: real time      0.6518
  RMM-DIIS:  cpu time      3.4000: real time      3.4299
    ORTHCH:  cpu time      0.1382: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4962: real time      5.5402

 eigenvalue-minimisations  :  3441
 total energy-change (2. order) :-0.1728458E+00  (-0.1728786E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6652284 magnetization      -0.0059860

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5214
  0.5214

  free energy =  -0.182332118164E+04  energy without entropy=  -0.182332118164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6436: real time      0.6492
  RMM-DIIS:  cpu time      3.7148: real time      3.7499
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8034: real time      5.8523

 eigenvalue-minimisations  :  3812
 total energy-change (2. order) :-0.4214460E-01  (-0.3807298E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6686932 magnetization      -0.0009231

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5960
  0.5960  0.5960

  free energy =  -0.182336332623E+04  energy without entropy=  -0.182336332623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6408: real time      0.6464
  RMM-DIIS:  cpu time      3.3503: real time      3.3793
    ORTHCH:  cpu time      0.1280: real time      0.1427
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4277: real time      5.4844

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.3798903E-02  (-0.3385250E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701426 magnetization      -0.0000629

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  0.7875  0.7875  0.5325

  free energy =  -0.182336712513E+04  energy without entropy=  -0.182336712513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0118: real time      1.0169
    EDDIAG:  cpu time      0.6394: real time      0.6449
  RMM-DIIS:  cpu time      2.9920: real time      3.0184
    ORTHCH:  cpu time      0.1290: real time      0.1432
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0673: real time      5.1207

 eigenvalue-minimisations  :  3015
 total energy-change (2. order) :-0.6078892E-03  (-0.5802458E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709680 magnetization       0.0000814

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8261
  1.0689  1.0689  0.5834  0.5834

  free energy =  -0.182336773302E+04  energy without entropy=  -0.182336773302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6413: real time      0.6467
  RMM-DIIS:  cpu time      4.0175: real time      4.0464
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.9559: real time      5.9976

 eigenvalue-minimisations  :  2425
 total energy-change (2. order) :-0.1020745E-03  (-0.9338113E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709680 magnetization       0.0000814

  free energy =  -0.182336783510E+04  energy without entropy=  -0.182336783510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7177: real time      1.7311
    FORCOR:  cpu time      1.1905: real time      1.1966
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783510 eV

  energy  without entropy=    -1823.36783510  energy(sigma->0) =    -1823.36783510
 
 d Force = 0.8847489E-06[ 0.785E-06, 0.984E-06]  d Energy =-0.4031623E-05 0.492E-05
 d Force =-0.5966380E-04[-0.607E-04,-0.587E-04]  d Ewald  =-0.5966415E-04 0.357E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2043: real time      1.2108


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003216    0.001395
  FORCE total and by dimension    0.024161    0.002711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000076
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.935 BETA=-0.936
    WAVPRE:  cpu time      0.5561: real time      0.6548
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135681.35 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6370
     LOOP+:  cpu time     42.0173: real time     42.4748


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0293: real time      1.0347
     EDDAV:  cpu time      5.7463: real time      5.7933
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0038: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      7.0737: real time      7.1289

 eigenvalue-minimisations  :  3606
 total energy-change (2. order) : 0.3390459E-01  (-0.8180774E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699797 magnetization      -0.0002290

  free energy =  -0.182333382843E+04  energy without entropy=  -0.182333382843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6445: real time      0.6501
  RMM-DIIS:  cpu time      3.3102: real time      3.3388
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4028: real time      5.4452

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.2696771E-01  (-0.2696669E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6694830 magnetization      -0.0012395

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5318
  0.5318

  free energy =  -0.182336079614E+04  energy without entropy=  -0.182336079614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1662: real time      0.1702
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6380: real time      0.6436
  RMM-DIIS:  cpu time      3.5066: real time      3.5365
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6111: real time      5.6577

 eigenvalue-minimisations  :  3549
 total energy-change (2. order) :-0.6131539E-02  (-0.5848972E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6690651 magnetization      -0.0007289

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5296
  0.5296  0.5296

  free energy =  -0.182336692768E+04  energy without entropy=  -0.182336692768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6373: real time      0.6427
  RMM-DIIS:  cpu time      2.9065: real time      2.9323
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0025: real time      0.0187
    --------------------------------------------
      LOOP:  cpu time      4.9910: real time      5.0467

 eigenvalue-minimisations  :  2867
 total energy-change (2. order) :-0.7784554E-03  (-0.7370448E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696897 magnetization      -0.0004425

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6895  0.6895  0.4732

  free energy =  -0.182336770614E+04  energy without entropy=  -0.182336770614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.6388: real time      0.6443
  RMM-DIIS:  cpu time      2.5671: real time      2.5891
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5035: real time      4.5386

 eigenvalue-minimisations  :  2433
 total energy-change (2. order) :-0.1240313E-03  (-0.1208719E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696897 magnetization      -0.0004425

  free energy =  -0.182336783017E+04  energy without entropy=  -0.182336783017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0489: real time      0.0492
    FORNL :  cpu time      1.7609: real time      1.7749
    FORCOR:  cpu time      1.2566: real time      1.2699
    FORHAR:  cpu time      0.0655: real time      0.0750
    MIXING:  cpu time      0.0026: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783017 eV

  energy  without entropy=    -1823.36783017  energy(sigma->0) =    -1823.36783017
 
 d Force = 0.8196877E-06[ 0.712E-06, 0.928E-06]  d Energy =-0.4931317E-05 0.575E-05
 d Force =-0.1331396E-04[-0.144E-04,-0.123E-04]  d Ewald  =-0.1331374E-04-0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003191    0.001367
  FORCE total and by dimension    0.023685    0.002644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000077
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.877 BETA=-0.877
    WAVPRE:  cpu time      0.4364: real time      0.4921
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135681.44 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6375: real time      0.6434
     LOOP+:  cpu time     33.1897: real time     33.5493


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1484
    SETDIJ:  cpu time      1.0148: real time      1.0200
     EDDAV:  cpu time      5.4003: real time      5.4455
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7100: real time      6.7629

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.2333196E-01  (-0.3704203E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713930 magnetization      -0.0030274

  free energy =  -0.182334437418E+04  energy without entropy=  -0.182334437418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0129: real time      1.0198
    EDDIAG:  cpu time      0.7138: real time      0.7196
  RMM-DIIS:  cpu time      3.2704: real time      3.2990
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4312: real time      5.4756

 eigenvalue-minimisations  :  3338
 total energy-change (2. order) :-0.1815676E-01  (-0.1815797E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705617 magnetization      -0.0023251

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5359
  0.5359

  free energy =  -0.182336253094E+04  energy without entropy=  -0.182336253094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6388: real time      0.6442
  RMM-DIIS:  cpu time      3.4759: real time      3.5070
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5612: real time      5.6063

 eigenvalue-minimisations  :  3532
 total energy-change (2. order) :-0.4771060E-02  (-0.4567574E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697752 magnetization      -0.0010219

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5407
  0.5407  0.5407

  free energy =  -0.182336730200E+04  energy without entropy=  -0.182336730200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6415: real time      0.6471
  RMM-DIIS:  cpu time      2.8895: real time      2.9147
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9770: real time      5.0159

 eigenvalue-minimisations  :  2885
 total energy-change (2. order) :-0.4667195E-03  (-0.4360340E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703984 magnetization      -0.0006671

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  0.7611  0.7611  0.4947

  free energy =  -0.182336776872E+04  energy without entropy=  -0.182336776872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1812: real time      0.1825
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.5043: real time      2.5254
    ORTHCH:  cpu time      0.2374: real time      0.2589
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5766: real time      4.6310

 eigenvalue-minimisations  :  2356
 total energy-change (2. order) :-0.7735614E-04  (-0.7564031E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703984 magnetization      -0.0006671

  free energy =  -0.182336784607E+04  energy without entropy=  -0.182336784607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000  -0.000
  170        0.000  -0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0495: real time      0.0496
    FORNL :  cpu time      1.7211: real time      1.7347
    FORCOR:  cpu time      1.1913: real time      1.1975
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784607 eV

  energy  without entropy=    -1823.36784607  energy(sigma->0) =    -1823.36784607
 
 d Force = 0.7252366E-06[ 0.607E-06, 0.844E-06]  d Energy = 0.1590708E-04-0.152E-04
 d Force = 0.3127084E-04[ 0.302E-04, 0.324E-04]  d Ewald  = 0.3127152E-04-0.677E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2219: real time      1.2286


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003030    0.001321
  FORCE total and by dimension    0.022885    0.002422
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367846  see above
  kinetic energy EKIN   =         0.000078
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.899 BETA=-0.901
    WAVPRE:  cpu time      0.4332: real time      0.4878
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135681.17 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6280: real time      0.6338
     LOOP+:  cpu time     32.7576: real time     33.1029


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0185: real time      1.0236
     EDDAV:  cpu time      8.2089: real time      8.2801
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      9.5255: real time      9.6044

 eigenvalue-minimisations  :  5634
 total energy-change (2. order) : 0.7035623E-01  (-0.7036802E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6656189 magnetization      -0.0053058

  free energy =  -0.182329741249E+04  energy without entropy=  -0.182329741249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1521: real time      0.1700
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6457: real time      0.6511
  RMM-DIIS:  cpu time      3.3372: real time      3.3664
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4352: real time      5.4943

 eigenvalue-minimisations  :  3444
 total energy-change (2. order) :-0.5774762E-01  (-0.5776316E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6681329 magnetization      -0.0019156

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5049
  0.5049

  free energy =  -0.182335516011E+04  energy without entropy=  -0.182335516011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0131: real time      1.0178
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      3.5651: real time      3.5964
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6474: real time      5.6920

 eigenvalue-minimisations  :  3653
 total energy-change (2. order) :-0.1103793E-01  (-0.1014552E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6688330 magnetization      -0.0007368

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5601
  0.5601  0.5601

  free energy =  -0.182336619804E+04  energy without entropy=  -0.182336619804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.7784: real time      0.7847
  RMM-DIIS:  cpu time      3.2946: real time      3.3233
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5196: real time      5.5624

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.1432118E-02  (-0.1333754E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698657 magnetization      -0.0002168

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.7001  0.7001  0.4605

  free energy =  -0.182336763016E+04  energy without entropy=  -0.182336763016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0128: real time      1.0172
    EDDIAG:  cpu time      0.6509: real time      0.6564
  RMM-DIIS:  cpu time      2.6536: real time      2.6776
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6016: real time      4.6378

 eigenvalue-minimisations  :  2594
 total energy-change (2. order) :-0.1882109E-03  (-0.1806849E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698657 magnetization      -0.0002168

  free energy =  -0.182336781837E+04  energy without entropy=  -0.182336781837E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7186: real time      1.7322
    FORCOR:  cpu time      1.1912: real time      1.1968
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781837 eV

  energy  without entropy=    -1823.36781837  energy(sigma->0) =    -1823.36781837
 
 d Force = 0.5772882E-06[ 0.430E-06, 0.725E-06]  d Energy =-0.2770552E-04 0.283E-04
 d Force = 0.7664313E-04[ 0.755E-04, 0.778E-04]  d Ewald  = 0.7664287E-04 0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2291: real time      1.2354


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002921    0.001285
  FORCE total and by dimension    0.022256    0.002256
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000079
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.903 BETA=-0.906
    WAVPRE:  cpu time      0.4608: real time      0.5549
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135680.65 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6302: real time      0.6354
     LOOP+:  cpu time     36.2655: real time     36.6655


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1497
    SETDIJ:  cpu time      1.0155: real time      1.0203
     EDDAV:  cpu time      5.1777: real time      5.2208
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1476: real time      0.1489
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.4938: real time      6.5445

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5056764E-02  (-0.1487805E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715691 magnetization       0.0014555

  free energy =  -0.182336257339E+04  energy without entropy=  -0.182336257339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6499: real time      0.6554
  RMM-DIIS:  cpu time      3.2132: real time      3.2418
    ORTHCH:  cpu time      0.1379: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3100: real time      5.3519

 eigenvalue-minimisations  :  3257
 total energy-change (2. order) :-0.3971398E-02  (-0.3966836E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708357 magnetization       0.0012582

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735

  free energy =  -0.182336654479E+04  energy without entropy=  -0.182336654479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6376: real time      0.6428
  RMM-DIIS:  cpu time      3.4320: real time      3.4622
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5155: real time      5.5589

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.1186796E-02  (-0.1157962E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704581 magnetization       0.0005417

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  0.7224  0.7224

  free energy =  -0.182336773159E+04  energy without entropy=  -0.182336773159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2283: real time      0.2298
    SETDIJ:  cpu time      1.0125: real time      1.0169
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.5300: real time      2.5525
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5490: real time      4.5839

 eigenvalue-minimisations  :  2458
 total energy-change (2. order) :-0.1027466E-03  (-0.9880493E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704581 magnetization       0.0005417

  free energy =  -0.182336783433E+04  energy without entropy=  -0.182336783433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7070: real time      1.7232
    FORCOR:  cpu time      1.1922: real time      1.1981
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783433 eV

  energy  without entropy=    -1823.36783433  energy(sigma->0) =    -1823.36783433
 
 d Force = 0.4222343E-06[ 0.306E-06, 0.538E-06]  d Energy = 0.1596588E-04-0.155E-04
 d Force = 0.1216240E-03[ 0.120E-03, 0.123E-03]  d Ewald  = 0.1216238E-03 0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2121


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002755    0.001261
  FORCE total and by dimension    0.021849    0.002186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000079
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.16E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.910 BETA=-0.912
    WAVPRE:  cpu time      0.4444: real time      0.5028
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135678.95 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6296: real time      0.6347
     LOOP+:  cpu time     27.3530: real time     27.6807


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1484
    SETDIJ:  cpu time      1.0363: real time      1.0411
     EDDAV:  cpu time      5.2416: real time      5.2853
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5742: real time      6.6251

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.1344644E-01  (-0.2398946E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6740434 magnetization       0.0013945

  free energy =  -0.182335428515E+04  energy without entropy=  -0.182335428515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1526
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6466: real time      0.6523
  RMM-DIIS:  cpu time      3.1550: real time      3.1819
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2457: real time      5.2920

 eigenvalue-minimisations  :  3234
 total energy-change (2. order) :-0.1026843E-01  (-0.1027382E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719341 magnetization       0.0008856

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6129
  0.6129

  free energy =  -0.182336455359E+04  energy without entropy=  -0.182336455359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6370: real time      0.6426
  RMM-DIIS:  cpu time      3.4597: real time      3.4912
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5411: real time      5.5865

 eigenvalue-minimisations  :  3507
 total energy-change (2. order) :-0.2977901E-02  (-0.2842919E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706151 magnetization       0.0002814

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.6177  0.6177

  free energy =  -0.182336753149E+04  energy without entropy=  -0.182336753149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6358: real time      0.6413
  RMM-DIIS:  cpu time      2.6961: real time      2.7192
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time      4.7766: real time      4.8450

 eigenvalue-minimisations  :  2589
 total energy-change (2. order) :-0.2753219E-03  (-0.2562861E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710550 magnetization       0.0001430

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  0.9049  0.9049  0.5813

  free energy =  -0.182336780681E+04  energy without entropy=  -0.182336780681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      2.3270: real time      2.3467
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2643: real time      4.2968

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.4811110E-04  (-0.4740885E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710550 magnetization       0.0001430

  free energy =  -0.182336785492E+04  energy without entropy=  -0.182336785492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7116: real time      1.7258
    FORCOR:  cpu time      1.1901: real time      1.1963
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36785492 eV

  energy  without entropy=    -1823.36785492  energy(sigma->0) =    -1823.36785492
 
 d Force = 0.2061670E-06[ 0.534E-08, 0.407E-06]  d Energy = 0.2058523E-04-0.204E-04
 d Force = 0.1657683E-03[ 0.165E-03, 0.167E-03]  d Ewald  = 0.1657683E-03 0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2292: real time      1.2359


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002678    0.001262
  FORCE total and by dimension    0.021864    0.002162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367855  see above
  kinetic energy EKIN   =         0.000079
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.921
    WAVPRE:  cpu time     12.5022: real time     12.9737
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.06 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6298: real time      0.6350
     LOOP+:  cpu time     43.9720: real time     44.7377


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.6459: real time      1.6742
     EDDAV:  cpu time      7.7560: real time      7.8209
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1477: real time      0.1487
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      9.7011: real time      9.7969

 eigenvalue-minimisations  :  4842
 total energy-change (2. order) : 0.1000797E+00  (-0.7622579E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6657070 magnetization      -0.0049214

  free energy =  -0.182326772708E+04  energy without entropy=  -0.182326772708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1676: real time      0.1689
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6507: real time      0.6560
  RMM-DIIS:  cpu time      3.2907: real time      3.3191
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4074: real time      5.4494

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.8429343E-01  (-0.8430125E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6684077 magnetization       0.0003571

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4656
  0.4656

  free energy =  -0.182335202050E+04  energy without entropy=  -0.182335202050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0334: real time      1.0387
    EDDIAG:  cpu time      0.6761: real time      0.6817
  RMM-DIIS:  cpu time      3.4714: real time      3.5013
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6132: real time      5.6572

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1318641E-01  (-0.1170480E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6683140 magnetization       0.0012600

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5555
  0.5555  0.5555

  free energy =  -0.182336520692E+04  energy without entropy=  -0.182336520692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      3.1106: real time      3.1379
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1973: real time      5.2383

 eigenvalue-minimisations  :  3146
 total energy-change (2. order) :-0.2285797E-02  (-0.2174460E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692824 magnetization       0.0009401

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5866
  0.6630  0.6630  0.4338

  free energy =  -0.182336749271E+04  energy without entropy=  -0.182336749271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1546: real time      0.1598
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.7877: real time      2.8126
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8803: real time      4.9229

 eigenvalue-minimisations  :  2687
 total energy-change (2. order) :-0.3136021E-03  (-0.3067067E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700663 magnetization       0.0006881

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  0.8504  0.8504  0.4683  0.4683

  free energy =  -0.182336780632E+04  energy without entropy=  -0.182336780632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0116: real time      1.0167
    EDDIAG:  cpu time      0.9006: real time      0.9101
  RMM-DIIS:  cpu time      2.3584: real time      2.3801
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5546: real time      4.5930

 eigenvalue-minimisations  :  2178
 total energy-change (2. order) :-0.4857106E-04  (-0.4643581E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700663 magnetization       0.0006881

  free energy =  -0.182336785489E+04  energy without entropy=  -0.182336785489E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1415: real time      0.1425
    FORLOC:  cpu time      0.0511: real time      0.0513
    FORNL :  cpu time      1.7208: real time      1.7351
    FORCOR:  cpu time      1.1908: real time      1.1967
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36785489 eV

  energy  without entropy=    -1823.36785489  energy(sigma->0) =    -1823.36785489
 
 d Force =-0.2844868E-07[-0.163E-06, 0.106E-06]  d Energy =-0.3215973E-07 0.371E-08
 d Force = 0.2080736E-03[ 0.207E-03, 0.209E-03]  d Ewald  = 0.2080734E-03 0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002509    0.001252
  FORCE total and by dimension    0.021686    0.002102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367855  see above
  kinetic energy EKIN   =         0.000079
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.929 BETA=-0.931
    WAVPRE:  cpu time      0.4381: real time      0.4882
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135677.45 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6312: real time      0.6364
     LOOP+:  cpu time     40.8495: real time     41.2483


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1495
    SETDIJ:  cpu time      1.0158: real time      1.0208
     EDDAV:  cpu time      5.2933: real time      5.3395
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.1489: real time      0.1498
    MIXING:  cpu time      0.0056: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      6.6142: real time      6.6680

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.2995122E-02  (-0.9030142E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713725 magnetization       0.0007357

  free energy =  -0.182336481119E+04  energy without entropy=  -0.182336481119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6431: real time      0.6486
  RMM-DIIS:  cpu time      3.1342: real time      3.1620
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2226: real time      5.2639

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) :-0.2256806E-02  (-0.2252830E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711424 magnetization       0.0004396

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6820
  0.6820

  free energy =  -0.182336706800E+04  energy without entropy=  -0.182336706800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0118: real time      1.0170
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      3.3379: real time      3.3710
    ORTHCH:  cpu time      0.1377: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4218: real time      5.4689

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.7327809E-03  (-0.7153058E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709474 magnetization       0.0001836

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8658
  1.0825  0.6491

  free energy =  -0.182336780078E+04  energy without entropy=  -0.182336780078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6361: real time      0.6416
  RMM-DIIS:  cpu time      2.3866: real time      2.4068
    ORTHCH:  cpu time      0.1557: real time      0.1567
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.3409: real time      4.3739

 eigenvalue-minimisations  :  2289
 total energy-change (2. order) :-0.5039344E-04  (-0.4901055E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709474 magnetization       0.0001836

  free energy =  -0.182336785117E+04  energy without entropy=  -0.182336785117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277       -0.000   0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1566: real time      0.1582
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7553: real time      1.7684
    FORCOR:  cpu time      1.2051: real time      1.2112
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36785117 eV

  energy  without entropy=    -1823.36785117  energy(sigma->0) =    -1823.36785117
 
 d Force =-0.1939626E-06[-0.326E-06,-0.624E-07]  d Energy =-0.3712550E-05 0.352E-05
 d Force = 0.2470243E-03[ 0.246E-03, 0.248E-03]  d Ewald  = 0.2470243E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2034: real time      1.2100


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002411    0.001234
  FORCE total and by dimension    0.021376    0.002027
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367851  see above
  kinetic energy EKIN   =         0.000079
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.912 BETA=-0.915
    WAVPRE:  cpu time      0.4323: real time      0.4826
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135677.25 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6408: real time      0.6459
     LOOP+:  cpu time     27.1582: real time     27.4283


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1472
    SETDIJ:  cpu time      1.0146: real time      1.0197
     EDDAV:  cpu time      5.2796: real time      5.3236
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5887: real time      6.6403

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) : 0.1974091E-01  (-0.2081510E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6752704 magnetization       0.0000694

  free energy =  -0.182334805987E+04  energy without entropy=  -0.182334805987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1774: real time      0.1790
    SETDIJ:  cpu time      1.0381: real time      1.0455
    EDDIAG:  cpu time      0.6465: real time      0.6520
  RMM-DIIS:  cpu time      3.2580: real time      3.2857
    ORTHCH:  cpu time      0.1275: real time      0.1548
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3967: real time      5.4669

 eigenvalue-minimisations  :  3342
 total energy-change (2. order) :-0.1542622E-01  (-0.1543331E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6720254 magnetization       0.0013608

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6096
  0.6096

  free energy =  -0.182336348609E+04  energy without entropy=  -0.182336348609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6357: real time      0.6414
  RMM-DIIS:  cpu time      3.4184: real time      3.4484
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4994: real time      5.5432

 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.3832687E-02  (-0.3695437E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703416 magnetization       0.0008384

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361  0.6361

  free energy =  -0.182336731877E+04  energy without entropy=  -0.182336731877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1602
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6331: real time      0.6385
  RMM-DIIS:  cpu time      2.7659: real time      2.7895
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8550: real time      4.8946

 eigenvalue-minimisations  :  2722
 total energy-change (2. order) :-0.4476342E-03  (-0.4311175E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707598 magnetization       0.0004670

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  0.9075  0.9075  0.5825

  free energy =  -0.182336776641E+04  energy without entropy=  -0.182336776641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1476
    SETDIJ:  cpu time      1.0119: real time      1.0166
    EDDIAG:  cpu time      0.6738: real time      0.6793
  RMM-DIIS:  cpu time      2.4364: real time      2.4575
    ORTHCH:  cpu time      0.2003: real time      0.2020
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4694: real time      4.5038

 eigenvalue-minimisations  :  2275
 total energy-change (2. order) :-0.7734992E-04  (-0.7683504E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707598 magnetization       0.0004670

  free energy =  -0.182336784376E+04  energy without entropy=  -0.182336784376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1682: real time      0.1692
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7117: real time      1.7260
    FORCOR:  cpu time      1.1914: real time      1.1970
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784376 eV

  energy  without entropy=    -1823.36784376  energy(sigma->0) =    -1823.36784376
 
 d Force =-0.4215451E-06[-0.613E-06,-0.230E-06]  d Energy =-0.7416435E-05 0.699E-05
 d Force = 0.2842828E-03[ 0.283E-03, 0.285E-03]  d Ewald  = 0.2842827E-03 0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2108


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002444    0.001244
  FORCE total and by dimension    0.021550    0.001970
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000078
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
    WAVPRE:  cpu time      0.4334: real time      0.4962
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135675.32 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6284: real time      0.6333
     LOOP+:  cpu time     32.3119: real time     32.6696


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0150: real time      1.0197
     EDDAV:  cpu time      7.2719: real time      7.3329
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.5881: real time      8.6563

 eigenvalue-minimisations  :  4812
 total energy-change (2. order) : 0.2882486E+00  (-0.1414813E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6645226 magnetization       0.0083018

  free energy =  -0.182307951784E+04  energy without entropy=  -0.182307951784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0125: real time      1.0172
    EDDIAG:  cpu time      0.6479: real time      0.6534
  RMM-DIIS:  cpu time      3.3031: real time      3.3316
    ORTHCH:  cpu time      0.1513: real time      0.1525
       DOS:  cpu time      0.0808: real time      0.0863
    CHARGE:  cpu time      0.1884: real time      0.1895
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5338: real time      5.5814

 eigenvalue-minimisations  :  3407
 total energy-change (2. order) :-0.2293419E+00  (-0.2293809E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6645467 magnetization      -0.0000122

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4817
  0.4817

  free energy =  -0.182330885976E+04  energy without entropy=  -0.182330885976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.6442: real time      0.6496
  RMM-DIIS:  cpu time      3.5273: real time      3.5592
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6173: real time      5.6623

 eigenvalue-minimisations  :  3614
 total energy-change (2. order) :-0.5339038E-01  (-0.4602873E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6653378 magnetization      -0.0016269

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5527
  0.5527  0.5527

  free energy =  -0.182336225014E+04  energy without entropy=  -0.182336225014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0120: real time      1.0165
    EDDIAG:  cpu time      0.6971: real time      0.7026
  RMM-DIIS:  cpu time      4.3290: real time      4.3600
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.4711: real time      6.5153

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4842815E-02  (-0.4401218E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6678311 magnetization      -0.0018000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5875
  0.6595  0.6595  0.4434

  free energy =  -0.182336709295E+04  energy without entropy=  -0.182336709295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6363: real time      0.6418
  RMM-DIIS:  cpu time      2.8184: real time      2.8433
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9018: real time      4.9400

 eigenvalue-minimisations  :  2793
 total energy-change (2. order) :-0.6462308E-03  (-0.6252131E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690004 magnetization      -0.0014106

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  0.8124  0.8124  0.4715  0.4715

  free energy =  -0.182336773918E+04  energy without entropy=  -0.182336773918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1688
    SETDIJ:  cpu time      1.0128: real time      1.0175
    EDDIAG:  cpu time      0.6386: real time      0.6440
  RMM-DIIS:  cpu time      2.5040: real time      2.5282
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4414: real time      4.4983

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.9490425E-04  (-0.8796476E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690004 magnetization      -0.0014106

  free energy =  -0.182336783409E+04  energy without entropy=  -0.182336783409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.002
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      1.7193: real time      1.7328
    FORCOR:  cpu time      1.1921: real time      1.1979
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783409 eV

  energy  without entropy=    -1823.36783409  energy(sigma->0) =    -1823.36783409
 
 d Force =-0.6008711E-06[-0.692E-06,-0.510E-06]  d Energy =-0.9670446E-05 0.907E-05
 d Force = 0.3198460E-03[ 0.319E-03, 0.321E-03]  d Ewald  = 0.3198462E-03-0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2110


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002684    0.001266
  FORCE total and by dimension    0.021935    0.002085
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000078
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.923 BETA=-0.924
    WAVPRE:  cpu time      0.4371: real time      0.4832
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135674.23 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6302: real time      0.6355
     LOOP+:  cpu time     41.0687: real time     41.4595


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1471
    SETDIJ:  cpu time      1.0155: real time      1.0205
     EDDAV:  cpu time      5.8120: real time      5.8592
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      7.1266: real time      7.1814

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.3364266E-01  (-0.6840146E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708277 magnetization      -0.0014913

  free energy =  -0.182333409653E+04  energy without entropy=  -0.182333409653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1515: real time      0.1807
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6479: real time      0.6535
  RMM-DIIS:  cpu time      3.3637: real time      3.3923
    ORTHCH:  cpu time      0.1273: real time      0.1522
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      0.1821: real time      0.1832
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4973: real time      5.5916

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.2583584E-01  (-0.2581642E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690455 magnetization      -0.0006098

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.182335993236E+04  energy without entropy=  -0.182335993236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0136: real time      1.0189
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      3.6994: real time      3.7334
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7841: real time      5.8319

 eigenvalue-minimisations  :  3807
 total energy-change (2. order) :-0.7184335E-02  (-0.6921651E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6685785 magnetization      -0.0005619

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7196
  0.7196  0.7196

  free energy =  -0.182336711670E+04  energy without entropy=  -0.182336711670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0118: real time      1.0167
    EDDIAG:  cpu time      0.6386: real time      0.6443
  RMM-DIIS:  cpu time      3.0933: real time      3.1210
    ORTHCH:  cpu time      0.1397: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1538: real time      0.1550
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1872: real time      5.2288

 eigenvalue-minimisations  :  3103
 total energy-change (2. order) :-0.5797633E-03  (-0.5454795E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707163 magnetization      -0.0002962

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9896
  1.6384  0.7044  0.6258

  free energy =  -0.182336769646E+04  energy without entropy=  -0.182336769646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      2.6733: real time      2.6959
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6085: real time      4.6441

 eigenvalue-minimisations  :  2629
 total energy-change (2. order) :-0.1360950E-03  (-0.1320724E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707163 magnetization      -0.0002962

  free energy =  -0.182336783256E+04  energy without entropy=  -0.182336783256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0492: real time      0.0493
    FORNL :  cpu time      1.7155: real time      1.7305
    FORCOR:  cpu time      1.1894: real time      1.1955
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783256 eV

  energy  without entropy=    -1823.36783256  energy(sigma->0) =    -1823.36783256
 
 d Force =-0.7593153E-06[-0.937E-06,-0.581E-06]  d Energy =-0.1531342E-05 0.772E-06
 d Force = 0.3492250E-03[ 0.348E-03, 0.350E-03]  d Ewald  = 0.3492248E-03 0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002588    0.001258
  FORCE total and by dimension    0.021792    0.001962
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000077
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.908 BETA=-0.914
    WAVPRE:  cpu time      0.4347: real time      0.4844
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135673.90 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6301: real time      0.6352
     LOOP+:  cpu time     33.6870: real time     34.0570


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      5.7187: real time      5.7654
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.0356: real time      7.0898

 eigenvalue-minimisations  :  3498
 total energy-change (2. order) : 0.3047938E-01  (-0.4213295E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6784824 magnetization       0.0037922

  free energy =  -0.182333721708E+04  energy without entropy=  -0.182333721708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.8485: real time      0.8588
  RMM-DIIS:  cpu time      3.3248: real time      3.3530
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6213: real time      5.6681

 eigenvalue-minimisations  :  3406
 total energy-change (2. order) :-0.2344396E-01  (-0.2348834E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716156 magnetization       0.0028649

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560

  free energy =  -0.182336066105E+04  energy without entropy=  -0.182336066105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      3.6335: real time      3.6654
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7194: real time      5.7652

 eigenvalue-minimisations  :  3724
 total energy-change (2. order) :-0.6522503E-02  (-0.6222416E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6680929 magnetization       0.0011126

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  0.6914  0.6914

  free energy =  -0.182336718355E+04  energy without entropy=  -0.182336718355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1787: real time      0.1801
    SETDIJ:  cpu time      1.0239: real time      1.0290
    EDDIAG:  cpu time      0.6763: real time      0.6818
  RMM-DIIS:  cpu time      3.0380: real time      3.0642
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2044: real time      5.2448

 eigenvalue-minimisations  :  3015
 total energy-change (2. order) :-0.5479560E-03  (-0.5118396E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698082 magnetization       0.0006149

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9358
  1.3869  0.7875  0.6330

  free energy =  -0.182336773151E+04  energy without entropy=  -0.182336773151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1695: real time      0.1707
    SETDIJ:  cpu time      1.0112: real time      1.0162
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      2.5775: real time      2.5997
    ORTHCH:  cpu time      0.1370: real time      0.1379
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.5376: real time      4.5726

 eigenvalue-minimisations  :  2542
 total energy-change (2. order) :-0.1065180E-03  (-0.1068854E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698082 magnetization       0.0006149

  free energy =  -0.182336783802E+04  energy without entropy=  -0.182336783802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0501: real time      0.0509
    FORNL :  cpu time      1.7214: real time      1.7344
    FORCOR:  cpu time      1.1909: real time      1.1971
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783802 eV

  energy  without entropy=    -1823.36783802  energy(sigma->0) =    -1823.36783802
 
 d Force =-0.9696885E-06[-0.112E-05,-0.822E-06]  d Energy = 0.5467846E-05-0.644E-05
 d Force = 0.3763843E-03[ 0.375E-03, 0.377E-03]  d Ewald  = 0.3763845E-03-0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002571    0.001268
  FORCE total and by dimension    0.021956    0.001900
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000076
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 2.038 BETA=-1.041
    WAVPRE:  cpu time      0.4346: real time      0.4871
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135673.43 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6319: real time      0.6376
     LOOP+:  cpu time     33.6105: real time     33.9406


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1489
    SETDIJ:  cpu time      1.0147: real time      1.0198
     EDDAV:  cpu time      6.4693: real time      6.5492
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1567: real time      0.1577
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.7926: real time      7.8803

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.3147196E-01  (-0.1356138E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6687172 magnetization       0.0030514

  free energy =  -0.182333625955E+04  energy without entropy=  -0.182333625955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6506: real time      0.6561
  RMM-DIIS:  cpu time      3.2550: real time      3.2828
    ORTHCH:  cpu time      0.1415: real time      0.1428
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3550: real time      5.3967

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.2493797E-01  (-0.2494204E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690993 magnetization       0.0020235

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5663
  0.5663

  free energy =  -0.182336119752E+04  energy without entropy=  -0.182336119752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6912: real time      0.7355
  RMM-DIIS:  cpu time      3.5008: real time      3.5315
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6382: real time      5.7216

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.5920645E-02  (-0.5452829E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6694444 magnetization       0.0008422

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5727
  0.5727  0.5727

  free energy =  -0.182336711817E+04  energy without entropy=  -0.182336711817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1466
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6410: real time      0.6467
  RMM-DIIS:  cpu time      2.8028: real time      2.8267
    ORTHCH:  cpu time      0.1399: real time      0.1410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1521: real time      0.1532
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8970: real time      4.9348

 eigenvalue-minimisations  :  2740
 total energy-change (2. order) :-0.5891221E-03  (-0.5052682E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702566 magnetization       0.0004948

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7911  0.7911  0.5311

  free energy =  -0.182336770729E+04  energy without entropy=  -0.182336770729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0118: real time      1.0171
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.4433: real time      2.4639
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3787: real time      4.4125

 eigenvalue-minimisations  :  2327
 total energy-change (2. order) :-0.1232040E-03  (-0.1163454E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702566 magnetization       0.0004948

  free energy =  -0.182336783049E+04  energy without entropy=  -0.182336783049E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0497: real time      0.0500
    FORNL :  cpu time      1.7167: real time      1.7308
    FORCOR:  cpu time      1.1894: real time      1.1955
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783049 eV

  energy  without entropy=    -1823.36783049  energy(sigma->0) =    -1823.36783049
 
 d Force =-0.1090664E-05[-0.119E-05,-0.991E-06]  d Energy =-0.7532617E-05 0.644E-05
 d Force = 0.4005723E-03[ 0.400E-03, 0.401E-03]  d Ewald  = 0.4005721E-03 0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2221: real time      1.2290


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002645    0.001272
  FORCE total and by dimension    0.022039    0.001947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000075
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.954
    WAVPRE:  cpu time      0.4864: real time      0.5359
    FEWALD:  cpu time      0.0095: real time      0.0096

 real space projection operators:
  total allocation   :     135673.08 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.7276: real time      0.7331
     LOOP+:  cpu time     33.7117: real time     34.0840


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0196: real time      1.0247
     EDDAV:  cpu time      5.1529: real time      5.1951
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4704: real time      6.5204

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.7230239E-02  (-0.2199151E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715107 magnetization       0.0009704

  free energy =  -0.182336047705E+04  energy without entropy=  -0.182336047705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1507
    SETDIJ:  cpu time      1.0131: real time      1.0179
    EDDIAG:  cpu time      0.6490: real time      0.6545
  RMM-DIIS:  cpu time      3.2807: real time      3.3424
    ORTHCH:  cpu time      0.1444: real time      0.1456
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3857: real time      5.4613

 eigenvalue-minimisations  :  3346
 total energy-change (2. order) :-0.5694311E-02  (-0.5693477E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706415 magnetization       0.0005561

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5632
  0.5632

  free energy =  -0.182336617136E+04  energy without entropy=  -0.182336617136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6471: real time      0.6527
  RMM-DIIS:  cpu time      3.4101: real time      3.4407
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5031: real time      5.5476

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.1518496E-02  (-0.1483004E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702434 magnetization       0.0002833

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5826
  0.5826  0.5826

  free energy =  -0.182336768986E+04  energy without entropy=  -0.182336768986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1952: real time      0.1966
    SETDIJ:  cpu time      1.0115: real time      1.0164
    EDDIAG:  cpu time      0.6539: real time      0.6595
  RMM-DIIS:  cpu time      2.6130: real time      2.6359
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6112: real time      4.6468

 eigenvalue-minimisations  :  2526
 total energy-change (2. order) :-0.1354546E-03  (-0.1294212E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702434 magnetization       0.0002833

  free energy =  -0.182336782531E+04  energy without entropy=  -0.182336782531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7151: real time      1.7290
    FORCOR:  cpu time      1.1893: real time      1.1955
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782531 eV

  energy  without entropy=    -1823.36782531  energy(sigma->0) =    -1823.36782531
 
 d Force =-0.1166125E-05[-0.127E-05,-0.106E-05]  d Energy =-0.5181268E-05 0.402E-05
 d Force = 0.4213896E-03[ 0.421E-03, 0.422E-03]  d Ewald  = 0.4213898E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2042: real time      1.2107


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002716    0.001289
  FORCE total and by dimension    0.022324    0.002212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000074
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.014
    WAVPRE:  cpu time      0.4325: real time      0.4926
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135672.60 KBytes
  max/ min on nodes  :       7004.23       4275.42

    ORTHCH:  cpu time      0.6295: real time      0.6346
     LOOP+:  cpu time     27.4483: real time     27.7600


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1794: real time      0.1810
    SETDIJ:  cpu time      1.0144: real time      1.0193
     EDDAV:  cpu time      5.4674: real time      5.5114
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1433: real time      0.1443
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.8078: real time      6.8593

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.1143503E-01  (-0.2518297E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6728126 magnetization       0.0007890

  free energy =  -0.182335625483E+04  energy without entropy=  -0.182335625483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6443: real time      0.6497
  RMM-DIIS:  cpu time      3.1746: real time      3.2019
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1475: real time      0.1487
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2672: real time      5.3085

 eigenvalue-minimisations  :  3266
 total energy-change (2. order) :-0.8913376E-02  (-0.8915894E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716527 magnetization       0.0011260

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5516
  0.5516

  free energy =  -0.182336516820E+04  energy without entropy=  -0.182336516820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      0.9961: real time      1.0284
    EDDIAG:  cpu time      0.9968: real time      1.0125
  RMM-DIIS:  cpu time      3.3951: real time      3.4246
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8205: real time      5.9013

 eigenvalue-minimisations  :  3439
 total energy-change (2. order) :-0.2387360E-02  (-0.2287739E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707918 magnetization       0.0005234

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5782
  0.5782  0.5782

  free energy =  -0.182336755557E+04  energy without entropy=  -0.182336755557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0116: real time      1.0171
    EDDIAG:  cpu time      0.6354: real time      0.6408
  RMM-DIIS:  cpu time      2.7628: real time      2.7870
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1486: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8460: real time      4.8846

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.2446331E-03  (-0.2266622E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711376 magnetization       0.0003520

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.7776  0.7776  0.5164

  free energy =  -0.182336780020E+04  energy without entropy=  -0.182336780020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1475
    SETDIJ:  cpu time      1.0119: real time      1.0169
    EDDIAG:  cpu time      0.6342: real time      0.6397
  RMM-DIIS:  cpu time      2.4061: real time      2.4270
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3364: real time      4.3703

 eigenvalue-minimisations  :  2209
 total energy-change (2. order) :-0.4935355E-04  (-0.4794380E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711376 magnetization       0.0003520

  free energy =  -0.182336784955E+04  energy without entropy=  -0.182336784955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1407: real time      0.1416
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      2.7372: real time      2.7591
    FORCOR:  cpu time      1.2011: real time      1.2096
    FORHAR:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784955 eV

  energy  without entropy=    -1823.36784955  energy(sigma->0) =    -1823.36784955
 
 d Force =-0.1277791E-05[-0.142E-05,-0.113E-05]  d Energy = 0.2424140E-04-0.255E-04
 d Force = 0.4376217E-03[ 0.437E-03, 0.438E-03]  d Ewald  = 0.4376215E-03 0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002675    0.001329
  FORCE total and by dimension    0.023026    0.002317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367850  see above
  kinetic energy EKIN   =         0.000073
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367777 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.052
    WAVPRE:  cpu time      0.5061: real time      0.5636
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135672.41 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6318: real time      0.6368
     LOOP+:  cpu time     33.6697: real time     34.0375


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1517
    SETDIJ:  cpu time      1.0158: real time      1.0207
     EDDAV:  cpu time      6.0468: real time      6.0973
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1494: real time      0.1503
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3677: real time      7.4257

 eigenvalue-minimisations  :  3906
 total energy-change (2. order) : 0.2933507E-01  (-0.3920508E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713756 magnetization       0.0021154

  free energy =  -0.182333846513E+04  energy without entropy=  -0.182333846513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.7504: real time      0.7577
  RMM-DIIS:  cpu time      3.2346: real time      3.2619
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4300: real time      5.4728

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) :-0.2350346E-01  (-0.2350567E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704546 magnetization       0.0003442

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5029
  0.5029

  free energy =  -0.182336196859E+04  energy without entropy=  -0.182336196859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6357: real time      0.6412
  RMM-DIIS:  cpu time      3.5147: real time      3.5449
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5963: real time      5.6403

 eigenvalue-minimisations  :  3574
 total energy-change (2. order) :-0.5153901E-02  (-0.4942830E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693180 magnetization      -0.0000958

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5433
  0.5433  0.5433

  free energy =  -0.182336712249E+04  energy without entropy=  -0.182336712249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1714: real time      0.1726
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6412: real time      0.6466
  RMM-DIIS:  cpu time      2.8954: real time      2.9207
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0060: real time      5.0449

 eigenvalue-minimisations  :  2858
 total energy-change (2. order) :-0.6075861E-03  (-0.5872896E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700643 magnetization      -0.0001697

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.7013  0.7013  0.4663

  free energy =  -0.182336773008E+04  energy without entropy=  -0.182336773008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1505
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6354: real time      0.6408
  RMM-DIIS:  cpu time      2.5361: real time      2.5567
    ORTHCH:  cpu time      0.1378: real time      0.1387
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4720: real time      4.5055

 eigenvalue-minimisations  :  2306
 total energy-change (2. order) :-0.1014753E-03  (-0.1005000E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700643 magnetization      -0.0001697

  free energy =  -0.182336783155E+04  energy without entropy=  -0.182336783155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7562: real time      1.7699
    FORCOR:  cpu time      1.1914: real time      1.1974
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783155 eV

  energy  without entropy=    -1823.36783155  energy(sigma->0) =    -1823.36783155
 
 d Force =-0.1355900E-05[-0.145E-05,-0.127E-05]  d Energy =-0.1800110E-04 0.166E-04
 d Force = 0.4500463E-03[ 0.449E-03, 0.451E-03]  d Ewald  = 0.4500463E-03-0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002679    0.001343
  FORCE total and by dimension    0.023253    0.002490
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367832  see above
  kinetic energy EKIN   =         0.000071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.981
    WAVPRE:  cpu time     12.6000: real time     13.0699
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135672.75 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6307: real time      0.6360
     LOOP+:  cpu time     45.5762: real time     46.3079


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1500
    SETDIJ:  cpu time      1.0159: real time      1.0211
     EDDAV:  cpu time      5.1343: real time      5.1755
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1470: real time      0.1480
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.4520: real time      6.5010

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1511306E-01  (-0.2337271E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719949 magnetization      -0.0004698

  free energy =  -0.182335261702E+04  energy without entropy=  -0.182335261702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6451: real time      0.6505
  RMM-DIIS:  cpu time      3.2498: real time      3.2771
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3424: real time      5.3832

 eigenvalue-minimisations  :  3286
 total energy-change (2. order) :-0.1129542E-01  (-0.1129533E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709377 magnetization      -0.0007626

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5348
  0.5348

  free energy =  -0.182336391244E+04  energy without entropy=  -0.182336391244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0458: real time      1.0519
    EDDIAG:  cpu time      0.7019: real time      0.7131
  RMM-DIIS:  cpu time      3.4680: real time      3.4971
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6458: real time      5.6954

 eigenvalue-minimisations  :  3447
 total energy-change (2. order) :-0.3608287E-02  (-0.3525853E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701237 magnetization      -0.0003212

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5267
  0.5267  0.5267

  free energy =  -0.182336752073E+04  energy without entropy=  -0.182336752073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6344: real time      0.6400
  RMM-DIIS:  cpu time      2.6411: real time      2.6647
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7197: real time      4.7570

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2573817E-03  (-0.2478846E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706667 magnetization      -0.0002383

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6781
  0.7636  0.7636  0.5069

  free energy =  -0.182336777811E+04  energy without entropy=  -0.182336777811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0214: real time      1.0288
    EDDIAG:  cpu time      0.6989: real time      0.7047
  RMM-DIIS:  cpu time      2.4011: real time      2.4219
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4072: real time      4.4437

 eigenvalue-minimisations  :  2246
 total energy-change (2. order) :-0.6717248E-04  (-0.6682614E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706667 magnetization      -0.0002383

  free energy =  -0.182336784528E+04  energy without entropy=  -0.182336784528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7120: real time      1.7249
    FORCOR:  cpu time      1.1916: real time      1.1977
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784528 eV

  energy  without entropy=    -1823.36784528  energy(sigma->0) =    -1823.36784528
 
 d Force =-0.1396358E-05[-0.151E-05,-0.129E-05]  d Energy = 0.1373045E-04-0.151E-04
 d Force = 0.4582919E-03[ 0.458E-03, 0.459E-03]  d Ewald  = 0.4582923E-03-0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2040: real time      1.2104


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002699    0.001347
  FORCE total and by dimension    0.023322    0.002510
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367845  see above
  kinetic energy EKIN   =         0.000070
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.972
    WAVPRE:  cpu time      0.4299: real time      0.5242
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135673.09 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6284: real time      0.6335
     LOOP+:  cpu time     32.0387: real time     32.3912


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1489
    SETDIJ:  cpu time      1.0166: real time      1.0217
     EDDAV:  cpu time      5.0980: real time      5.1437
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4118: real time      6.4652

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.3170170E-02  (-0.1362682E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6729193 magnetization       0.0000448

  free energy =  -0.182336460794E+04  energy without entropy=  -0.182336460794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1737: real time      0.1751
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.7839: real time      0.7898
  RMM-DIIS:  cpu time      3.2213: real time      3.2617
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4781: real time      5.5326

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.2518485E-02  (-0.2517498E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717465 magnetization       0.0000549

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350

  free energy =  -0.182336712642E+04  energy without entropy=  -0.182336712642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1760: real time      0.1800
    SETDIJ:  cpu time      1.0219: real time      1.0269
    EDDIAG:  cpu time      0.6372: real time      0.6428
  RMM-DIIS:  cpu time      3.2323: real time      3.2598
    ORTHCH:  cpu time      0.1417: real time      0.1431
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3591: real time      5.4035

 eigenvalue-minimisations  :  3225
 total energy-change (2. order) :-0.6284950E-03  (-0.5891333E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712258 magnetization       0.0000456

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340  0.6340

  free energy =  -0.182336775492E+04  energy without entropy=  -0.182336775492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0106: real time      1.0156
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      2.3820: real time      2.4406
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3160: real time      4.3873

 eigenvalue-minimisations  :  2250
 total energy-change (2. order) :-0.8020115E-04  (-0.7215945E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712258 magnetization       0.0000456

  free energy =  -0.182336783512E+04  energy without entropy=  -0.182336783512E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0501: real time      0.0502
    FORNL :  cpu time      1.7168: real time      1.7305
    FORCOR:  cpu time      1.1904: real time      1.1963
    FORHAR:  cpu time      0.0611: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783512 eV

  energy  without entropy=    -1823.36783512  energy(sigma->0) =    -1823.36783512
 
 d Force =-0.1460845E-05[-0.158E-05,-0.135E-05]  d Energy =-0.1016093E-04 0.870E-05
 d Force = 0.4624121E-03[ 0.462E-03, 0.463E-03]  d Ewald  = 0.4624118E-03 0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2034: real time      1.2100


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002789    0.001381
  FORCE total and by dimension    0.023923    0.002661
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.029
    WAVPRE:  cpu time      0.4367: real time      0.4919
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135673.32 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6321: real time      0.6373
     LOOP+:  cpu time     27.0511: real time     27.3729


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0149: real time      1.0200
     EDDAV:  cpu time      5.3205: real time      5.4891
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1477: real time      0.1491
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.6347: real time      6.8115

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.2270430E-01  (-0.2744649E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717761 magnetization       0.0000975

  free energy =  -0.182334505062E+04  energy without entropy=  -0.182334505062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0125: real time      1.0178
    EDDIAG:  cpu time      0.6517: real time      0.6572
  RMM-DIIS:  cpu time      3.5827: real time      3.6117
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6799: real time      5.7231

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.1758442E-01  (-0.1758627E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705918 magnetization      -0.0007673

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5308
  0.5308

  free energy =  -0.182336263504E+04  energy without entropy=  -0.182336263504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0083: real time      1.0205
    EDDIAG:  cpu time      0.6413: real time      0.6470
  RMM-DIIS:  cpu time      3.4469: real time      3.4770
    ORTHCH:  cpu time      0.1363: real time      0.1375
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5276: real time      5.5789

 eigenvalue-minimisations  :  3437
 total energy-change (2. order) :-0.4636601E-02  (-0.4466174E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695880 magnetization      -0.0003576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5457
  0.5457  0.5457

  free energy =  -0.182336727164E+04  energy without entropy=  -0.182336727164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0116: real time      1.0165
    EDDIAG:  cpu time      0.6411: real time      0.6471
  RMM-DIIS:  cpu time      2.8352: real time      2.8601
    ORTHCH:  cpu time      0.1678: real time      0.1708
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1542: real time      0.1680
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9614: real time      5.0153

 eigenvalue-minimisations  :  2718
 total energy-change (2. order) :-0.4739454E-03  (-0.4441420E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702930 magnetization      -0.0003031

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6978  0.6978  0.4750

  free energy =  -0.182336774559E+04  energy without entropy=  -0.182336774559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6399: real time      0.6454
  RMM-DIIS:  cpu time      2.4081: real time      2.4290
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3465: real time      4.3802

 eigenvalue-minimisations  :  2251
 total energy-change (2. order) :-0.8765048E-04  (-0.8515256E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702930 magnetization      -0.0003031

  free energy =  -0.182336783324E+04  energy without entropy=  -0.182336783324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0501: real time      0.0504
    FORNL :  cpu time      1.7174: real time      1.7307
    FORCOR:  cpu time      1.1883: real time      1.1945
    FORHAR:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783324 eV

  energy  without entropy=    -1823.36783324  energy(sigma->0) =    -1823.36783324
 
 d Force =-0.1499814E-05[-0.160E-05,-0.140E-05]  d Energy =-0.1883644E-05 0.384E-06
 d Force = 0.4622155E-03[ 0.462E-03, 0.463E-03]  d Ewald  = 0.4622155E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2050: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002812    0.001402
  FORCE total and by dimension    0.024287    0.002808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
    WAVPRE:  cpu time      0.4318: real time      0.4846
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135673.45 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6318: real time      0.6372
     LOOP+:  cpu time     32.6292: real time     33.0904


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1507
    SETDIJ:  cpu time      1.0144: real time      1.0196
     EDDAV:  cpu time      5.1518: real time      5.1948
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4632: real time      6.5139

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.3411211E-02  (-0.1141096E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709662 magnetization      -0.0007486

  free energy =  -0.182336433437E+04  energy without entropy=  -0.182336433437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1677: real time      0.1690
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6687: real time      0.6745
  RMM-DIIS:  cpu time      3.1791: real time      3.2080
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1467: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3153: real time      5.3583

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) :-0.2723056E-02  (-0.2722553E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711833 magnetization      -0.0002725

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  0.6117

  free energy =  -0.182336705743E+04  energy without entropy=  -0.182336705743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1733
    SETDIJ:  cpu time      1.0119: real time      1.0165
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      3.1915: real time      3.2191
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1499: real time      0.1510
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2998: real time      5.3446

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.6973846E-03  (-0.6569774E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711989 magnetization      -0.0000484

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494  0.6494

  free energy =  -0.182336775482E+04  energy without entropy=  -0.182336775482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0123: real time      1.0168
    EDDIAG:  cpu time      0.6362: real time      0.6416
  RMM-DIIS:  cpu time      2.4339: real time      2.4557
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3668: real time      4.4008

 eigenvalue-minimisations  :  2221
 total energy-change (2. order) :-0.7574592E-04  (-0.6733543E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711989 magnetization      -0.0000484

  free energy =  -0.182336783056E+04  energy without entropy=  -0.182336783056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0503: real time      0.0504
    FORNL :  cpu time      1.7117: real time      1.7251
    FORCOR:  cpu time      1.1902: real time      1.1959
    FORHAR:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783056 eV

  energy  without entropy=    -1823.36783056  energy(sigma->0) =    -1823.36783056
 
 d Force =-0.1512286E-05[-0.161E-05,-0.142E-05]  d Energy =-0.2675275E-05 0.116E-05
 d Force = 0.4579775E-03[ 0.458E-03, 0.458E-03]  d Ewald  = 0.4579776E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2048: real time      1.2110


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002872    0.001401
  FORCE total and by dimension    0.024258    0.002862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.957
    WAVPRE:  cpu time      0.4380: real time      0.4926
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135673.18 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6280: real time      0.6331
     LOOP+:  cpu time     26.9247: real time     27.1948


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0148: real time      1.0195
     EDDAV:  cpu time      6.7719: real time      6.8261
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1494: real time      0.1503
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.0880: real time      8.1495

 eigenvalue-minimisations  :  4524
 total energy-change (2. order) : 0.3451492E-01  (-0.1015819E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691052 magnetization      -0.0016884

  free energy =  -0.182333323990E+04  energy without entropy=  -0.182333323990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6675: real time      0.6730
  RMM-DIIS:  cpu time      3.3661: real time      3.3945
    ORTHCH:  cpu time      0.1395: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4828: real time      5.5249

 eigenvalue-minimisations  :  3348
 total energy-change (2. order) :-0.2717068E-01  (-0.2717370E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703389 magnetization      -0.0005737

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5251
  0.5251

  free energy =  -0.182336041058E+04  energy without entropy=  -0.182336041058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6391: real time      0.6447
  RMM-DIIS:  cpu time      3.5139: real time      3.5447
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1436: real time      0.1444
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5970: real time      5.6412

 eigenvalue-minimisations  :  3586
 total energy-change (2. order) :-0.6458211E-02  (-0.6013679E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703605 magnetization      -0.0000823

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5711
  0.5711  0.5711

  free energy =  -0.182336686879E+04  energy without entropy=  -0.182336686879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0131: real time      1.0176
    EDDIAG:  cpu time      0.6375: real time      0.6429
  RMM-DIIS:  cpu time      3.0540: real time      3.0801
    ORTHCH:  cpu time      0.1285: real time      0.1459
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1289: real time      5.1844

 eigenvalue-minimisations  :  3011
 total energy-change (2. order) :-0.7802684E-03  (-0.7025343E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708977 magnetization      -0.0000016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.7180  0.7180  0.4724

  free energy =  -0.182336764906E+04  energy without entropy=  -0.182336764906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0130: real time      1.0175
    EDDIAG:  cpu time      0.6342: real time      0.6398
  RMM-DIIS:  cpu time      2.5448: real time      2.5667
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4765: real time      4.5109

 eigenvalue-minimisations  :  2455
 total energy-change (2. order) :-0.1619115E-03  (-0.1541314E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708977 magnetization      -0.0000016

  free energy =  -0.182336781097E+04  energy without entropy=  -0.182336781097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1420
    FORLOC:  cpu time      0.0507: real time      0.0509
    FORNL :  cpu time      1.7086: real time      1.7238
    FORCOR:  cpu time      1.1922: real time      1.1977
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781097 eV

  energy  without entropy=    -1823.36781097  energy(sigma->0) =    -1823.36781097
 
 d Force =-0.1550784E-05[-0.167E-05,-0.143E-05]  d Energy =-0.1958856E-04 0.180E-04
 d Force = 0.4487573E-03[ 0.448E-03, 0.449E-03]  d Ewald  = 0.4487574E-03-0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002948    0.001425
  FORCE total and by dimension    0.024679    0.002932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
    WAVPRE:  cpu time      0.4295: real time      0.4900
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135673.14 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6323
     LOOP+:  cpu time     34.2447: real time     34.5823


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1500
    SETDIJ:  cpu time      1.0167: real time      1.0214
     EDDAV:  cpu time      5.5255: real time      5.5707
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.8409: real time      6.8934

 eigenvalue-minimisations  :  3342
 total energy-change (2. order) : 0.1765928E-01  (-0.2286314E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689964 magnetization       0.0013091

  free energy =  -0.182334998978E+04  energy without entropy=  -0.182334998978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1677: real time      0.1689
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.7154: real time      0.7246
  RMM-DIIS:  cpu time      3.2074: real time      3.2347
    ORTHCH:  cpu time      0.1433: real time      0.1445
       DOS:  cpu time      0.0005: real time      0.0260
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3953: real time      5.4652

 eigenvalue-minimisations  :  3279
 total energy-change (2. order) :-0.1430217E-01  (-0.1430084E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702769 magnetization       0.0005853

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5743
  0.5743

  free energy =  -0.182336429195E+04  energy without entropy=  -0.182336429195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1634
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6375: real time      0.6430
  RMM-DIIS:  cpu time      3.4455: real time      3.4749
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1882: real time      0.1893
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5832: real time      5.6304

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.3058162E-02  (-0.2828129E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706504 magnetization       0.0000736

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5988
  0.5988  0.5988

  free energy =  -0.182336735011E+04  energy without entropy=  -0.182336735011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1685: real time      0.1698
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6396: real time      0.6452
  RMM-DIIS:  cpu time      2.8118: real time      2.8363
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9196: real time      4.9581

 eigenvalue-minimisations  :  2758
 total energy-change (2. order) :-0.3996951E-03  (-0.3595026E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711158 magnetization       0.0000034

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  0.8552  0.8552  0.5488

  free energy =  -0.182336774981E+04  energy without entropy=  -0.182336774981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0123: real time      1.0176
    EDDIAG:  cpu time      0.6412: real time      0.6469
  RMM-DIIS:  cpu time      2.4273: real time      2.4476
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3671: real time      4.4006

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.7656741E-04  (-0.7339415E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711158 magnetization       0.0000034

  free energy =  -0.182336782638E+04  energy without entropy=  -0.182336782638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1436
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7101: real time      1.7257
    FORCOR:  cpu time      1.1890: real time      1.1950
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782638 eV

  energy  without entropy=    -1823.36782638  energy(sigma->0) =    -1823.36782638
 
 d Force =-0.1575280E-05[-0.166E-05,-0.149E-05]  d Energy = 0.1540400E-04-0.170E-04
 d Force = 0.4355385E-03[ 0.435E-03, 0.436E-03]  d Ewald  = 0.4355384E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2118


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003032    0.001436
  FORCE total and by dimension    0.024873    0.003025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.951
    WAVPRE:  cpu time      0.4350: real time      0.4900
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135673.20 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6303: real time      0.6354
     LOOP+:  cpu time     32.5837: real time     32.9271


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1474
    SETDIJ:  cpu time      1.0152: real time      1.0203
     EDDAV:  cpu time      5.5538: real time      5.6078
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1512: real time      0.1522
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.8712: real time      6.9329

 eigenvalue-minimisations  :  3186
 total energy-change (2. order) : 0.1196008E-01  (-0.3893818E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716110 magnetization       0.0016493

  free energy =  -0.182335578973E+04  energy without entropy=  -0.182335578973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6467: real time      0.6521
  RMM-DIIS:  cpu time      3.2027: real time      3.2292
    ORTHCH:  cpu time      0.1394: real time      0.1408
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2973: real time      5.3379

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) :-0.9124900E-02  (-0.9125391E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712485 magnetization       0.0008121

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5768
  0.5768

  free energy =  -0.182336491463E+04  energy without entropy=  -0.182336491463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      3.4642: real time      3.4938
    ORTHCH:  cpu time      0.1412: real time      0.1425
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5470: real time      5.5906

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.2651735E-02  (-0.2506543E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707267 magnetization       0.0002046

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5780
  0.5780  0.5780

  free energy =  -0.182336756636E+04  energy without entropy=  -0.182336756636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6366: real time      0.6419
  RMM-DIIS:  cpu time      2.6186: real time      2.6408
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7018: real time      4.7374

 eigenvalue-minimisations  :  2546
 total energy-change (2. order) :-0.2165780E-03  (-0.1909105E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711673 magnetization       0.0001195

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  0.8496  0.8496  0.5492

  free energy =  -0.182336778294E+04  energy without entropy=  -0.182336778294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1514
    SETDIJ:  cpu time      1.0088: real time      1.0213
    EDDIAG:  cpu time      0.6378: real time      0.6433
  RMM-DIIS:  cpu time      2.3453: real time      2.3649
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2796: real time      4.3202

 eigenvalue-minimisations  :  2171
 total energy-change (2. order) :-0.5115615E-04  (-0.4912439E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711673 magnetization       0.0001195

  free energy =  -0.182336783410E+04  energy without entropy=  -0.182336783410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1420
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7155: real time      1.7287
    FORCOR:  cpu time      1.1893: real time      1.1954
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783410 eV

  energy  without entropy=    -1823.36783410  energy(sigma->0) =    -1823.36783410
 
 d Force =-0.1587767E-05[-0.169E-05,-0.148E-05]  d Energy = 0.7718561E-05-0.931E-05
 d Force = 0.4181929E-03[ 0.418E-03, 0.418E-03]  d Ewald  = 0.4181925E-03 0.407E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003099    0.001449
  FORCE total and by dimension    0.025105    0.003092
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.955
    WAVPRE:  cpu time      0.4257: real time      0.5347
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135673.39 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.7196: real time      0.7250
     LOOP+:  cpu time     32.2589: real time     32.6385


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1601: real time      0.1617
    SETDIJ:  cpu time      1.0230: real time      1.0281
     EDDAV:  cpu time      5.2021: real time      5.2509
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1486: real time      0.1495
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5374: real time      6.5938

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.8248578E-02  (-0.1728260E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720855 magnetization       0.0003724

  free energy =  -0.182335953436E+04  energy without entropy=  -0.182335953436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1963: real time      0.1977
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6512: real time      0.6570
  RMM-DIIS:  cpu time      3.1773: real time      3.2048
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3223: real time      5.3639

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.6134438E-02  (-0.6135393E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712266 magnetization       0.0004304

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5325
  0.5325

  free energy =  -0.182336566880E+04  energy without entropy=  -0.182336566880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1618
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.7117: real time      0.7178
  RMM-DIIS:  cpu time      3.4109: real time      3.4400
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5795: real time      5.6270

 eigenvalue-minimisations  :  3394
 total energy-change (2. order) :-0.1994900E-02  (-0.1934703E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706554 magnetization       0.0002301

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5192
  0.5192  0.5192

  free energy =  -0.182336766370E+04  energy without entropy=  -0.182336766370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.0116: real time      1.0167
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      2.5551: real time      2.5763
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4876: real time      4.5218

 eigenvalue-minimisations  :  2431
 total energy-change (2. order) :-0.1417264E-03  (-0.1328456E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706554 magnetization       0.0002301

  free energy =  -0.182336780543E+04  energy without entropy=  -0.182336780543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1431
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7205: real time      1.7344
    FORCOR:  cpu time      1.1903: real time      1.1967
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780543 eV

  energy  without entropy=    -1823.36780543  energy(sigma->0) =    -1823.36780543
 
 d Force =-0.1620956E-05[-0.172E-05,-0.152E-05]  d Energy =-0.2866940E-04 0.270E-04
 d Force = 0.3968954E-03[ 0.397E-03, 0.397E-03]  d Ewald  = 0.3968956E-03-0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2040: real time      1.2107


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003198    0.001463
  FORCE total and by dimension    0.025342    0.003184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.921 BETA=-0.924
    WAVPRE:  cpu time      0.4405: real time      0.5012
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135673.89 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6388: real time      0.6445
     LOOP+:  cpu time     27.4271: real time     27.7223


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time      1.2930: real time      1.3016
    SETDIJ:  cpu time      1.0282: real time      1.0339
     EDDAV:  cpu time      6.3148: real time      6.3678
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.7846: real time      8.8527

 eigenvalue-minimisations  :  3882
 total energy-change (2. order) : 0.2983457E-01  (-0.7461386E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703587 magnetization      -0.0004186

  free energy =  -0.182333782913E+04  energy without entropy=  -0.182333782913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6490: real time      0.6546
  RMM-DIIS:  cpu time      3.3340: real time      3.3625
    ORTHCH:  cpu time      0.1419: real time      0.1433
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4314: real time      5.4740

 eigenvalue-minimisations  :  3418
 total energy-change (2. order) :-0.2371843E-01  (-0.2372012E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699087 magnetization       0.0007594

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5204
  0.5204

  free energy =  -0.182336154755E+04  energy without entropy=  -0.182336154755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.6765: real time      0.6821
  RMM-DIIS:  cpu time      3.4628: real time      3.4932
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5868: real time      5.6312

 eigenvalue-minimisations  :  3553
 total energy-change (2. order) :-0.5525855E-02  (-0.5279853E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697247 magnetization       0.0005759

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5331
  0.5331  0.5331

  free energy =  -0.182336707341E+04  energy without entropy=  -0.182336707341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6400: real time      0.6458
  RMM-DIIS:  cpu time      2.9226: real time      2.9475
    ORTHCH:  cpu time      0.1420: real time      0.1431
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0126: real time      5.0514

 eigenvalue-minimisations  :  2875
 total energy-change (2. order) :-0.6354136E-03  (-0.6047012E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703316 magnetization       0.0004438

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6933  0.6933  0.4607

  free energy =  -0.182336770882E+04  energy without entropy=  -0.182336770882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6385: real time      0.6445
  RMM-DIIS:  cpu time      2.5051: real time      2.5260
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.4417: real time      4.4759

 eigenvalue-minimisations  :  2395
 total energy-change (2. order) :-0.1090814E-03  (-0.1068087E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703316 magnetization       0.0004438

  free energy =  -0.182336781790E+04  energy without entropy=  -0.182336781790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0491: real time      0.0494
    FORNL :  cpu time      1.7216: real time      1.7363
    FORCOR:  cpu time      1.2240: real time      1.2305
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781790 eV

  energy  without entropy=    -1823.36781790  energy(sigma->0) =    -1823.36781790
 
 d Force =-0.1685954E-05[-0.182E-05,-0.156E-05]  d Energy = 0.1247790E-04-0.142E-04
 d Force = 0.3719823E-03[ 0.372E-03, 0.372E-03]  d Ewald  = 0.3719825E-03-0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003260    0.001486
  FORCE total and by dimension    0.025733    0.003031
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.18E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.927 BETA=-0.931
    WAVPRE:  cpu time      0.4430: real time      0.5014
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135674.52 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6813: real time      0.6868
     LOOP+:  cpu time     34.8389: real time     35.1992


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2070: real time      0.2094
    SETDIJ:  cpu time      1.0163: real time      1.0214
     EDDAV:  cpu time      5.1282: real time      5.1703
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.5013: real time      6.5518

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.3809000E-02  (-0.1037874E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6724489 magnetization       0.0003485

  free energy =  -0.182336389982E+04  energy without entropy=  -0.182336389982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1676: real time      0.1688
    SETDIJ:  cpu time      1.0135: real time      1.0187
    EDDIAG:  cpu time      0.6474: real time      0.6530
  RMM-DIIS:  cpu time      3.2537: real time      3.2848
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3682: real time      5.4133

 eigenvalue-minimisations  :  3235
 total energy-change (2. order) :-0.2876035E-02  (-0.2874238E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716194 magnetization       0.0001876

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286

  free energy =  -0.182336677586E+04  energy without entropy=  -0.182336677586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1653: real time      0.1710
    SETDIJ:  cpu time      1.0124: real time      1.0172
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      3.3660: real time      3.3963
    ORTHCH:  cpu time      0.1391: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4687: real time      5.5169

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.9814546E-03  (-0.9588464E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710417 magnetization       0.0001218

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6161
  0.6161  0.6161

  free energy =  -0.182336775731E+04  energy without entropy=  -0.182336775731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0113: real time      1.0163
    EDDIAG:  cpu time      0.6354: real time      0.6408
  RMM-DIIS:  cpu time      2.4461: real time      2.4666
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3788: real time      4.4119

 eigenvalue-minimisations  :  2313
 total energy-change (2. order) :-0.6785744E-04  (-0.6498913E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710417 magnetization       0.0001218

  free energy =  -0.182336782517E+04  energy without entropy=  -0.182336782517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1433: real time      0.1442
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7114: real time      1.7246
    FORCOR:  cpu time      1.1899: real time      1.1957
    FORHAR:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782517 eV

  energy  without entropy=    -1823.36782517  energy(sigma->0) =    -1823.36782517
 
 d Force =-0.1730661E-05[-0.181E-05,-0.165E-05]  d Energy = 0.7265480E-05-0.900E-05
 d Force = 0.3415828E-03[ 0.341E-03, 0.342E-03]  d Ewald  = 0.3415827E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003307    0.001510
  FORCE total and by dimension    0.026157    0.003012
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.962
    WAVPRE:  cpu time     12.5660: real time     13.0245
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135674.58 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6831: real time      0.6894
     LOOP+:  cpu time     39.3896: real time     40.0800


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1522
    SETDIJ:  cpu time      1.0161: real time      1.0211
     EDDAV:  cpu time      4.9828: real time      5.0259
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.2992: real time      6.3497

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.3354159E-02  (-0.9776280E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6727988 magnetization       0.0004550

  free energy =  -0.182336440315E+04  energy without entropy=  -0.182336440315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6462: real time      0.6517
  RMM-DIIS:  cpu time      3.1424: real time      3.1688
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2326: real time      5.2729

 eigenvalue-minimisations  :  3177
 total energy-change (2. order) :-0.2553255E-02  (-0.2551425E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6718237 magnetization       0.0004613

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.182336695641E+04  energy without entropy=  -0.182336695641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6369: real time      0.6423
  RMM-DIIS:  cpu time      3.2616: real time      3.2896
    ORTHCH:  cpu time      0.1766: real time      0.1778
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3872: real time      5.4292

 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.8009598E-03  (-0.7673780E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711456 magnetization       0.0001616

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186  0.6186

  free energy =  -0.182336775737E+04  energy without entropy=  -0.182336775737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2085: real time      0.2101
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6344: real time      0.6399
  RMM-DIIS:  cpu time      2.3830: real time      2.4290
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3759: real time      4.4347

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.6614017E-04  (-0.5985164E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711456 magnetization       0.0001616

  free energy =  -0.182336782351E+04  energy without entropy=  -0.182336782351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7316: real time      1.7451
    FORCOR:  cpu time      1.1886: real time      1.1945
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0024: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782351 eV

  energy  without entropy=    -1823.36782351  energy(sigma->0) =    -1823.36782351
 
 d Force =-0.1769781E-05[-0.189E-05,-0.165E-05]  d Energy =-0.1662156E-05-0.108E-06
 d Force = 0.3082452E-03[ 0.308E-03, 0.308E-03]  d Ewald  = 0.3082453E-03-0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2181


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003324    0.001526
  FORCE total and by dimension    0.026429    0.003024
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.899 BETA=-0.905
    WAVPRE:  cpu time      0.4314: real time      0.4865
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135674.70 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6368: real time      0.6421
     LOOP+:  cpu time     26.7974: real time     27.0916


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0147: real time      1.0198
     EDDAV:  cpu time      5.2472: real time      5.2932
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5591: real time      6.6129

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.4885966E-02  (-0.1029137E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6716647 magnetization       0.0003504

  free energy =  -0.182336287140E+04  energy without entropy=  -0.182336287140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1885: real time      0.1942
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6513: real time      0.6567
  RMM-DIIS:  cpu time      3.0797: real time      3.1062
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2175: real time      5.2623

 eigenvalue-minimisations  :  3157
 total energy-change (2. order) :-0.3670244E-02  (-0.3669849E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6711830 magnetization       0.0003692

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.5612

  free energy =  -0.182336654165E+04  energy without entropy=  -0.182336654165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      2.2614: real time      2.2729
    EDDIAG:  cpu time      0.6348: real time      0.6402
  RMM-DIIS:  cpu time      3.2174: real time      3.2459
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5459: real time      6.5944

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.1158962E-02  (-0.1108693E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707883 magnetization       0.0000945

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.5491  0.5491

  free energy =  -0.182336770061E+04  energy without entropy=  -0.182336770061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0119: real time      1.0169
    EDDIAG:  cpu time      0.8587: real time      0.8651
  RMM-DIIS:  cpu time      2.5088: real time      2.5407
    ORTHCH:  cpu time      0.2390: real time      0.2445
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7651: real time      4.8152

 eigenvalue-minimisations  :  2329
 total energy-change (2. order) :-0.1072775E-03  (-0.9768936E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707883 magnetization       0.0000945

  free energy =  -0.182336780789E+04  energy without entropy=  -0.182336780789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1476: real time      0.1528
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7129: real time      1.7263
    FORCOR:  cpu time      1.1882: real time      1.1941
    FORHAR:  cpu time      0.0627: real time      0.0629
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780789 eV

  energy  without entropy=    -1823.36780789  energy(sigma->0) =    -1823.36780789
 
 d Force =-0.1825573E-05[-0.192E-05,-0.173E-05]  d Energy =-0.1562224E-04 0.138E-04
 d Force = 0.2716856E-03[ 0.272E-03, 0.272E-03]  d Ewald  = 0.2716855E-03 0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003369    0.001560
  FORCE total and by dimension    0.027026    0.002948
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.947
    WAVPRE:  cpu time      0.4393: real time      0.4914
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135674.64 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6297: real time      0.6346
     LOOP+:  cpu time     28.5780: real time     28.8940


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1486
    SETDIJ:  cpu time      1.0146: real time      1.0196
     EDDAV:  cpu time      5.2513: real time      5.2959
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1488: real time      0.1497
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      6.5653: real time      6.6181

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.3583315E-02  (-0.8476575E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6715979 magnetization       0.0002204

  free energy =  -0.182336411729E+04  energy without entropy=  -0.182336411729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0117: real time      1.0167
    EDDIAG:  cpu time      0.6457: real time      0.6511
  RMM-DIIS:  cpu time      3.0750: real time      3.1020
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1660: real time      5.2065

 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.2761613E-02  (-0.2761307E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6713865 magnetization       0.0001258

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5659
  0.5659

  free energy =  -0.182336687891E+04  energy without entropy=  -0.182336687891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      3.3120: real time      3.3413
    ORTHCH:  cpu time      0.1279: real time      0.1435
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3881: real time      5.4454

 eigenvalue-minimisations  :  3287
 total energy-change (2. order) :-0.8674401E-03  (-0.8392501E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6710874 magnetization       0.0000461

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5605
  0.5605  0.5605

  free energy =  -0.182336774635E+04  energy without entropy=  -0.182336774635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6385: real time      0.6440
  RMM-DIIS:  cpu time      2.5234: real time      2.5443
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4587: real time      4.4923

 eigenvalue-minimisations  :  2299
 total energy-change (2. order) :-0.7036739E-04  (-0.6556450E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6710874 magnetization       0.0000461

  free energy =  -0.182336781671E+04  energy without entropy=  -0.182336781671E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0496: real time      0.0499
    FORNL :  cpu time      1.7190: real time      1.7329
    FORCOR:  cpu time      1.1852: real time      1.1983
    FORHAR:  cpu time      0.0618: real time      0.0620
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781671 eV

  energy  without entropy=    -1823.36781671  energy(sigma->0) =    -1823.36781671
 
 d Force =-0.1864117E-05[-0.197E-05,-0.176E-05]  d Energy = 0.8827672E-05-0.107E-04
 d Force = 0.2332271E-03[ 0.233E-03, 0.233E-03]  d Ewald  = 0.2332271E-03-0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003377    0.001594
  FORCE total and by dimension    0.027611    0.002822
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.955
    WAVPRE:  cpu time      0.4425: real time      0.4969
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135674.45 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6313: real time      0.6365
     LOOP+:  cpu time     27.0683: real time     27.3608


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1475
    SETDIJ:  cpu time      1.0137: real time      1.0188
     EDDAV:  cpu time      5.0335: real time      5.0776
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1665: real time      0.1676
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.3633: real time      6.4153

 eigenvalue-minimisations  :  3012
 total energy-change (2. order) : 0.4850054E-02  (-0.6572595E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6719518 magnetization       0.0006495

  free energy =  -0.182336289629E+04  energy without entropy=  -0.182336289629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6451: real time      0.6508
  RMM-DIIS:  cpu time      3.1009: real time      3.1269
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1489: real time      0.1500
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1953: real time      5.2354

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.3678040E-02  (-0.3677923E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715590 magnetization       0.0002169

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  0.5625

  free energy =  -0.182336657433E+04  energy without entropy=  -0.182336657433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1678: real time      0.1731
    SETDIJ:  cpu time      1.0120: real time      1.0168
    EDDIAG:  cpu time      0.6385: real time      0.6439
  RMM-DIIS:  cpu time      3.3200: real time      3.3487
    ORTHCH:  cpu time      0.1368: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4221: real time      5.4685

 eigenvalue-minimisations  :  3311
 total energy-change (2. order) :-0.1116722E-02  (-0.1073639E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6710502 magnetization       0.0000493

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5407
  0.5407  0.5407

  free energy =  -0.182336769105E+04  energy without entropy=  -0.182336769105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1508
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6366: real time      0.6421
  RMM-DIIS:  cpu time      2.4678: real time      2.4886
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4042: real time      4.4378

 eigenvalue-minimisations  :  2325
 total energy-change (2. order) :-0.1122960E-03  (-0.1043812E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6710502 magnetization       0.0000493

  free energy =  -0.182336780335E+04  energy without entropy=  -0.182336780335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1434: real time      0.1443
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7333: real time      1.7468
    FORCOR:  cpu time      1.1949: real time      1.2010
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780335 eV

  energy  without entropy=    -1823.36780335  energy(sigma->0) =    -1823.36780335
 
 d Force =-0.1930496E-05[-0.205E-05,-0.181E-05]  d Energy =-0.1336389E-04 0.114E-04
 d Force = 0.1923160E-03[ 0.192E-03, 0.192E-03]  d Ewald  = 0.1923164E-03-0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003409    0.001637
  FORCE total and by dimension    0.028349    0.002792
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.959
    WAVPRE:  cpu time      0.4454: real time      0.5036
    FEWALD:  cpu time      0.0399: real time      0.0401

 real space projection operators:
  total allocation   :     135674.14 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6362: real time      0.6414
     LOOP+:  cpu time     26.9412: real time     27.2169


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1471
    SETDIJ:  cpu time      1.0137: real time      1.0187
     EDDAV:  cpu time      5.1192: real time      5.1623
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.4293: real time      6.4798

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.6577994E-02  (-0.1625707E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6719098 magnetization       0.0006838

  free energy =  -0.182336111306E+04  energy without entropy=  -0.182336111306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1474
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6436: real time      0.6491
  RMM-DIIS:  cpu time      3.1276: real time      3.1539
    ORTHCH:  cpu time      0.1401: real time      0.1428
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2183: real time      5.2608

 eigenvalue-minimisations  :  3130
 total energy-change (2. order) :-0.4887120E-02  (-0.4886518E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6713748 magnetization       0.0005773

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  0.5704

  free energy =  -0.182336600018E+04  energy without entropy=  -0.182336600018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0118: real time      1.0169
    EDDIAG:  cpu time      0.6348: real time      0.6404
  RMM-DIIS:  cpu time      3.1669: real time      3.1958
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2465: real time      5.2893

 eigenvalue-minimisations  :  3154
 total energy-change (2. order) :-0.1639898E-02  (-0.1573171E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708864 magnetization       0.0001557

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5437
  0.5437  0.5437

  free energy =  -0.182336764008E+04  energy without entropy=  -0.182336764008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0123: real time      1.0176
    EDDIAG:  cpu time      0.6339: real time      0.6394
  RMM-DIIS:  cpu time      2.5021: real time      2.5232
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4338: real time      4.4681

 eigenvalue-minimisations  :  2374
 total energy-change (2. order) :-0.1497924E-03  (-0.1382933E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708864 magnetization       0.0001557

  free energy =  -0.182336778987E+04  energy without entropy=  -0.182336778987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0504: real time      0.0507
    FORNL :  cpu time      1.7172: real time      1.7322
    FORCOR:  cpu time      1.1911: real time      1.1977
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778987 eV

  energy  without entropy=    -1823.36778987  energy(sigma->0) =    -1823.36778987
 
 d Force =-0.1985118E-05[-0.209E-05,-0.188E-05]  d Energy =-0.1347911E-04 0.115E-04
 d Force = 0.1485313E-03[ 0.148E-03, 0.149E-03]  d Ewald  = 0.1485312E-03 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2112


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003438    0.001682
  FORCE total and by dimension    0.029135    0.002899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.960
    WAVPRE:  cpu time      0.4965: real time      0.5538
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135673.77 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6979: real time      0.7034
     LOOP+:  cpu time     26.9431: real time     27.2181


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1512
    SETDIJ:  cpu time      1.0162: real time      1.0212
     EDDAV:  cpu time      5.2848: real time      5.3290
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1436: real time      0.1446
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5977: real time      6.6495

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.2762248E-02  (-0.9296047E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6716290 magnetization       0.0003319

  free energy =  -0.182336487783E+04  energy without entropy=  -0.182336487783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0118: real time      1.0174
    EDDIAG:  cpu time      0.6527: real time      0.6583
  RMM-DIIS:  cpu time      3.0405: real time      3.0677
    ORTHCH:  cpu time      0.1727: real time      0.1744
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1685: real time      0.1695
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1960: real time      5.2383

 eigenvalue-minimisations  :  3095
 total energy-change (2. order) :-0.2248442E-02  (-0.2247284E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6714529 magnetization       0.0002300

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.182336712627E+04  energy without entropy=  -0.182336712627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1501
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.7074: real time      0.7132
  RMM-DIIS:  cpu time      3.0751: real time      3.1013
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1459: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2301: real time      5.2714

 eigenvalue-minimisations  :  3055
 total energy-change (2. order) :-0.6161961E-03  (-0.5871490E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6712218 magnetization       0.0000886

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6153
  0.6153  0.6153

  free energy =  -0.182336774247E+04  energy without entropy=  -0.182336774247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0119: real time      1.0171
    EDDIAG:  cpu time      0.6406: real time      0.6461
  RMM-DIIS:  cpu time      2.4120: real time      2.4339
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.3503: real time      4.3851

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.7028411E-04  (-0.6363108E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6712218 magnetization       0.0000886

  free energy =  -0.182336781275E+04  energy without entropy=  -0.182336781275E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0492: real time      0.0495
    FORNL :  cpu time      1.7114: real time      1.7250
    FORCOR:  cpu time      1.1887: real time      1.1953
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781275 eV

  energy  without entropy=    -1823.36781275  energy(sigma->0) =    -1823.36781275
 
 d Force =-0.2018825E-05[-0.213E-05,-0.191E-05]  d Energy = 0.2288142E-04-0.249E-04
 d Force = 0.1035230E-03[ 0.103E-03, 0.104E-03]  d Ewald  = 0.1035229E-03 0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003408    0.001720
  FORCE total and by dimension    0.029785    0.002890
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.959
    WAVPRE:  cpu time      0.4355: real time      0.4943
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135674.08 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6288: real time      0.6339
     LOOP+:  cpu time     26.8786: real time     27.1507


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0142: real time      1.0194
     EDDAV:  cpu time      5.4267: real time      5.4707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.7372: real time      6.7887

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.1866191E-02  (-0.5535986E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6721605 magnetization       0.0002522

  free energy =  -0.182336587628E+04  energy without entropy=  -0.182336587628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1510
    SETDIJ:  cpu time      1.0126: real time      1.0179
    EDDIAG:  cpu time      0.6478: real time      0.6534
  RMM-DIIS:  cpu time      2.9742: real time      3.0004
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0702: real time      5.1107

 eigenvalue-minimisations  :  3022
 total energy-change (2. order) :-0.1426466E-02  (-0.1425394E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6716479 magnetization       0.0001957

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107

  free energy =  -0.182336730274E+04  energy without entropy=  -0.182336730274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1495
    SETDIJ:  cpu time      1.0122: real time      1.0177
    EDDIAG:  cpu time      0.6396: real time      0.6456
  RMM-DIIS:  cpu time      3.0996: real time      3.1265
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0024: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time      5.1851: real time      5.2548

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.4646216E-03  (-0.4377380E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6712707 magnetization       0.0000529

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6210
  0.6210  0.6210

  free energy =  -0.182336776736E+04  energy without entropy=  -0.182336776736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1528
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6366: real time      0.6425
  RMM-DIIS:  cpu time      2.2845: real time      2.3037
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2204: real time      4.2570

 eigenvalue-minimisations  :  2084
 total energy-change (2. order) :-0.4849049E-04  (-0.4307850E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6712707 magnetization       0.0000529

  free energy =  -0.182336781585E+04  energy without entropy=  -0.182336781585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7174: real time      1.7321
    FORCOR:  cpu time      1.1904: real time      1.1968
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781585 eV

  energy  without entropy=    -1823.36781585  energy(sigma->0) =    -1823.36781585
 
 d Force =-0.2067357E-05[-0.219E-05,-0.194E-05]  d Energy = 0.3103371E-05-0.517E-05
 d Force = 0.5777465E-04[ 0.576E-04, 0.579E-04]  d Ewald  = 0.5777426E-04 0.386E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003473    0.001771
  FORCE total and by dimension    0.030682    0.002884
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.978
    WAVPRE:  cpu time      0.4263: real time      0.5298
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135674.14 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6334: real time      0.6386
     LOOP+:  cpu time     26.6955: real time     27.0430


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0149: real time      1.0200
     EDDAV:  cpu time      5.1763: real time      5.2195
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4898: real time      6.5408

 eigenvalue-minimisations  :  3042
 total energy-change (2. order) : 0.8464743E-03  (-0.2751786E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6718290 magnetization       0.0006715

  free energy =  -0.182336692089E+04  energy without entropy=  -0.182336692089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1476
    SETDIJ:  cpu time      1.0138: real time      1.0191
    EDDIAG:  cpu time      0.7104: real time      0.7264
  RMM-DIIS:  cpu time      2.8764: real time      2.9015
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1480: real time      0.1497
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0347: real time      5.0855

 eigenvalue-minimisations  :  2889
 total energy-change (2. order) :-0.6865158E-03  (-0.6861593E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6715420 magnetization       0.0003999

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107

  free energy =  -0.182336760741E+04  energy without entropy=  -0.182336760741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0124: real time      1.0179
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      2.7879: real time      2.8121
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7240: real time      4.7615

 eigenvalue-minimisations  :  2619
 total energy-change (2. order) :-0.1898930E-03  (-0.1787351E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6715420 magnetization       0.0003999

  free energy =  -0.182336779730E+04  energy without entropy=  -0.182336779730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7779: real time      1.7959
    FORCOR:  cpu time      1.1914: real time      1.1977
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779730 eV

  energy  without entropy=    -1823.36779730  energy(sigma->0) =    -1823.36779730
 
 d Force =-0.2135720E-05[-0.228E-05,-0.200E-05]  d Energy =-0.1855595E-04 0.164E-04
 d Force = 0.1135700E-04[ 0.112E-04, 0.115E-04]  d Ewald  = 0.1135701E-04 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003464    0.001830
  FORCE total and by dimension    0.031689    0.002892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.4370: real time      0.4891
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135670.91 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6287: real time      0.6344
     LOOP+:  cpu time     21.7967: real time     22.0469


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1518
    SETDIJ:  cpu time      1.0154: real time      1.0206
     EDDAV:  cpu time      5.1379: real time      5.1818
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.4555: real time      6.5071

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.1809284E-01  (-0.2213525E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6705331 magnetization       0.0021725

  free energy =  -0.182334951457E+04  energy without entropy=  -0.182334951457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1708: real time      0.1764
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6511: real time      0.6567
  RMM-DIIS:  cpu time      4.0239: real time      4.0835
    ORTHCH:  cpu time      0.1440: real time      0.1450
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1531: real time      0.1540
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.1614: real time      6.2395

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1446205E-01  (-0.1446379E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6707659 magnetization       0.0010880

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5049
  0.5049

  free energy =  -0.182336397662E+04  energy without entropy=  -0.182336397662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1843: real time      0.1877
    SETDIJ:  cpu time      1.0142: real time      1.0198
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      3.2696: real time      3.2981
    ORTHCH:  cpu time      0.1399: real time      0.6028
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3967: real time      5.9034

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.3289920E-02  (-0.3079044E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6705989 magnetization       0.0004493

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  0.5547  0.5547

  free energy =  -0.182336726654E+04  energy without entropy=  -0.182336726654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6378: real time      0.6435
  RMM-DIIS:  cpu time      2.7193: real time      2.7423
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8054: real time      4.8427

 eigenvalue-minimisations  :  2590
 total energy-change (2. order) :-0.4461019E-03  (-0.3998816E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709564 magnetization       0.0002695

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6959  0.6959  0.4608

  free energy =  -0.182336771264E+04  energy without entropy=  -0.182336771264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6502: real time      0.6584
  RMM-DIIS:  cpu time      2.3884: real time      2.4096
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3361: real time      4.3726

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.8857084E-04  (-0.8383272E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709564 magnetization       0.0002695

  free energy =  -0.182336780122E+04  energy without entropy=  -0.182336780122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1441
    FORLOC:  cpu time      0.0543: real time      0.0545
    FORNL :  cpu time      1.7173: real time      1.7308
    FORCOR:  cpu time      1.1887: real time      1.1953
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780122 eV

  energy  without entropy=    -1823.36780122  energy(sigma->0) =    -1823.36780122
 
 d Force =-0.2112849E-05[-0.216E-05,-0.206E-05]  d Energy = 0.3917055E-05-0.603E-05
 d Force =-0.3393519E-04[-0.341E-04,-0.338E-04]  d Ewald  =-0.3393504E-04-0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004277    0.001920
  FORCE total and by dimension    0.033250    0.003150
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.17E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.975
    WAVPRE:  cpu time      0.4373: real time      0.4990
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135667.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6300: real time      0.6353
     LOOP+:  cpu time     32.6452: real time     33.4730


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0160: real time      1.0211
     EDDAV:  cpu time      8.5747: real time      8.6467
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1695: real time      0.1705
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      9.9144: real time      9.9941

 eigenvalue-minimisations  :  5934
 total energy-change (2. order) : 0.9102471E-01  (-0.5160679E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6599790 magnetization      -0.0014339

  free energy =  -0.182327668793E+04  energy without entropy=  -0.182327668793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6451: real time      0.6505
  RMM-DIIS:  cpu time      3.3577: real time      3.3948
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4491: real time      5.4996

 eigenvalue-minimisations  :  3423
 total energy-change (2. order) :-0.7630582E-01  (-0.7630750E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6681781 magnetization      -0.0012702

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4840
  0.4840

  free energy =  -0.182335299375E+04  energy without entropy=  -0.182335299375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1491
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6368: real time      0.6424
  RMM-DIIS:  cpu time      3.4933: real time      3.5245
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5766: real time      5.6218

 eigenvalue-minimisations  :  3601
 total energy-change (2. order) :-0.1256608E-01  (-0.1157330E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6707902 magnetization      -0.0005931

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  0.5726  0.5726

  free energy =  -0.182336555983E+04  energy without entropy=  -0.182336555983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0087: real time      1.0182
    EDDIAG:  cpu time      0.6385: real time      0.6442
  RMM-DIIS:  cpu time      3.3242: real time      3.3538
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4044: real time      5.4524

 eigenvalue-minimisations  :  3341
 total energy-change (2. order) :-0.1965594E-02  (-0.1869553E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6711812 magnetization      -0.0002885

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  0.6925  0.6925  0.4521

  free energy =  -0.182336752543E+04  energy without entropy=  -0.182336752543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6394: real time      0.6450
  RMM-DIIS:  cpu time      2.6863: real time      2.7097
    ORTHCH:  cpu time      0.1372: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1509: real time      0.1524
    MIXING:  cpu time      0.0027: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7769: real time      4.8155

 eigenvalue-minimisations  :  2681
 total energy-change (2. order) :-0.2427098E-03  (-0.2352843E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715205 magnetization      -0.0001701

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  0.9309  0.9309  0.4998  0.4998

  free energy =  -0.182336776814E+04  energy without entropy=  -0.182336776814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6390: real time      0.6447
  RMM-DIIS:  cpu time      2.3294: real time      2.3495
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2674: real time      4.3004

 eigenvalue-minimisations  :  2198
 total energy-change (2. order) :-0.4200226E-04  (-0.3934602E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715205 magnetization      -0.0001701

  free energy =  -0.182336781014E+04  energy without entropy=  -0.182336781014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1440
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7102: real time      1.7242
    FORCOR:  cpu time      1.1911: real time      1.1971
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781014 eV

  energy  without entropy=    -1823.36781014  energy(sigma->0) =    -1823.36781014
 
 d Force =-0.2074909E-05[-0.221E-05,-0.194E-05]  d Energy = 0.8923867E-05-0.110E-04
 d Force =-0.7890158E-04[-0.790E-04,-0.788E-04]  d Ewald  =-0.7890166E-04 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004263    0.002017
  FORCE total and by dimension    0.034931    0.003168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time     12.6520: real time     13.1327
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135666.90 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6552: real time      0.6604
     LOOP+:  cpu time     53.1314: real time     53.9493


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1497
    SETDIJ:  cpu time      1.0166: real time      1.0219
     EDDAV:  cpu time      5.1482: real time      5.1911
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1469: real time      0.1477
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.4623: real time      6.5153

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.7692785E-02  (-0.1228791E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6723933 magnetization      -0.0006346

  free energy =  -0.182336007535E+04  energy without entropy=  -0.182336007535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0140: real time      1.0196
    EDDIAG:  cpu time      0.6470: real time      0.6526
  RMM-DIIS:  cpu time      3.1565: real time      3.1835
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2502: real time      5.2916

 eigenvalue-minimisations  :  3236
 total energy-change (2. order) :-0.5728986E-02  (-0.5726273E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715167 magnetization       0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.6241

  free energy =  -0.182336580434E+04  energy without entropy=  -0.182336580434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0124: real time      1.0178
    EDDIAG:  cpu time      0.6357: real time      0.6413
  RMM-DIIS:  cpu time      3.4041: real time      3.4339
    ORTHCH:  cpu time      0.1368: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4827: real time      5.5273

 eigenvalue-minimisations  :  3391
 total energy-change (2. order) :-0.1847859E-02  (-0.1781340E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708402 magnetization       0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403  0.6403

  free energy =  -0.182336765220E+04  energy without entropy=  -0.182336765220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0111: real time      1.0164
    EDDIAG:  cpu time      0.8185: real time      0.8253
  RMM-DIIS:  cpu time      2.5129: real time      2.5346
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6271: real time      4.6632

 eigenvalue-minimisations  :  2391
 total energy-change (2. order) :-0.1292548E-03  (-0.1181024E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708402 magnetization       0.0000050

  free energy =  -0.182336778145E+04  energy without entropy=  -0.182336778145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0485: real time      0.0492
    FORNL :  cpu time      1.7218: real time      1.7352
    FORCOR:  cpu time      1.1922: real time      1.1984
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778145 eV

  energy  without entropy=    -1823.36778145  energy(sigma->0) =    -1823.36778145
 
 d Force =-0.2032716E-05[-0.210E-05,-0.196E-05]  d Energy =-0.2868762E-04 0.267E-04
 d Force =-0.1210895E-03[-0.121E-03,-0.121E-03]  d Ewald  =-0.1210895E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004330    0.002055
  FORCE total and by dimension    0.035586    0.003187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367781  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.977
    WAVPRE:  cpu time      0.4298: real time      0.4853
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135666.52 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6303: real time      0.6363
     LOOP+:  cpu time     27.3077: real time     27.5856


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0157: real time      1.0212
     EDDAV:  cpu time      5.3884: real time      5.4373
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.7040: real time      6.7610

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) : 0.7977262E-02  (-0.3145783E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6725648 magnetization       0.0009298

  free energy =  -0.182335967493E+04  energy without entropy=  -0.182335967493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1504
    SETDIJ:  cpu time      1.0117: real time      1.0171
    EDDIAG:  cpu time      0.6514: real time      0.6577
  RMM-DIIS:  cpu time      3.1473: real time      3.3009
    ORTHCH:  cpu time      0.2441: real time      0.2455
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1766: real time      0.1777
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3841: real time      5.5531

 eigenvalue-minimisations  :  3159
 total energy-change (2. order) :-0.5917176E-02  (-0.5916874E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6714839 magnetization       0.0008900

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  0.6089

  free energy =  -0.182336559211E+04  energy without entropy=  -0.182336559211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time      0.5868: real time      0.5895
    SETDIJ:  cpu time      1.7468: real time      1.7551
    EDDIAG:  cpu time      0.6345: real time      0.6401
  RMM-DIIS:  cpu time      3.3029: real time      3.3315
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5553: real time      6.6026

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2050449E-02  (-0.1997064E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707024 magnetization       0.0003226

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5581
  0.5581  0.5581

  free energy =  -0.182336764256E+04  energy without entropy=  -0.182336764256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1708: real time      0.1766
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      2.4914: real time      2.5319
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4558: real time      4.5137

 eigenvalue-minimisations  :  2370
 total energy-change (2. order) :-0.1350689E-03  (-0.1266200E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707024 magnetization       0.0003226

  free energy =  -0.182336777763E+04  energy without entropy=  -0.182336777763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7348: real time      1.7482
    FORCOR:  cpu time      1.1909: real time      1.1968
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777763 eV

  energy  without entropy=    -1823.36777763  energy(sigma->0) =    -1823.36777763
 
 d Force =-0.1904467E-05[-0.196E-05,-0.184E-05]  d Energy =-0.3823792E-05 0.192E-05
 d Force =-0.1632249E-03[-0.163E-03,-0.163E-03]  d Ewald  =-0.1632250E-03 0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2056: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004303    0.002083
  FORCE total and by dimension    0.036086    0.003168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367778  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.967
    WAVPRE:  cpu time      0.4301: real time      0.4866
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135665.99 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6282: real time      0.6332
     LOOP+:  cpu time     28.5943: real time     29.0185


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0153: real time      1.0203
     EDDAV:  cpu time      5.2421: real time      5.2889
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.5543: real time      6.6088

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.1016547E-01  (-0.1538617E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6719426 magnetization       0.0012791

  free energy =  -0.182335747709E+04  energy without entropy=  -0.182335747709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1507
    SETDIJ:  cpu time      1.0126: real time      1.0180
    EDDIAG:  cpu time      0.6468: real time      0.6523
  RMM-DIIS:  cpu time      3.0159: real time      3.0421
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1089: real time      5.1495

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.7803180E-02  (-0.7802752E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6710987 magnetization       0.0011865

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  0.5547

  free energy =  -0.182336528027E+04  energy without entropy=  -0.182336528027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1511: real time      0.1530
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6383: real time      0.6439
  RMM-DIIS:  cpu time      3.1702: real time      3.1980
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1461: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2586: real time      5.3010

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.2260557E-02  (-0.2205133E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6704990 magnetization       0.0005395

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5472
  0.5472  0.5472

  free energy =  -0.182336754083E+04  energy without entropy=  -0.182336754083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.7030: real time      0.7087
  RMM-DIIS:  cpu time      2.6258: real time      2.6487
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7745: real time      4.8117

 eigenvalue-minimisations  :  2481
 total energy-change (2. order) :-0.2319925E-03  (-0.2227957E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6708542 magnetization       0.0003970

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.7823  0.7823  0.5207

  free energy =  -0.182336777282E+04  energy without entropy=  -0.182336777282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.0257: real time      1.0364
    EDDIAG:  cpu time      0.6396: real time      0.6453
  RMM-DIIS:  cpu time      2.2700: real time      2.2897
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2190: real time      4.2572

 eigenvalue-minimisations  :  2035
 total energy-change (2. order) :-0.3629513E-04  (-0.3617482E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6708542 magnetization       0.0003970

  free energy =  -0.182336780912E+04  energy without entropy=  -0.182336780912E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1743: real time      0.1753
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7113: real time      1.7243
    FORCOR:  cpu time      1.1894: real time      1.1961
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780912 eV

  energy  without entropy=    -1823.36780912  energy(sigma->0) =    -1823.36780912
 
 d Force =-0.1770069E-05[-0.184E-05,-0.170E-05]  d Energy = 0.3148921E-04-0.333E-04
 d Force =-0.2029439E-03[-0.203E-03,-0.203E-03]  d Ewald  =-0.2029441E-03 0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004384    0.002118
  FORCE total and by dimension    0.036691    0.003274
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367779 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
    WAVPRE:  cpu time      0.4341: real time      0.4922
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135665.12 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6799: real time      0.6851
     LOOP+:  cpu time     31.4738: real time     31.7921


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1482
    SETDIJ:  cpu time      1.0161: real time      1.0212
     EDDAV:  cpu time      5.1049: real time      5.1464
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.4179: real time      6.4672

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.8134746E-02  (-0.1041124E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6719352 magnetization       0.0005712

  free energy =  -0.182335963808E+04  energy without entropy=  -0.182335963808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6482: real time      0.6537
  RMM-DIIS:  cpu time      3.0675: real time      3.0946
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1587: real time      5.1995

 eigenvalue-minimisations  :  3089
 total energy-change (2. order) :-0.6152441E-02  (-0.6153128E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715038 magnetization       0.0006765

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5492
  0.5492

  free energy =  -0.182336579052E+04  energy without entropy=  -0.182336579052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6400: real time      0.6456
  RMM-DIIS:  cpu time      3.1184: real time      3.1462
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2050: real time      5.2468

 eigenvalue-minimisations  :  3055
 total energy-change (2. order) :-0.1837544E-02  (-0.1769489E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6710984 magnetization       0.0002678

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  0.5566  0.5566

  free energy =  -0.182336762806E+04  energy without entropy=  -0.182336762806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1799: real time      0.1813
    SETDIJ:  cpu time      1.0294: real time      1.0346
    EDDIAG:  cpu time      0.6407: real time      0.6463
  RMM-DIIS:  cpu time      2.5452: real time      2.5675
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5329: real time      4.5685

 eigenvalue-minimisations  :  2277
 total energy-change (2. order) :-0.1478597E-03  (-0.1354946E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6710984 magnetization       0.0002678

  free energy =  -0.182336777592E+04  energy without entropy=  -0.182336777592E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1430
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7294: real time      1.7430
    FORCOR:  cpu time      1.1906: real time      1.1975
    FORHAR:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777592 eV

  energy  without entropy=    -1823.36777592  energy(sigma->0) =    -1823.36777592
 
 d Force =-0.1646508E-05[-0.173E-05,-0.156E-05]  d Energy =-0.3319663E-04 0.316E-04
 d Force =-0.2400080E-03[-0.240E-03,-0.240E-03]  d Ewald  =-0.2400074E-03-0.589E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2042: real time      1.2108


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004418    0.002142
  FORCE total and by dimension    0.037109    0.003374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367776  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.987
    WAVPRE:  cpu time      0.4417: real time      0.4946
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135663.03 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6285: real time      0.6336
     LOOP+:  cpu time     26.8319: real time     27.0946


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1477
    SETDIJ:  cpu time      1.0143: real time      1.0194
     EDDAV:  cpu time      5.2882: real time      5.3346
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5984: real time      6.6527

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.4296313E-02  (-0.1077972E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6719293 magnetization      -0.0001010

  free energy =  -0.182336333175E+04  energy without entropy=  -0.182336333175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1519
    SETDIJ:  cpu time      1.0123: real time      1.0179
    EDDIAG:  cpu time      0.6470: real time      0.6525
  RMM-DIIS:  cpu time      3.1455: real time      3.1728
    ORTHCH:  cpu time      0.1361: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2409: real time      5.2837

 eigenvalue-minimisations  :  3231
 total energy-change (2. order) :-0.3289743E-02  (-0.3289088E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6713786 magnetization      -0.0000326

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  0.5760

  free energy =  -0.182336662149E+04  energy without entropy=  -0.182336662149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6391: real time      0.6449
  RMM-DIIS:  cpu time      3.3104: real time      3.3415
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3934: real time      5.4388

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.1078266E-02  (-0.1047773E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709111 magnetization       0.0000281

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5786
  0.5786  0.5786

  free energy =  -0.182336769976E+04  energy without entropy=  -0.182336769976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1489
    SETDIJ:  cpu time      1.0118: real time      1.0167
    EDDIAG:  cpu time      0.6415: real time      0.6471
  RMM-DIIS:  cpu time      2.5009: real time      2.5225
    ORTHCH:  cpu time      0.1383: real time      0.1399
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4406: real time      4.4759

 eigenvalue-minimisations  :  2363
 total energy-change (2. order) :-0.8884378E-04  (-0.8411222E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709111 magnetization       0.0000281

  free energy =  -0.182336778860E+04  energy without entropy=  -0.182336778860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0544: real time      0.0546
    FORNL :  cpu time      1.7443: real time      1.7579
    FORCOR:  cpu time      1.1892: real time      1.1951
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778860 eV

  energy  without entropy=    -1823.36778860  energy(sigma->0) =    -1823.36778860
 
 d Force =-0.1490416E-05[-0.154E-05,-0.144E-05]  d Energy = 0.1268007E-04-0.142E-04
 d Force =-0.2740837E-03[-0.274E-03,-0.274E-03]  d Ewald  =-0.2740841E-03 0.407E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2048: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004432    0.002147
  FORCE total and by dimension    0.037190    0.003552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.969
    WAVPRE:  cpu time      0.4363: real time      0.4902
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135661.83 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6287: real time      0.6339
     LOOP+:  cpu time     27.1870: real time     27.4634


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1502
    SETDIJ:  cpu time      1.0155: real time      1.0208
     EDDAV:  cpu time      7.2817: real time      7.3423
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.5958: real time      8.6642

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.1750880E+00  (-0.7360429E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6573421 magnetization       0.0148697

  free energy =  -0.182319261180E+04  energy without entropy=  -0.182319261180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1482
    SETDIJ:  cpu time      1.0119: real time      1.0173
    EDDIAG:  cpu time      0.6532: real time      0.6587
  RMM-DIIS:  cpu time      3.2941: real time      3.3236
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3909: real time      5.4346

 eigenvalue-minimisations  :  3397
 total energy-change (2. order) :-0.1382658E+00  (-0.1382911E+00)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6669845 magnetization       0.0041328

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4840
  0.4840

  free energy =  -0.182333087756E+04  energy without entropy=  -0.182333087756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0131: real time      1.0183
    EDDIAG:  cpu time      0.6371: real time      0.6427
  RMM-DIIS:  cpu time      3.6253: real time      3.6566
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7097: real time      5.7551

 eigenvalue-minimisations  :  3723
 total energy-change (2. order) :-0.3378700E-01  (-0.3051589E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6702611 magnetization       0.0001321

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5536
  0.5536  0.5536

  free energy =  -0.182336466456E+04  energy without entropy=  -0.182336466456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0122: real time      1.0170
    EDDIAG:  cpu time      0.6439: real time      0.6493
  RMM-DIIS:  cpu time      3.1791: real time      3.2070
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2696: real time      5.3108

 eigenvalue-minimisations  :  3211
 total energy-change (2. order) :-0.2581823E-02  (-0.2269075E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6707899 magnetization      -0.0002199

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  0.6906  0.6906  0.4579

  free energy =  -0.182336724638E+04  energy without entropy=  -0.182336724638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0178: real time      1.0235
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      2.8299: real time      2.8540
    ORTHCH:  cpu time      0.1370: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0138
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9206: real time      4.9731

 eigenvalue-minimisations  :  2833
 total energy-change (2. order) :-0.4649928E-03  (-0.4389934E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6710987 magnetization      -0.0002022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.8401  0.8401  0.4796  0.4796

  free energy =  -0.182336771138E+04  energy without entropy=  -0.182336771138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1636: real time      0.1679
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6439: real time      0.6494
  RMM-DIIS:  cpu time      2.4012: real time      2.4216
    ORTHCH:  cpu time      0.1374: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3592: real time      4.3954

 eigenvalue-minimisations  :  2305
 total energy-change (2. order) :-0.7683570E-04  (-0.7018115E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6710987 magnetization      -0.0002022

  free energy =  -0.182336778821E+04  energy without entropy=  -0.182336778821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.450   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7611: real time      1.7763
    FORCOR:  cpu time      1.1904: real time      1.1964
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778821 eV

  energy  without entropy=    -1823.36778821  energy(sigma->0) =    -1823.36778821
 
 d Force =-0.1330549E-05[-0.141E-05,-0.126E-05]  d Energy =-0.3889436E-06-0.942E-06
 d Force =-0.3051143E-03[-0.305E-03,-0.305E-03]  d Ewald  =-0.3051145E-03 0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004358    0.002171
  FORCE total and by dimension    0.037596    0.003652
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000026
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.991
    WAVPRE:  cpu time      0.4342: real time      0.4873
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135660.55 KBytes
  max/ min on nodes  :       7004.36       4275.48

    ORTHCH:  cpu time      0.6293: real time      0.6344
     LOOP+:  cpu time     39.7752: real time     40.1552


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      5.4252: real time      5.4706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1482: real time      0.1495
    MIXING:  cpu time      0.0083: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time      6.7493: real time      6.8027

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) : 0.7819984E-02  (-0.8254975E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711175 magnetization       0.0015120

  free energy =  -0.182335989139E+04  energy without entropy=  -0.182335989139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6517: real time      0.6571
  RMM-DIIS:  cpu time      3.2210: real time      3.2485
    ORTHCH:  cpu time      0.1397: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3181: real time      5.3593

 eigenvalue-minimisations  :  3278
 total energy-change (2. order) :-0.6141764E-02  (-0.6136452E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708643 magnetization       0.0006771

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.182336603316E+04  energy without entropy=  -0.182336603316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1732: real time      0.1745
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6365: real time      0.6421
  RMM-DIIS:  cpu time      3.3599: real time      3.3891
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4680: real time      5.5110

 eigenvalue-minimisations  :  3343
 total energy-change (2. order) :-0.1542198E-02  (-0.1405435E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708902 magnetization       0.0002388

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9163
  1.1916  0.6409

  free energy =  -0.182336757535E+04  energy without entropy=  -0.182336757535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1468
    SETDIJ:  cpu time      1.0193: real time      1.0243
    EDDIAG:  cpu time      0.6386: real time      0.6446
  RMM-DIIS:  cpu time      2.5777: real time      2.5999
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5192: real time      4.5548

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1821051E-03  (-0.1554033E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708902 magnetization       0.0002388

  free energy =  -0.182336775746E+04  energy without entropy=  -0.182336775746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7120: real time      1.7263
    FORCOR:  cpu time      1.2106: real time      1.2169
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775746 eV

  energy  without entropy=    -1823.36775746  energy(sigma->0) =    -1823.36775746
 
 d Force =-0.1189369E-05[-0.127E-05,-0.111E-05]  d Energy =-0.3075227E-04 0.296E-04
 d Force =-0.3337509E-03[-0.334E-03,-0.334E-03]  d Ewald  =-0.3337507E-03-0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2048: real time      1.2115


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004446    0.002165
  FORCE total and by dimension    0.037495    0.003646
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367757  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367733 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.928 BETA=-0.934
    WAVPRE:  cpu time      0.4656: real time      0.5161
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135660.61 KBytes
  max/ min on nodes  :       7004.48       4275.73

    ORTHCH:  cpu time      0.6274: real time      0.6325
     LOOP+:  cpu time     27.5807: real time     27.8592


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1481
    SETDIJ:  cpu time      1.0165: real time      1.0216
     EDDAV:  cpu time      6.9973: real time      7.0556
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.3111: real time      8.3771

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.5693787E-01  (-0.2427739E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6676654 magnetization       0.0060012

  free energy =  -0.182331063749E+04  energy without entropy=  -0.182331063749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.6447: real time      0.6502
  RMM-DIIS:  cpu time      4.3302: real time      4.3740
    ORTHCH:  cpu time      0.1878: real time      0.1890
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1820: real time      0.1831
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5077: real time      6.5658

 eigenvalue-minimisations  :  3362
 total energy-change (2. order) :-0.4531433E-01  (-0.4532620E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6687202 magnetization       0.0035246

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5746
  0.5746

  free energy =  -0.182335595182E+04  energy without entropy=  -0.182335595182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1510
    SETDIJ:  cpu time      1.0307: real time      1.0357
    EDDIAG:  cpu time      0.6418: real time      0.6478
  RMM-DIIS:  cpu time      3.6070: real time      3.6409
    ORTHCH:  cpu time      0.1286: real time      0.1765
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7072: real time      5.8023

 eigenvalue-minimisations  :  3623
 total energy-change (2. order) :-0.1015011E-01  (-0.9333592E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6692654 magnetization       0.0013835

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423  0.6423

  free energy =  -0.182336610193E+04  energy without entropy=  -0.182336610193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0116: real time      1.0171
    EDDIAG:  cpu time      0.6332: real time      0.6387
  RMM-DIIS:  cpu time      3.1542: real time      3.1819
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1494: real time      0.1506
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2367: real time      5.2792

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.1415174E-02  (-0.1283655E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703980 magnetization       0.0007034

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  0.8947  0.8947  0.5701

  free energy =  -0.182336751710E+04  energy without entropy=  -0.182336751710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1763: real time      0.1822
    SETDIJ:  cpu time      1.0230: real time      1.0289
    EDDIAG:  cpu time      0.6412: real time      0.6466
  RMM-DIIS:  cpu time      2.6462: real time      2.6691
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7721: real time      4.8144

 eigenvalue-minimisations  :  2594
 total energy-change (2. order) :-0.2269852E-03  (-0.2148284E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713609 magnetization       0.0003699

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8974
  1.1566  1.1566  0.6859  0.5903

  free energy =  -0.182336774409E+04  energy without entropy=  -0.182336774409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      1.0111: real time      1.0169
    EDDIAG:  cpu time      0.6335: real time      0.6389
  RMM-DIIS:  cpu time      2.3134: real time      2.3337
    ORTHCH:  cpu time      0.1400: real time      0.1411
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2448: real time      4.2786

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.5099134E-04  (-0.4810362E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713609 magnetization       0.0003699

  free energy =  -0.182336779508E+04  energy without entropy=  -0.182336779508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1420
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7210: real time      1.7350
    FORCOR:  cpu time      1.1900: real time      1.1969
    FORHAR:  cpu time      0.0607: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779508 eV

  energy  without entropy=    -1823.36779508  energy(sigma->0) =    -1823.36779508
 
 d Force =-0.1054459E-05[-0.113E-05,-0.984E-06]  d Energy = 0.3762176E-04-0.387E-04
 d Force =-0.3578058E-03[-0.358E-03,-0.358E-03]  d Ewald  =-0.3578056E-03-0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004450    0.002164
  FORCE total and by dimension    0.037486    0.003745
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.956
    WAVPRE:  cpu time      0.4380: real time      0.4927
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135661.52 KBytes
  max/ min on nodes  :       7004.48       4275.86

    ORTHCH:  cpu time      0.6323: real time      0.6375
     LOOP+:  cpu time     40.2721: real time     40.7112


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1499
    SETDIJ:  cpu time      1.0142: real time      1.0197
     EDDAV:  cpu time      5.4267: real time      5.4735
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.7392: real time      6.7940

 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.3760304E-02  (-0.1477009E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708610 magnetization       0.0002002

  free energy =  -0.182336398379E+04  energy without entropy=  -0.182336398379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0129: real time      1.0245
    EDDIAG:  cpu time      0.6479: real time      0.6536
  RMM-DIIS:  cpu time      3.1620: real time      3.1897
    ORTHCH:  cpu time      0.1378: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1434: real time      0.1443
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2555: real time      5.3041

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.2925125E-02  (-0.2923855E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707942 magnetization       0.0001036

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.182336690891E+04  energy without entropy=  -0.182336690891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6340: real time      0.6394
  RMM-DIIS:  cpu time      3.2575: real time      3.2868
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3384: real time      5.3814

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.8012677E-03  (-0.7474252E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709080 magnetization       0.0000781

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6056
  0.6056  0.6056

  free energy =  -0.182336771018E+04  energy without entropy=  -0.182336771018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6357: real time      0.6412
  RMM-DIIS:  cpu time      2.4560: real time      2.4779
    ORTHCH:  cpu time      0.1376: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3882: real time      4.4229

 eigenvalue-minimisations  :  2295
 total energy-change (2. order) :-0.7734398E-04  (-0.6625094E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709080 magnetization       0.0000781

  free energy =  -0.182336778752E+04  energy without entropy=  -0.182336778752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0485: real time      0.0489
    FORNL :  cpu time      1.7097: real time      1.7236
    FORCOR:  cpu time      1.1901: real time      1.1963
    FORHAR:  cpu time      0.0605: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778752 eV

  energy  without entropy=    -1823.36778752  energy(sigma->0) =    -1823.36778752
 
 d Force =-0.9026282E-06[-0.961E-06,-0.845E-06]  d Energy =-0.7558330E-05 0.666E-05
 d Force =-0.3768676E-03[-0.377E-03,-0.377E-03]  d Ewald  =-0.3768679E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004436    0.002157
  FORCE total and by dimension    0.037352    0.003853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.94E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.969
    WAVPRE:  cpu time      0.4464: real time      0.5125
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135662.34 KBytes
  max/ min on nodes  :       7004.55       4276.17

    ORTHCH:  cpu time      0.6300: real time      0.6352
     LOOP+:  cpu time     27.2072: real time     27.5150


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0158: real time      1.0209
     EDDAV:  cpu time      7.1512: real time      7.2103
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0041: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      8.4678: real time      8.5344

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.1036973E+00  (-0.1781375E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6569186 magnetization       0.0143800

  free energy =  -0.182326401283E+04  energy without entropy=  -0.182326401283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      0.9943: real time      1.0208
    EDDIAG:  cpu time      0.8607: real time      0.8686
  RMM-DIIS:  cpu time      3.3008: real time      3.3293
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5901: real time      5.6563

 eigenvalue-minimisations  :  3367
 total energy-change (2. order) :-0.8679849E-01  (-0.8680675E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6667760 magnetization       0.0057928

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4860
  0.4860

  free energy =  -0.182335081132E+04  energy without entropy=  -0.182335081132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0117: real time      1.0173
    EDDIAG:  cpu time      0.6387: real time      0.6444
  RMM-DIIS:  cpu time      3.4118: real time      3.4422
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4966: real time      5.5414

 eigenvalue-minimisations  :  3473
 total energy-change (2. order) :-0.1536789E-01  (-0.1336927E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710058 magnetization       0.0014227

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5973
  0.5973  0.5973

  free energy =  -0.182336617921E+04  energy without entropy=  -0.182336617921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1729: real time      0.1771
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6464: real time      0.6518
  RMM-DIIS:  cpu time      2.9962: real time      3.0222
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1486: real time      0.1497
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1194: real time      5.1622

 eigenvalue-minimisations  :  2979
 total energy-change (2. order) :-0.1382060E-02  (-0.1213898E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715470 magnetization       0.0005769

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  0.6915  0.6915  0.4622

  free energy =  -0.182336756127E+04  energy without entropy=  -0.182336756127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6335: real time      0.6392
  RMM-DIIS:  cpu time      2.5741: real time      2.5957
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6525: real time      4.6882

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) :-0.2013382E-03  (-0.1896481E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716574 magnetization       0.0003572

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.8541  0.8541  0.4960  0.4960

  free energy =  -0.182336776261E+04  energy without entropy=  -0.182336776261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0119: real time      1.0171
    EDDIAG:  cpu time      0.6400: real time      0.6457
  RMM-DIIS:  cpu time      2.2211: real time      2.2404
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.1597: real time      4.1922

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.3396220E-04  (-0.3017620E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716574 magnetization       0.0003572

  free energy =  -0.182336779657E+04  energy without entropy=  -0.182336779657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      1.7201: real time      1.7336
    FORCOR:  cpu time      1.1911: real time      1.1977
    FORHAR:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779657 eV

  energy  without entropy=    -1823.36779657  energy(sigma->0) =    -1823.36779657
 
 d Force =-0.7489504E-06[-0.814E-06,-0.684E-06]  d Energy = 0.9050615E-05-0.980E-05
 d Force =-0.3925718E-03[-0.393E-03,-0.392E-03]  d Ewald  =-0.3925718E-03 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2173


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004449    0.002144
  FORCE total and by dimension    0.037132    0.003856
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.92E-06

 Prediction of Wavefunctions ALPHA= 1.928 BETA=-0.935
    WAVPRE:  cpu time     12.5392: real time     12.8401
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135662.94 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6323: real time      0.6376
     LOOP+:  cpu time     51.0848: real time     51.7237


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0168: real time      1.0217
     EDDAV:  cpu time      6.0240: real time      6.0739
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1493: real time      0.1502
    MIXING:  cpu time      0.0041: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      7.3441: real time      7.4016

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) : 0.2275243E-01  (-0.6583429E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709681 magnetization       0.0016189

  free energy =  -0.182334501018E+04  energy without entropy=  -0.182334501018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.7929: real time      0.7995
  RMM-DIIS:  cpu time      3.1114: real time      3.1386
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3496: real time      5.3915

 eigenvalue-minimisations  :  3187
 total energy-change (2. order) :-0.1860021E-01  (-0.1859546E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708606 magnetization      -0.0002464

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5876
  0.5876

  free energy =  -0.182336361039E+04  energy without entropy=  -0.182336361039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.7038: real time      0.7096
  RMM-DIIS:  cpu time      3.0176: real time      3.0437
    ORTHCH:  cpu time      0.1386: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1687: real time      5.2088

 eigenvalue-minimisations  :  2989
 total energy-change (2. order) :-0.3665248E-02  (-0.3497940E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707335 magnetization      -0.0003958

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809  0.6809

  free energy =  -0.182336727564E+04  energy without entropy=  -0.182336727564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2536: real time      0.2563
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6410: real time      0.6466
  RMM-DIIS:  cpu time      2.6091: real time      2.6319
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8018: real time      4.8400

 eigenvalue-minimisations  :  2553
 total energy-change (2. order) :-0.4629609E-03  (-0.4475412E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712557 magnetization      -0.0002488

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8561
  0.9784  0.9784  0.6116

  free energy =  -0.182336773860E+04  energy without entropy=  -0.182336773860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      2.3311: real time      2.3518
    ORTHCH:  cpu time      0.1865: real time      0.1879
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3197: real time      4.3536

 eigenvalue-minimisations  :  2147
 total energy-change (2. order) :-0.5569535E-04  (-0.5440673E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712557 magnetization      -0.0002488

  free energy =  -0.182336779430E+04  energy without entropy=  -0.182336779430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0507: real time      0.0508
    FORNL :  cpu time      1.7273: real time      1.7410
    FORCOR:  cpu time      1.1904: real time      1.1966
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779430 eV

  energy  without entropy=    -1823.36779430  energy(sigma->0) =    -1823.36779430
 
 d Force =-0.6236713E-06[-0.701E-06,-0.546E-06]  d Energy =-0.2274523E-05 0.165E-05
 d Force =-0.4041888E-03[-0.405E-03,-0.404E-03]  d Ewald  =-0.4041883E-03-0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2040: real time      1.2103


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004403    0.002122
  FORCE total and by dimension    0.036760    0.003898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.91E-06

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.944
    WAVPRE:  cpu time      0.4358: real time      0.4889
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135663.70 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6293: real time      0.6348
     LOOP+:  cpu time     32.4785: real time     32.7955


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1498
    SETDIJ:  cpu time      1.0139: real time      1.0190
     EDDAV:  cpu time      6.8119: real time      6.8695
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.1230: real time      8.1883

 eigenvalue-minimisations  :  4572
 total energy-change (2. order) : 0.7389750E-01  (-0.5363807E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6727081 magnetization       0.0000109

  free energy =  -0.182329384111E+04  energy without entropy=  -0.182329384111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1701: real time      0.1714
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6501: real time      0.6556
  RMM-DIIS:  cpu time      3.2486: real time      3.2766
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1506: real time      0.1517
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3743: real time      5.4161

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.6145154E-01  (-0.6146350E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706803 magnetization      -0.0028066

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5279
  0.5279

  free energy =  -0.182335529265E+04  energy without entropy=  -0.182335529265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.7932: real time      0.8138
  RMM-DIIS:  cpu time      3.4001: real time      3.4508
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6379: real time      5.7177

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.1018364E-01  (-0.9375469E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693538 magnetization      -0.0027308

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109  0.6109

  free energy =  -0.182336547629E+04  energy without entropy=  -0.182336547629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6367: real time      0.6422
  RMM-DIIS:  cpu time      2.8340: real time      2.8588
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.2171: real time      0.2185
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9884: real time      5.0275

 eigenvalue-minimisations  :  2803
 total energy-change (2. order) :-0.2038888E-02  (-0.1985599E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696804 magnetization      -0.0016387

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.7877  0.7877  0.5070

  free energy =  -0.182336751518E+04  energy without entropy=  -0.182336751518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6911: real time      0.6968
  RMM-DIIS:  cpu time      2.5512: real time      2.5733
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6876: real time      4.7235

 eigenvalue-minimisations  :  2441
 total energy-change (2. order) :-0.2421059E-03  (-0.2409679E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707897 magnetization      -0.0009742

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8575
  1.1356  1.1356  0.5794  0.5794

  free energy =  -0.182336775728E+04  energy without entropy=  -0.182336775728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6352: real time      0.6406
  RMM-DIIS:  cpu time      2.2708: real time      2.2904
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2032: real time      4.2357

 eigenvalue-minimisations  :  2105
 total energy-change (2. order) :-0.4128765E-04  (-0.4242117E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707897 magnetization      -0.0009742

  free energy =  -0.182336779857E+04  energy without entropy=  -0.182336779857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0496: real time      0.0497
    FORNL :  cpu time      1.7128: real time      1.7258
    FORCOR:  cpu time      1.1906: real time      1.1971
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779857 eV

  energy  without entropy=    -1823.36779857  energy(sigma->0) =    -1823.36779857
 
 d Force =-0.5139253E-06[-0.586E-06,-0.442E-06]  d Energy = 0.4271133E-05-0.479E-05
 d Force =-0.4112808E-03[-0.412E-03,-0.411E-03]  d Ewald  =-0.4112806E-03-0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2113


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004400    0.002106
  FORCE total and by dimension    0.036479    0.004039
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367778 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.962
    WAVPRE:  cpu time      0.4358: real time      0.4924
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135664.52 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6268: real time      0.6320
     LOOP+:  cpu time     38.4930: real time     38.8902


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0139: real time      1.0190
     EDDAV:  cpu time      5.3952: real time      5.4377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1435: real time      0.1448
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.7035: real time      6.7540

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.3342933E-02  (-0.1721958E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723121 magnetization      -0.0013931

  free energy =  -0.182336441435E+04  energy without entropy=  -0.182336441435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6562: real time      0.6616
  RMM-DIIS:  cpu time      3.0506: real time      3.0769
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1525: real time      5.1923

 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.2765853E-02  (-0.2766307E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713693 magnetization      -0.0008053

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5822
  0.5822

  free energy =  -0.182336718020E+04  energy without entropy=  -0.182336718020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      2.8988: real time      2.9247
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9886: real time      5.0284

 eigenvalue-minimisations  :  2666
 total energy-change (2. order) :-0.5461111E-03  (-0.4985045E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711293 magnetization      -0.0003942

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5955
  0.5955  0.5955

  free energy =  -0.182336772631E+04  energy without entropy=  -0.182336772631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1498
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6367: real time      0.6421
  RMM-DIIS:  cpu time      2.2358: real time      2.2544
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1729: real time      4.2045

 eigenvalue-minimisations  :  1957
 total energy-change (2. order) :-0.6545225E-04  (-0.5592376E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711293 magnetization      -0.0003942

  free energy =  -0.182336779177E+04  energy without entropy=  -0.182336779177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1433: real time      0.1441
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7193: real time      1.7335
    FORCOR:  cpu time      1.1900: real time      1.1961
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779177 eV

  energy  without entropy=    -1823.36779177  energy(sigma->0) =    -1823.36779177
 
 d Force =-0.4280755E-06[-0.524E-06,-0.332E-06]  d Energy =-0.6804083E-05 0.638E-05
 d Force =-0.4143489E-03[-0.415E-03,-0.414E-03]  d Ewald  =-0.4143490E-03 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2040: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004321    0.002076
  FORCE total and by dimension    0.035950    0.003966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.908 BETA=-0.918
    WAVPRE:  cpu time      0.4328: real time      0.4955
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135665.38 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6322: real time      0.6373
     LOOP+:  cpu time     26.5150: real time     26.7806


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0137: real time      1.0187
     EDDAV:  cpu time      5.1368: real time      5.1794
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1908: real time      0.1919
    MIXING:  cpu time      0.0128: real time      0.0129
    --------------------------------------------
      LOOP:  cpu time      6.5053: real time      6.5557

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2962341E-02  (-0.5936375E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713941 magnetization      -0.0008439

  free energy =  -0.182336476397E+04  energy without entropy=  -0.182336476397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1733: real time      0.1748
    SETDIJ:  cpu time      1.0123: real time      1.0171
    EDDIAG:  cpu time      0.6525: real time      0.6580
  RMM-DIIS:  cpu time      2.9313: real time      2.9557
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1560: real time      0.1569
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0663: real time      5.1046

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2322823E-02  (-0.2322054E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712972 magnetization      -0.0004953

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5697
  0.5697

  free energy =  -0.182336708680E+04  energy without entropy=  -0.182336708680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0137: real time      1.0195
    EDDIAG:  cpu time      0.6344: real time      0.6399
  RMM-DIIS:  cpu time      2.7882: real time      2.8119
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8684: real time      4.9065

 eigenvalue-minimisations  :  2654
 total energy-change (2. order) :-0.6346241E-03  (-0.5929308E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711674 magnetization      -0.0001657

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6050
  0.6050  0.6050

  free energy =  -0.182336772142E+04  energy without entropy=  -0.182336772142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6432: real time      0.6490
  RMM-DIIS:  cpu time      2.3110: real time      2.3305
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2507: real time      4.2835

 eigenvalue-minimisations  :  2020
 total energy-change (2. order) :-0.6597882E-04  (-0.5633051E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711674 magnetization      -0.0001657

  free energy =  -0.182336778740E+04  energy without entropy=  -0.182336778740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1429
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7122: real time      1.7253
    FORCOR:  cpu time      1.1904: real time      1.1970
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778740 eV

  energy  without entropy=    -1823.36778740  energy(sigma->0) =    -1823.36778740
 
 d Force =-0.3597084E-06[-0.436E-06,-0.284E-06]  d Energy =-0.4366724E-05 0.401E-05
 d Force =-0.4106747E-03[-0.411E-03,-0.410E-03]  d Ewald  =-0.4106748E-03 0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004298    0.002052
  FORCE total and by dimension    0.035544    0.003963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.84E-06

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.970
    WAVPRE:  cpu time      0.4376: real time      0.4910
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135665.85 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6280: real time      0.6334
     LOOP+:  cpu time     26.1702: real time     26.4348


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1500
    SETDIJ:  cpu time      1.0140: real time      1.0190
     EDDAV:  cpu time      5.0556: real time      5.0969
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1458: real time      0.1466
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.3689: real time      6.4176

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.3209633E-02  (-0.5654367E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719945 magnetization      -0.0003298

  free energy =  -0.182336451179E+04  energy without entropy=  -0.182336451179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1478
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6575: real time      0.6633
  RMM-DIIS:  cpu time      3.0092: real time      3.0348
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1118: real time      5.1517

 eigenvalue-minimisations  :  3012
 total energy-change (2. order) :-0.2548186E-02  (-0.2547719E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716176 magnetization      -0.0001701

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5617
  0.5617

  free energy =  -0.182336705997E+04  energy without entropy=  -0.182336705997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.7249: real time      0.7317
  RMM-DIIS:  cpu time      2.9818: real time      3.0075
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1527: real time      5.1932

 eigenvalue-minimisations  :  2823
 total energy-change (2. order) :-0.6667403E-03  (-0.6405981E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713389 magnetization      -0.0000068

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5537
  0.5537  0.5537

  free energy =  -0.182336772671E+04  energy without entropy=  -0.182336772671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      2.3014: real time      2.3212
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.2419: real time      4.2746

 eigenvalue-minimisations  :  2063
 total energy-change (2. order) :-0.6291013E-04  (-0.5795084E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713389 magnetization      -0.0000068

  free energy =  -0.182336778962E+04  energy without entropy=  -0.182336778962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7839: real time      1.7982
    FORCOR:  cpu time      1.2179: real time      1.2242
    FORHAR:  cpu time      0.0763: real time      0.0766
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778962 eV

  energy  without entropy=    -1823.36778962  energy(sigma->0) =    -1823.36778962
 
 d Force =-0.2913551E-06[-0.382E-06,-0.201E-06]  d Energy = 0.2224027E-05-0.252E-05
 d Force =-0.4024834E-03[-0.403E-03,-0.402E-03]  d Ewald  =-0.4024834E-03 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2335: real time      1.2401


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004275    0.002033
  FORCE total and by dimension    0.035214    0.004031
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.84E-06

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.971
    WAVPRE:  cpu time      0.4387: real time      0.4996
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135666.94 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6285: real time      0.6336
     LOOP+:  cpu time     26.5010: real time     26.7686


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1489
    SETDIJ:  cpu time      1.0148: real time      1.0199
     EDDAV:  cpu time      6.9757: real time      7.0343
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0043: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      8.2877: real time      8.3540

 eigenvalue-minimisations  :  4698
 total energy-change (2. order) : 0.4410760E+00  (-0.1803667E+00)
 number of electron    1199.9999715 magnetization       0.0000003
 augmentation part      -31.6428927 magnetization      -0.0276757

  free energy =  -0.182292665074E+04  energy without entropy=  -0.182292665074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1684
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6476: real time      0.6531
  RMM-DIIS:  cpu time      3.3716: real time      3.4003
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4666: real time      5.5292

 eigenvalue-minimisations  :  3415
 total energy-change (2. order) :-0.3501535E+00  (-0.3501968E+00)
 number of electron    1199.9999727 magnetization       0.0000002
 augmentation part      -31.6584856 magnetization      -0.0079713

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4657
  0.4657

  free energy =  -0.182327680428E+04  energy without entropy=  -0.182327680428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1694: real time      0.1707
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6417: real time      0.6471
  RMM-DIIS:  cpu time      3.6140: real time      3.6566
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7241: real time      5.7806

 eigenvalue-minimisations  :  3703
 total energy-change (2. order) :-0.8649475E-01  (-0.7190839E-01)
 number of electron    1199.9999727 magnetization       0.0000002
 augmentation part      -31.6650606 magnetization      -0.0008094

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261  0.6261

  free energy =  -0.182336329903E+04  energy without entropy=  -0.182336329903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6370: real time      0.6425
  RMM-DIIS:  cpu time      3.1632: real time      3.1905
    ORTHCH:  cpu time      0.1403: real time      0.1415
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2489: real time      5.2901

 eigenvalue-minimisations  :  3229
 total energy-change (2. order) :-0.3655659E-02  (-0.3363225E-02)
 number of electron    1199.9999727 magnetization       0.0000002
 augmentation part      -31.6685683 magnetization       0.0003817

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6252
  0.7033  0.7033  0.4689

  free energy =  -0.182336695469E+04  energy without entropy=  -0.182336695469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1469
    SETDIJ:  cpu time      1.0091: real time      1.0188
    EDDIAG:  cpu time      0.6450: real time      0.6506
  RMM-DIIS:  cpu time      3.0052: real time      3.0307
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0908: real time      5.1349

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.7219300E-03  (-0.6997185E-03)
 number of electron    1199.9999727 magnetization       0.0000002
 augmentation part      -31.6698904 magnetization       0.0006120

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.8214  0.8214  0.4746  0.4746

  free energy =  -0.182336767662E+04  energy without entropy=  -0.182336767662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      2.4122: real time      2.4332
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.3467: real time      4.3808

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.9084229E-04  (-0.8194441E-04)
 number of electron    1199.9999727 magnetization       0.0000002
 augmentation part      -31.6698904 magnetization       0.0006120

  free energy =  -0.182336776746E+04  energy without entropy=  -0.182336776746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.001
 
    CHARGE:  cpu time      0.1432: real time      0.1441
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7156: real time      1.7286
    FORCOR:  cpu time      1.1998: real time      1.2062
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776746 eV

  energy  without entropy=    -1823.36776746  energy(sigma->0) =    -1823.36776746
 
 d Force =-0.2135325E-06[-0.277E-06,-0.150E-06]  d Energy =-0.2216567E-04 0.220E-04
 d Force =-0.3899144E-03[-0.390E-03,-0.389E-03]  d Ewald  =-0.3899144E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004293    0.002025
  FORCE total and by dimension    0.035068    0.004063
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367767  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.83E-06

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.4421: real time      0.4889
    FEWALD:  cpu time      0.0070: real time      0.0072

 real space projection operators:
  total allocation   :     135667.29 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6358: real time      0.6408
     LOOP+:  cpu time     39.6717: real time     40.0721


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1598: real time      0.1613
    SETDIJ:  cpu time      1.7524: real time      1.7639
     EDDAV:  cpu time      5.7782: real time      5.8344
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.8397: real time      7.9098

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.1005611E-01  (-0.5160605E-03)
 number of electron    1199.9999727 magnetization       0.0000003
 augmentation part      -31.6691294 magnetization       0.0001136

  free energy =  -0.182335762051E+04  energy without entropy=  -0.182335762051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6472: real time      0.6530
  RMM-DIIS:  cpu time      3.2653: real time      3.2930
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1474: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3602: real time      5.4022

 eigenvalue-minimisations  :  3364
 total energy-change (2. order) :-0.7624916E-02  (-0.7603401E-02)
 number of electron    1199.9999727 magnetization       0.0000003
 augmentation part      -31.6704239 magnetization       0.0004715

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.182336524542E+04  energy without entropy=  -0.182336524542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      3.6487: real time      3.6842
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1438: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7330: real time      5.7823

 eigenvalue-minimisations  :  3667
 total energy-change (2. order) :-0.2284448E-02  (-0.2203267E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6709335 magnetization       0.0002553

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3766
  2.1244  0.6289

  free energy =  -0.182336752987E+04  energy without entropy=  -0.182336752987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0118: real time      1.0170
    EDDIAG:  cpu time      0.6338: real time      0.6392
  RMM-DIIS:  cpu time      2.6702: real time      2.6929
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7474: real time      4.7839

 eigenvalue-minimisations  :  2621
 total energy-change (2. order) :-0.2072342E-03  (-0.1942090E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6723249 magnetization      -0.0000592

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2304
  2.3988  0.6814  0.6109

  free energy =  -0.182336773710E+04  energy without entropy=  -0.182336773710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1510
    SETDIJ:  cpu time      1.0090: real time      1.0312
    EDDIAG:  cpu time      0.6376: real time      0.6433
  RMM-DIIS:  cpu time      2.3615: real time      2.3819
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2964: real time      4.3469

 eigenvalue-minimisations  :  2279
 total energy-change (2. order) :-0.5711153E-04  (-0.5304476E-04)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6723249 magnetization      -0.0000592

  free energy =  -0.182336779422E+04  energy without entropy=  -0.182336779422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1420
    FORLOC:  cpu time      0.0502: real time      0.0505
    FORNL :  cpu time      1.7105: real time      1.7240
    FORCOR:  cpu time      1.1907: real time      1.1967
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779422 eV

  energy  without entropy=    -1823.36779422  energy(sigma->0) =    -1823.36779422
 
 d Force =-0.1522917E-06[-0.265E-06,-0.394E-07]  d Energy = 0.2675739E-04-0.269E-04
 d Force =-0.3756604E-03[-0.376E-03,-0.375E-03]  d Ewald  =-0.3756600E-03-0.393E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004257    0.001995
  FORCE total and by dimension    0.034556    0.004142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.81E-06

 Prediction of Wavefunctions ALPHA= 1.866 BETA=-0.878
    WAVPRE:  cpu time      0.5275: real time      0.5786
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135667.40 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6515: real time      0.6566
     LOOP+:  cpu time     33.5668: real time     33.9107


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1467
    SETDIJ:  cpu time      1.0173: real time      1.0223
     EDDAV:  cpu time      5.3929: real time      5.4456
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1468: real time      0.1476
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.7074: real time      6.7676

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.1506368E-01  (-0.2077774E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6764392 magnetization      -0.0018549

  free energy =  -0.182335267343E+04  energy without entropy=  -0.182335267343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1770: real time      0.1783
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6474: real time      0.6529
  RMM-DIIS:  cpu time      3.3681: real time      3.3974
    ORTHCH:  cpu time      0.1429: real time      0.1439
       DOS:  cpu time      0.0006: real time      0.0065
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4952: real time      5.5442

 eigenvalue-minimisations  :  3431
 total energy-change (2. order) :-0.1125900E-01  (-0.1126935E-01)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6716019 magnetization      -0.0014153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558

  free energy =  -0.182336393242E+04  energy without entropy=  -0.182336393242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.7079: real time      0.7144
  RMM-DIIS:  cpu time      3.4952: real time      3.5258
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6481: real time      5.6935

 eigenvalue-minimisations  :  3571
 total energy-change (2. order) :-0.3543777E-02  (-0.3448297E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697199 magnetization      -0.0005448

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2859
  1.9428  0.6290

  free energy =  -0.182336747620E+04  energy without entropy=  -0.182336747620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0117: real time      1.0166
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      2.7924: real time      2.8167
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1467
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8771: real time      4.9150

 eigenvalue-minimisations  :  2777
 total energy-change (2. order) :-0.2585716E-03  (-0.2664345E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6721314 magnetization       0.0001296

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2217
  2.3979  0.6448  0.6225

  free energy =  -0.182336773477E+04  energy without entropy=  -0.182336773477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1509
    SETDIJ:  cpu time      1.0111: real time      1.0160
    EDDIAG:  cpu time      0.6356: real time      0.6411
  RMM-DIIS:  cpu time      2.4388: real time      2.4598
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3706: real time      4.4066

 eigenvalue-minimisations  :  2347
 total energy-change (2. order) :-0.6028671E-04  (-0.5696278E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6721314 magnetization       0.0001296

  free energy =  -0.182336779506E+04  energy without entropy=  -0.182336779506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.450   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000  -0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7821: real time      1.7956
    FORCOR:  cpu time      1.1890: real time      1.1951
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779506 eV

  energy  without entropy=    -1823.36779506  energy(sigma->0) =    -1823.36779506
 
 d Force =-0.1310554E-06[-0.221E-06,-0.412E-07]  d Energy = 0.8421048E-06-0.973E-06
 d Force =-0.3558222E-03[-0.356E-03,-0.355E-03]  d Ewald  =-0.3558223E-03 0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004448    0.001983
  FORCE total and by dimension    0.034340    0.004431
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367776 eV

  maximum distance moved by ions :      0.77E-06

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.4328: real time      0.4912
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135667.45 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.7493: real time      0.7551
     LOOP+:  cpu time     32.7628: real time     33.0970


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1557
    SETDIJ:  cpu time      1.0199: real time      1.0249
     EDDAV:  cpu time      6.9620: real time      7.0226
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.1811: real time      0.1848
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.3224: real time      8.3934

 eigenvalue-minimisations  :  4692
 total energy-change (2. order) : 0.6867581E-01  (-0.1498003E-01)
 number of electron    1199.9999727 magnetization      -0.0000002
 augmentation part      -31.6609218 magnetization       0.0110757

  free energy =  -0.182329905896E+04  energy without entropy=  -0.182329905896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0061: real time      1.0191
    EDDIAG:  cpu time      0.8425: real time      0.8503
  RMM-DIIS:  cpu time      3.3979: real time      3.4273
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6802: real time      5.7336

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.5781421E-01  (-0.5781538E-01)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6680407 magnetization       0.0040763

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.182335687317E+04  energy without entropy=  -0.182335687317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6369: real time      0.6424
  RMM-DIIS:  cpu time      3.4845: real time      3.5155
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1429: real time      0.1438
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5642: real time      5.6090

 eigenvalue-minimisations  :  3585
 total energy-change (2. order) :-0.9825772E-02  (-0.8514309E-02)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6706919 magnetization       0.0010635

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7100
  0.7100  0.7100

  free energy =  -0.182336669894E+04  energy without entropy=  -0.182336669894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6336: real time      0.6392
  RMM-DIIS:  cpu time      2.7992: real time      2.8234
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1492: real time      0.1503
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8816: real time      4.9197

 eigenvalue-minimisations  :  2806
 total energy-change (2. order) :-0.9062610E-03  (-0.7322762E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6714423 magnetization       0.0004177

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8784
  1.2445  0.7338  0.6569

  free energy =  -0.182336760520E+04  energy without entropy=  -0.182336760520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0117: real time      1.0169
    EDDIAG:  cpu time      0.7567: real time      0.7629
  RMM-DIIS:  cpu time      2.4544: real time      2.4760
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.5070: real time      4.5421

 eigenvalue-minimisations  :  2354
 total energy-change (2. order) :-0.1589998E-03  (-0.1447966E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6714423 magnetization       0.0004177

  free energy =  -0.182336776420E+04  energy without entropy=  -0.182336776420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1420
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7497: real time      1.7648
    FORCOR:  cpu time      1.1889: real time      1.1947
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776420 eV

  energy  without entropy=    -1823.36776420  energy(sigma->0) =    -1823.36776420
 
 d Force =-0.6903980E-07[-0.142E-06, 0.420E-08]  d Energy =-0.3085365E-04 0.308E-04
 d Force =-0.3319894E-03[-0.333E-03,-0.331E-03]  d Ewald  =-0.3319896E-03 0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2105


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004699    0.001977
  FORCE total and by dimension    0.034245    0.004682
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367764  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.72E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.4403: real time      0.5105
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135667.72 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6279: real time      0.6331
     LOOP+:  cpu time     34.4783: real time     34.8430


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0155: real time      1.0202
     EDDAV:  cpu time      5.5623: real time      5.6175
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1477: real time      0.1487
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.8759: real time      6.9384

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.5409035E-02  (-0.2651325E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712434 magnetization       0.0005999

  free energy =  -0.182336219617E+04  energy without entropy=  -0.182336219617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1740: real time      0.1753
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6528: real time      0.6583
  RMM-DIIS:  cpu time      3.2151: real time      3.2435
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3456: real time      5.3880

 eigenvalue-minimisations  :  3293
 total energy-change (2. order) :-0.4397017E-02  (-0.4396690E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710029 magnetization      -0.0000459

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5554
  0.5554

  free energy =  -0.182336659319E+04  energy without entropy=  -0.182336659319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.1517: real time      1.1569
    EDDIAG:  cpu time      1.3598: real time      1.3686
  RMM-DIIS:  cpu time      3.2132: real time      3.2432
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.1570: real time      6.2044

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1042363E-02  (-0.9865887E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709196 magnetization      -0.0000902

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5543
  0.5543  0.5543

  free energy =  -0.182336763555E+04  energy without entropy=  -0.182336763555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1467
    SETDIJ:  cpu time      1.0118: real time      1.0163
    EDDIAG:  cpu time      0.6389: real time      0.6445
  RMM-DIIS:  cpu time      2.6505: real time      2.6720
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5847: real time      4.6185

 eigenvalue-minimisations  :  2321
 total energy-change (2. order) :-0.1319456E-03  (-0.1217763E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709196 magnetization      -0.0000902

  free energy =  -0.182336776749E+04  energy without entropy=  -0.182336776749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1426
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.8244: real time      1.8399
    FORCOR:  cpu time      1.2035: real time      1.2090
    FORHAR:  cpu time      0.0745: real time      0.0748
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776749 eV

  energy  without entropy=    -1823.36776749  energy(sigma->0) =    -1823.36776749
 
 d Force = 0.7141148E-08[-0.728E-07, 0.871E-07]  d Energy = 0.3290676E-05-0.328E-05
 d Force =-0.3044172E-03[-0.305E-03,-0.304E-03]  d Ewald  =-0.3044173E-03 0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2165


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004915    0.001967
  FORCE total and by dimension    0.034070    0.004912
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367767  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.73E-06

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.975
    WAVPRE:  cpu time     12.5654: real time     13.0279
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135668.03 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6318: real time      0.6371
     LOOP+:  cpu time     40.7196: real time     41.4183


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1522: real time      0.1537
    SETDIJ:  cpu time      1.0165: real time      1.0213
     EDDAV:  cpu time      5.0302: real time      5.0716
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.3485: real time      6.3970

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.7845502E-02  (-0.2399089E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6715748 magnetization       0.0000499

  free energy =  -0.182335979005E+04  energy without entropy=  -0.182335979005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6489: real time      0.6544
  RMM-DIIS:  cpu time      3.2143: real time      3.2419
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3106: real time      5.3515

 eigenvalue-minimisations  :  3242
 total energy-change (2. order) :-0.5862302E-02  (-0.5862790E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6712047 magnetization      -0.0001342

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5602
  0.5602

  free energy =  -0.182336565235E+04  energy without entropy=  -0.182336565235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0126: real time      1.0173
    EDDIAG:  cpu time      0.7268: real time      0.7358
  RMM-DIIS:  cpu time      3.3161: real time      3.3456
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4874: real time      5.5337

 eigenvalue-minimisations  :  3334
 total energy-change (2. order) :-0.1919229E-02  (-0.1855677E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6708212 magnetization      -0.0001339

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5320
  0.5320  0.5320

  free energy =  -0.182336757158E+04  energy without entropy=  -0.182336757158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1668
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      2.6113: real time      2.6343
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5494: real time      4.6030

 eigenvalue-minimisations  :  2506
 total energy-change (2. order) :-0.1811018E-03  (-0.1677680E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6708212 magnetization      -0.0001339

  free energy =  -0.182336775268E+04  energy without entropy=  -0.182336775268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1913: real time      0.1925
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7208: real time      1.7340
    FORCOR:  cpu time      1.1909: real time      1.1970
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775268 eV

  energy  without entropy=    -1823.36775268  energy(sigma->0) =    -1823.36775268
 
 d Force = 0.7468105E-07[-0.798E-08, 0.157E-06]  d Energy =-0.1481459E-04 0.149E-04
 d Force =-0.2750100E-03[-0.276E-03,-0.274E-03]  d Ewald  =-0.2750101E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2471


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005176    0.001953
  FORCE total and by dimension    0.033822    0.005167
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367753  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367734 eV

  maximum distance moved by ions :      0.74E-06

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.4362: real time      0.4888
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135668.23 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6342: real time      0.6392
     LOOP+:  cpu time     27.2406: real time     27.5523


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0151: real time      1.0202
     EDDAV:  cpu time      5.0267: real time      5.0686
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1468: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3407: real time      6.3903

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.6865975E-02  (-0.2974977E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6719401 magnetization       0.0000346

  free energy =  -0.182336070560E+04  energy without entropy=  -0.182336070560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1980: real time      0.1994
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6454: real time      0.6511
  RMM-DIIS:  cpu time      3.2627: real time      3.2912
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4041: real time      5.4468

 eigenvalue-minimisations  :  3329
 total energy-change (2. order) :-0.5612873E-02  (-0.5612588E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6711123 magnetization       0.0001287

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5715
  0.5715

  free energy =  -0.182336631848E+04  energy without entropy=  -0.182336631848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1754: real time      0.1767
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6422: real time      0.6477
  RMM-DIIS:  cpu time      3.3702: real time      3.4496
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4874: real time      5.5805

 eigenvalue-minimisations  :  3355
 total energy-change (2. order) :-0.1313713E-02  (-0.1265638E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6708470 magnetization      -0.0000151

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5832
  0.5832  0.5832

  free energy =  -0.182336763219E+04  energy without entropy=  -0.182336763219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1598: real time      0.1611
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6354: real time      0.6410
  RMM-DIIS:  cpu time      2.5328: real time      2.5547
    ORTHCH:  cpu time      0.1378: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4791: real time      4.5139

 eigenvalue-minimisations  :  2455
 total energy-change (2. order) :-0.1399066E-03  (-0.1313985E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6708470 magnetization      -0.0000151

  free energy =  -0.182336777210E+04  energy without entropy=  -0.182336777210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7050: real time      1.7329
    FORCOR:  cpu time      1.1897: real time      1.1977
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777210 eV

  energy  without entropy=    -1823.36777210  energy(sigma->0) =    -1823.36777210
 
 d Force = 0.1415378E-06[ 0.578E-07, 0.225E-06]  d Energy = 0.1941567E-04-0.193E-04
 d Force =-0.2428080E-03[-0.243E-03,-0.242E-03]  d Ewald  =-0.2428081E-03 0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2118


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005523    0.001954
  FORCE total and by dimension    0.033836    0.005501
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367772  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.74E-06

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.020
    WAVPRE:  cpu time      0.4637: real time      0.5160
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135668.84 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6314: real time      0.6373
     LOOP+:  cpu time     27.2119: real time     27.5687


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1481
    SETDIJ:  cpu time      1.0152: real time      1.0204
     EDDAV:  cpu time      6.1866: real time      6.2386
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.4994: real time      7.5591

 eigenvalue-minimisations  :  4044
 total energy-change (2. order) : 0.4174694E-01  (-0.1028908E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711360 magnetization       0.0013161

  free energy =  -0.182332588525E+04  energy without entropy=  -0.182332588525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6451: real time      0.6507
  RMM-DIIS:  cpu time      3.1923: real time      3.2211
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1437: real time      0.1445
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2816: real time      5.3246

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) :-0.3284264E-01  (-0.3284426E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704593 magnetization      -0.0010278

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5039
  0.5039

  free energy =  -0.182335872789E+04  energy without entropy=  -0.182335872789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.7634: real time      0.7694
  RMM-DIIS:  cpu time      3.4206: real time      3.4507
    ORTHCH:  cpu time      0.2127: real time      0.2141
       DOS:  cpu time      0.0147: real time      0.0148
    CHARGE:  cpu time      0.2011: real time      0.2024
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      5.7765: real time      5.8214

 eigenvalue-minimisations  :  3489
 total energy-change (2. order) :-0.7735533E-02  (-0.7417986E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695575 magnetization      -0.0010356

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5500
  0.5500  0.5500

  free energy =  -0.182336646343E+04  energy without entropy=  -0.182336646343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1819: real time      0.1833
    SETDIJ:  cpu time      1.0119: real time      1.0169
    EDDIAG:  cpu time      0.6367: real time      0.6420
  RMM-DIIS:  cpu time      2.8595: real time      2.8846
    ORTHCH:  cpu time      0.1369: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9745: real time      5.0135

 eigenvalue-minimisations  :  2786
 total energy-change (2. order) :-0.1144083E-02  (-0.1114039E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700867 magnetization      -0.0006531

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5954
  0.6724  0.6724  0.4414

  free energy =  -0.182336760751E+04  energy without entropy=  -0.182336760751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1664
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      2.4893: real time      2.5149
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4260: real time      4.4816

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.1573434E-03  (-0.1553444E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700867 magnetization      -0.0006531

  free energy =  -0.182336776485E+04  energy without entropy=  -0.182336776485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.8074: real time      1.8216
    FORCOR:  cpu time      1.1901: real time      1.1962
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776485 eV

  energy  without entropy=    -1823.36776485  energy(sigma->0) =    -1823.36776485
 
 d Force = 0.2160860E-06[ 0.132E-06, 0.300E-06]  d Energy =-0.7241521E-05 0.746E-05
 d Force =-0.2070060E-03[-0.208E-03,-0.207E-03]  d Ewald  =-0.2070057E-03-0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005690    0.001958
  FORCE total and by dimension    0.033906    0.005684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367765  see above
  kinetic energy EKIN   =         0.000019
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.72E-06

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.4408: real time      0.4908
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135669.25 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6329: real time      0.6386
     LOOP+:  cpu time     33.5423: real time     33.8716


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0151: real time      1.0201
     EDDAV:  cpu time      5.1270: real time      5.1703
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4391: real time      6.4899

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.6868242E-02  (-0.3102943E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6715536 magnetization      -0.0010541

  free energy =  -0.182336073927E+04  energy without entropy=  -0.182336073927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1723: real time      0.1736
    SETDIJ:  cpu time      1.0127: real time      1.0183
    EDDIAG:  cpu time      0.6488: real time      0.6544
  RMM-DIIS:  cpu time      3.1955: real time      3.2227
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1481: real time      0.1489
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3178: real time      5.3594

 eigenvalue-minimisations  :  3235
 total energy-change (2. order) :-0.4966863E-02  (-0.4964079E-02)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6710782 magnetization      -0.0008905

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.182336570613E+04  energy without entropy=  -0.182336570613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1447: real time      0.1461
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6388: real time      0.6444
  RMM-DIIS:  cpu time      3.3697: real time      3.3987
    ORTHCH:  cpu time      0.1366: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4504: real time      5.4935

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.1893587E-02  (-0.1852675E-02)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6706640 magnetization      -0.0003766

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  0.6258  0.6258

  free energy =  -0.182336759972E+04  energy without entropy=  -0.182336759972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0119: real time      1.0168
    EDDIAG:  cpu time      0.6418: real time      0.6474
  RMM-DIIS:  cpu time      2.5154: real time      2.5361
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4539: real time      4.4876

 eigenvalue-minimisations  :  2393
 total energy-change (2. order) :-0.1639302E-03  (-0.1564077E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6706640 magnetization      -0.0003766

  free energy =  -0.182336776365E+04  energy without entropy=  -0.182336776365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7547: real time      1.7689
    FORCOR:  cpu time      1.1907: real time      1.1968
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776365 eV

  energy  without entropy=    -1823.36776365  energy(sigma->0) =    -1823.36776365
 
 d Force = 0.3161353E-06[ 0.248E-06, 0.384E-06]  d Energy =-0.1205190E-05 0.152E-05
 d Force =-0.1688553E-03[-0.169E-03,-0.168E-03]  d Ewald  =-0.1688556E-03 0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2217: real time      1.2284


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005905    0.001948
  FORCE total and by dimension    0.033741    0.005896
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367764  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.73E-06

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
    WAVPRE:  cpu time      0.4376: real time      0.4922
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135669.25 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6286: real time      0.6338
     LOOP+:  cpu time     27.1986: real time     27.4677


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0151: real time      1.0202
     EDDAV:  cpu time      5.1334: real time      5.1753
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.4452: real time      6.4948

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.7175387E-02  (-0.3953101E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6731342 magnetization       0.0001623

  free energy =  -0.182336042433E+04  energy without entropy=  -0.182336042433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6474: real time      0.6527
  RMM-DIIS:  cpu time      3.2708: real time      3.2987
    ORTHCH:  cpu time      0.1380: real time      0.1392
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3632: real time      5.4047

 eigenvalue-minimisations  :  3345
 total energy-change (2. order) :-0.5592957E-02  (-0.5589104E-02)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6718208 magnetization      -0.0003408

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.182336601729E+04  energy without entropy=  -0.182336601729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.7434: real time      0.7494
  RMM-DIIS:  cpu time      3.3543: real time      3.3865
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5426: real time      5.5892

 eigenvalue-minimisations  :  3364
 total energy-change (2. order) :-0.1591963E-02  (-0.1528218E-02)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6710816 magnetization      -0.0002129

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147  0.6147

  free energy =  -0.182336760925E+04  energy without entropy=  -0.182336760925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0120: real time      1.0173
    EDDIAG:  cpu time      0.6396: real time      0.6449
  RMM-DIIS:  cpu time      2.5648: real time      2.5866
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5010: real time      4.5357

 eigenvalue-minimisations  :  2467
 total energy-change (2. order) :-0.1573221E-03  (-0.1459333E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6710816 magnetization      -0.0002129

  free energy =  -0.182336776657E+04  energy without entropy=  -0.182336776657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7193: real time      1.7330
    FORCOR:  cpu time      1.1929: real time      1.1989
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776657 eV

  energy  without entropy=    -1823.36776657  energy(sigma->0) =    -1823.36776657
 
 d Force = 0.4248655E-06[ 0.346E-06, 0.503E-06]  d Energy = 0.2924964E-05-0.250E-05
 d Force =-0.1294006E-03[-0.130E-03,-0.129E-03]  d Ewald  =-0.1294005E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006189    0.001948
  FORCE total and by dimension    0.033742    0.006179
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367767  see above
  kinetic energy EKIN   =         0.000020
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.74E-06

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.021
    WAVPRE:  cpu time      0.4341: real time      0.4914
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135669.48 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6313: real time      0.6367
     LOOP+:  cpu time     27.3439: real time     27.6212


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1473
    SETDIJ:  cpu time      1.0151: real time      1.0201
     EDDAV:  cpu time      7.2029: real time      7.2619
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.5133: real time      8.5799

 eigenvalue-minimisations  :  4902
 total energy-change (2. order) : 0.7032495E-01  (-0.7989842E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6636477 magnetization       0.0085620

  free energy =  -0.182329728430E+04  energy without entropy=  -0.182329728430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6455: real time      0.6510
  RMM-DIIS:  cpu time      4.3244: real time      4.3575
    ORTHCH:  cpu time      0.1613: real time      0.1624
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4409: real time      6.4876

 eigenvalue-minimisations  :  3389
 total energy-change (2. order) :-0.5787059E-01  (-0.5787039E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6686425 magnetization       0.0026816

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4948
  0.4948

  free energy =  -0.182335515489E+04  energy without entropy=  -0.182335515489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1727: real time      0.1740
    SETDIJ:  cpu time      1.0124: real time      1.0190
    EDDIAG:  cpu time      0.6457: real time      0.6513
  RMM-DIIS:  cpu time      3.5129: real time      3.5453
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6290: real time      5.6768

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.1083077E-01  (-0.9547725E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703352 magnetization       0.0003332

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  0.5717  0.5717

  free energy =  -0.182336598567E+04  energy without entropy=  -0.182336598567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      2.9029: real time      2.9278
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9859: real time      5.0247

 eigenvalue-minimisations  :  2871
 total energy-change (2. order) :-0.1610150E-02  (-0.1460493E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708287 magnetization       0.0000363

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6964  0.6964  0.4573

  free energy =  -0.182336759582E+04  energy without entropy=  -0.182336759582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6385: real time      0.6446
  RMM-DIIS:  cpu time      2.5274: real time      2.5491
    ORTHCH:  cpu time      0.1806: real time      0.1818
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5081: real time      4.5434

 eigenvalue-minimisations  :  2393
 total energy-change (2. order) :-0.1667363E-03  (-0.1579298E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708287 magnetization       0.0000363

  free energy =  -0.182336776255E+04  energy without entropy=  -0.182336776255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1745: real time      0.1755
    FORLOC:  cpu time      0.0486: real time      0.0489
    FORNL :  cpu time      1.7261: real time      1.7396
    FORCOR:  cpu time      1.1893: real time      1.1951
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776255 eV

  energy  without entropy=    -1823.36776255  energy(sigma->0) =    -1823.36776255
 
 d Force = 0.5402210E-06[ 0.468E-06, 0.613E-06]  d Energy =-0.4021240E-05 0.456E-05
 d Force =-0.8827150E-04[-0.888E-04,-0.878E-04]  d Ewald  =-0.8827103E-04-0.473E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2118


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006488    0.001936
  FORCE total and by dimension    0.033528    0.006487
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367763  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.75E-06

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.980
    WAVPRE:  cpu time      0.4415: real time      0.4920
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135669.64 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6297: real time      0.6350
     LOOP+:  cpu time     35.6072: real time     35.9438


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1506
    SETDIJ:  cpu time      1.0154: real time      1.0208
     EDDAV:  cpu time      5.1030: real time      5.1456
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4183: real time      6.4688

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.4385418E-02  (-0.1351677E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6719229 magnetization       0.0007657

  free energy =  -0.182336321040E+04  energy without entropy=  -0.182336321040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6509: real time      0.6564
  RMM-DIIS:  cpu time      3.3360: real time      3.3661
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4337: real time      5.4775

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.3464893E-02  (-0.3462439E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6713202 magnetization      -0.0001315

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612

  free energy =  -0.182336667529E+04  energy without entropy=  -0.182336667529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.7194: real time      0.7252
  RMM-DIIS:  cpu time      3.2084: real time      3.2361
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3743: real time      5.4161

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.9776384E-03  (-0.9270332E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6711412 magnetization      -0.0001319

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  0.8449  0.6806

  free energy =  -0.182336765293E+04  energy without entropy=  -0.182336765293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6390: real time      0.6445
  RMM-DIIS:  cpu time      2.3968: real time      2.4174
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3330: real time      4.3662

 eigenvalue-minimisations  :  2277
 total energy-change (2. order) :-0.1217729E-03  (-0.1114170E-03)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6711412 magnetization      -0.0001319

  free energy =  -0.182336777470E+04  energy without entropy=  -0.182336777470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1490: real time      0.1499
    FORLOC:  cpu time      0.0728: real time      0.0731
    FORNL :  cpu time      1.7491: real time      1.7628
    FORCOR:  cpu time      1.1903: real time      1.1968
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777470 eV

  energy  without entropy=    -1823.36777470  energy(sigma->0) =    -1823.36777470
 
 d Force = 0.6603615E-06[ 0.588E-06, 0.732E-06]  d Energy = 0.1215059E-04-0.115E-04
 d Force =-0.4590470E-04[-0.464E-04,-0.454E-04]  d Ewald  =-0.4590467E-04-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006601    0.001933
  FORCE total and by dimension    0.033473    0.006599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367775  see above
  kinetic energy EKIN   =         0.000021
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.76E-06

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.4355: real time      0.4909
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135669.64 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6297: real time      0.6348
     LOOP+:  cpu time     27.1069: real time     27.3819


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0156: real time      1.0205
     EDDAV:  cpu time      5.5631: real time      5.6085
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.8753: real time      6.9281

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) : 0.1795134E-01  (-0.8080663E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6720361 magnetization       0.0005084

  free energy =  -0.182334970159E+04  energy without entropy=  -0.182334970159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6457: real time      0.6512
  RMM-DIIS:  cpu time      3.2068: real time      3.2339
    ORTHCH:  cpu time      0.1965: real time      0.1978
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1633: real time      0.1645
    MIXING:  cpu time      0.0106: real time      0.0106
    --------------------------------------------
      LOOP:  cpu time      5.3839: real time      5.4252

 eigenvalue-minimisations  :  3302
 total energy-change (2. order) :-0.1328915E-01  (-0.1328756E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711074 magnetization      -0.0003708

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  0.5993

  free energy =  -0.182336299074E+04  energy without entropy=  -0.182336299074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1920: real time      0.1934
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      3.2805: real time      3.3111
    ORTHCH:  cpu time      0.1484: real time      0.1495
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4218: real time      5.4664

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.4338801E-02  (-0.4159028E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706124 magnetization      -0.0002021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181  0.6181

  free energy =  -0.182336732954E+04  energy without entropy=  -0.182336732954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6354: real time      0.6413
  RMM-DIIS:  cpu time      2.6716: real time      2.6938
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1476: real time      0.1487
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7558: real time      4.7924

 eigenvalue-minimisations  :  2565
 total energy-change (2. order) :-0.3944837E-03  (-0.3674887E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711427 magnetization      -0.0001799

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  0.8952  0.8952  0.5859

  free energy =  -0.182336772402E+04  energy without entropy=  -0.182336772402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0119: real time      1.0174
    EDDIAG:  cpu time      0.6417: real time      0.6471
  RMM-DIIS:  cpu time      2.3924: real time      2.4123
    ORTHCH:  cpu time      0.1575: real time      0.1587
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.3549: real time      4.3882

 eigenvalue-minimisations  :  2139
 total energy-change (2. order) :-0.6837601E-04  (-0.6641934E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711427 magnetization      -0.0001799

  free energy =  -0.182336779240E+04  energy without entropy=  -0.182336779240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0507: real time      0.0510
    FORNL :  cpu time      1.7101: real time      1.7239
    FORCOR:  cpu time      1.1910: real time      1.1970
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779240 eV

  energy  without entropy=    -1823.36779240  energy(sigma->0) =    -1823.36779240
 
 d Force = 0.7851475E-06[ 0.712E-06, 0.858E-06]  d Energy = 0.1769673E-04-0.169E-04
 d Force =-0.2053549E-05[-0.260E-05,-0.151E-05]  d Ewald  =-0.2054308E-05 0.757E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006701    0.001933
  FORCE total and by dimension    0.033472    0.006696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000022
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.75E-06

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.014
    WAVPRE:  cpu time      0.4282: real time      0.4917
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135670.20 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6273: real time      0.6324
     LOOP+:  cpu time     32.2608: real time     32.6041


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0162: real time      1.0212
     EDDAV:  cpu time      8.7647: real time      8.8370
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1715: real time      0.1724
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     10.1040: real time     10.1838

 eigenvalue-minimisations  :  6102
 total energy-change (2. order) : 0.2241788E+00  (-0.6587867E-01)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6478837 magnetization      -0.0139710

  free energy =  -0.182314354519E+04  energy without entropy=  -0.182314354519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1500
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6489: real time      0.6545
  RMM-DIIS:  cpu time      3.4359: real time      3.4652
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.5326: real time      5.5758

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1799718E+00  (-0.1799945E+00)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6635406 magnetization      -0.0058525

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4981
  0.4981

  free energy =  -0.182332351697E+04  energy without entropy=  -0.182332351697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1468
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6413: real time      0.6468
  RMM-DIIS:  cpu time      3.5507: real time      3.5818
    ORTHCH:  cpu time      0.1380: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6363: real time      5.6813

 eigenvalue-minimisations  :  3662
 total energy-change (2. order) :-0.4007094E-01  (-0.3596849E-01)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6699613 magnetization      -0.0016990

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791  0.5791

  free energy =  -0.182336358790E+04  energy without entropy=  -0.182336358790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0135: real time      1.0187
    EDDIAG:  cpu time      0.6464: real time      0.6521
  RMM-DIIS:  cpu time      3.4089: real time      3.4380
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5039: real time      5.5471

 eigenvalue-minimisations  :  3406
 total energy-change (2. order) :-0.3568122E-02  (-0.3234138E-02)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6709022 magnetization      -0.0008667

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6913  0.6913  0.4615

  free energy =  -0.182336715603E+04  energy without entropy=  -0.182336715603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1614: real time      0.1657
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6386: real time      0.6440
  RMM-DIIS:  cpu time      2.8480: real time      2.8726
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1442: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9467: real time      4.9883

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5215258E-03  (-0.4940209E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712958 magnetization      -0.0005286

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.8463  0.8463  0.4878  0.4878

  free energy =  -0.182336767755E+04  energy without entropy=  -0.182336767755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0124: real time      1.0178
    EDDIAG:  cpu time      0.7532: real time      0.7590
  RMM-DIIS:  cpu time      3.5377: real time      3.5625
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.5909: real time      5.6292

 eigenvalue-minimisations  :  2409
 total energy-change (2. order) :-0.9838947E-04  (-0.9077288E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712958 magnetization      -0.0005286

  free energy =  -0.182336777594E+04  energy without entropy=  -0.182336777594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7468: real time      1.7601
    FORCOR:  cpu time      1.1929: real time      1.1989
    FORHAR:  cpu time      0.0626: real time      0.0629
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777594 eV

  energy  without entropy=    -1823.36777594  energy(sigma->0) =    -1823.36777594
 
 d Force = 0.9328368E-06[ 0.878E-06, 0.987E-06]  d Energy =-0.1645918E-04 0.174E-04
 d Force = 0.4042460E-04[ 0.398E-04, 0.410E-04]  d Ewald  = 0.4042490E-04-0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2101: real time      1.2165


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006896    0.001928
  FORCE total and by dimension    0.033395    0.006894
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367776  see above
  kinetic energy EKIN   =         0.000023
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.76E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
    WAVPRE:  cpu time      0.4483: real time      0.5201
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135670.64 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6320: real time      0.6372
     LOOP+:  cpu time     42.8543: real time     43.2681


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0223: real time      1.0276
     EDDAV:  cpu time      5.2127: real time      5.2557
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5321: real time      6.5831

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.6975106E-02  (-0.1905368E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6718139 magnetization      -0.0011555

  free energy =  -0.182336070244E+04  energy without entropy=  -0.182336070244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1756: real time      0.1768
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6487: real time      0.6548
  RMM-DIIS:  cpu time      3.2093: real time      3.2366
    ORTHCH:  cpu time      0.1427: real time      0.1439
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3378: real time      5.3797

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.5438009E-02  (-0.5429008E-02)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6711793 magnetization      -0.0002107

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775

  free energy =  -0.182336614045E+04  energy without entropy=  -0.182336614045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0123: real time      1.0176
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      3.3473: real time      3.3752
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1492: real time      0.1502
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4388: real time      5.4809

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) :-0.1469691E-02  (-0.1405513E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709849 magnetization      -0.0001276

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9572
  1.2788  0.6357

  free energy =  -0.182336761014E+04  energy without entropy=  -0.182336761014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1463
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6390: real time      0.6444
  RMM-DIIS:  cpu time      2.5572: real time      2.5790
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4927: real time      4.5271

 eigenvalue-minimisations  :  2525
 total energy-change (2. order) :-0.1540860E-03  (-0.1416186E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709849 magnetization      -0.0001276

  free energy =  -0.182336776423E+04  energy without entropy=  -0.182336776423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7077: real time      1.7214
    FORCOR:  cpu time      1.1910: real time      1.1970
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776423 eV

  energy  without entropy=    -1823.36776423  energy(sigma->0) =    -1823.36776423
 
 d Force = 0.1082166E-05[ 0.100E-05, 0.116E-05]  d Energy =-0.1171017E-04 0.128E-04
 d Force = 0.8219170E-04[ 0.816E-04, 0.828E-04]  d Ewald  = 0.8219185E-04-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006995    0.001906
  FORCE total and by dimension    0.033014    0.006993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367764  see above
  kinetic energy EKIN   =         0.000024
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.76E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.963
    WAVPRE:  cpu time     12.5896: real time     13.0550
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135671.20 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6313: real time      0.6366
     LOOP+:  cpu time     39.4338: real time     40.1111


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1515
    SETDIJ:  cpu time      1.0178: real time      1.0228
     EDDAV:  cpu time      5.1416: real time      5.1880
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.4600: real time      6.5140

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.7677480E-02  (-0.2982767E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6737831 magnetization       0.0006935

  free energy =  -0.182335993266E+04  energy without entropy=  -0.182335993266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1696
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6467: real time      0.6521
  RMM-DIIS:  cpu time      3.3125: real time      3.3403
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4101: real time      5.4705

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.5983639E-02  (-0.5982792E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715990 magnetization       0.0003737

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.182336591630E+04  energy without entropy=  -0.182336591630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6388: real time      0.6444
  RMM-DIIS:  cpu time      3.3834: real time      3.4124
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1435: real time      0.1443
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4647: real time      5.5076

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) :-0.1710640E-02  (-0.1647172E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706254 magnetization       0.0000700

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8468
  1.0310  0.6626

  free energy =  -0.182336762694E+04  energy without entropy=  -0.182336762694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1507
    SETDIJ:  cpu time      1.0127: real time      1.0180
    EDDIAG:  cpu time      0.6370: real time      0.6424
  RMM-DIIS:  cpu time      2.7696: real time      2.7943
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7073: real time      4.7449

 eigenvalue-minimisations  :  2625
 total energy-change (2. order) :-0.1489637E-03  (-0.1432852E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706254 magnetization       0.0000700

  free energy =  -0.182336777591E+04  energy without entropy=  -0.182336777591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7202: real time      1.7336
    FORCOR:  cpu time      1.1909: real time      1.1971
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777591 eV

  energy  without entropy=    -1823.36777591  energy(sigma->0) =    -1823.36777591
 
 d Force = 0.1170337E-05[ 0.107E-05, 0.127E-05]  d Energy = 0.1167611E-04-0.105E-04
 d Force = 0.1231359E-03[ 0.122E-03, 0.124E-03]  d Ewald  = 0.1231359E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007124    0.001886
  FORCE total and by dimension    0.032669    0.007123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367776  see above
  kinetic energy EKIN   =         0.000025
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.77E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.966
    WAVPRE:  cpu time      0.4334: real time      0.4900
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135671.45 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6328: real time      0.6381
     LOOP+:  cpu time     27.5310: real time     27.8366


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0151: real time      1.0215
     EDDAV:  cpu time      7.1351: real time      7.1935
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4457: real time      8.5130

 eigenvalue-minimisations  :  4734
 total energy-change (2. order) : 0.4762662E-01  (-0.4450555E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6656879 magnetization      -0.0050417

  free energy =  -0.182332000033E+04  energy without entropy=  -0.182332000033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1741: real time      0.1754
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6492: real time      0.6546
  RMM-DIIS:  cpu time      3.2461: real time      3.2752
    ORTHCH:  cpu time      0.1384: real time      0.1399
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3706: real time      5.4139

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.3856115E-01  (-0.3856341E-01)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6689742 magnetization      -0.0017220

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  0.4943

  free energy =  -0.182335856148E+04  energy without entropy=  -0.182335856148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6376: real time      0.6439
  RMM-DIIS:  cpu time      3.4230: real time      3.4520
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5051: real time      5.5484

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.7987974E-02  (-0.7513715E-02)
 number of electron    1199.9999727 magnetization       0.0000001
 augmentation part      -31.6702738 magnetization      -0.0004288

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5539
  0.5539  0.5539

  free energy =  -0.182336654945E+04  energy without entropy=  -0.182336654945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      2.9880: real time      3.0222
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0745: real time      5.1225

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.1101096E-02  (-0.1056237E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708676 magnetization      -0.0001276

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6053
  0.6825  0.6825  0.4510

  free energy =  -0.182336765055E+04  energy without entropy=  -0.182336765055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1491
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6360: real time      0.6413
  RMM-DIIS:  cpu time      2.5135: real time      2.5351
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.4469: real time      4.4813

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) :-0.1338950E-03  (-0.1296338E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708676 magnetization      -0.0001276

  free energy =  -0.182336778444E+04  energy without entropy=  -0.182336778444E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7838: real time      1.8009
    FORCOR:  cpu time      1.1901: real time      1.1960
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778444 eV

  energy  without entropy=    -1823.36778444  energy(sigma->0) =    -1823.36778444
 
 d Force = 0.1278762E-05[ 0.123E-05, 0.132E-05]  d Energy = 0.8535157E-05-0.726E-05
 d Force = 0.1629725E-03[ 0.162E-03, 0.164E-03]  d Ewald  = 0.1629726E-03-0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2114


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007293    0.001869
  FORCE total and by dimension    0.032368    0.007291
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000027
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.82E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.956
    WAVPRE:  cpu time      0.4381: real time      0.4905
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135671.83 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6338: real time      0.6389
     LOOP+:  cpu time     34.4000: real time     34.7370


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0161: real time      1.0213
     EDDAV:  cpu time      5.0623: real time      5.1049
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3786: real time      6.4290

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.5878871E-02  (-0.2660439E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710779 magnetization       0.0006205

  free energy =  -0.182336177168E+04  energy without entropy=  -0.182336177168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1540
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6456: real time      0.6510
  RMM-DIIS:  cpu time      3.1322: real time      3.1592
    ORTHCH:  cpu time      0.1364: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2212: real time      5.2674

 eigenvalue-minimisations  :  3186
 total energy-change (2. order) :-0.4499717E-02  (-0.4497946E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710139 magnetization       0.0001158

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.182336627139E+04  energy without entropy=  -0.182336627139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0125: real time      1.0177
    EDDIAG:  cpu time      0.6973: real time      0.7028
  RMM-DIIS:  cpu time      3.4876: real time      3.5186
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6301: real time      5.6751

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.1357736E-02  (-0.1311314E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708217 magnetization      -0.0000279

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007  0.7007

  free energy =  -0.182336762913E+04  energy without entropy=  -0.182336762913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1493
    SETDIJ:  cpu time      1.0128: real time      1.0202
    EDDIAG:  cpu time      0.6482: real time      0.6538
  RMM-DIIS:  cpu time      2.4627: real time      2.4838
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4107: real time      4.4471

 eigenvalue-minimisations  :  2339
 total energy-change (2. order) :-0.1392209E-03  (-0.1309402E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708217 magnetization      -0.0000279

  free energy =  -0.182336776835E+04  energy without entropy=  -0.182336776835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7117: real time      1.7250
    FORCOR:  cpu time      1.1914: real time      1.1974
    FORHAR:  cpu time      0.0610: real time      0.0616
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776835 eV

  energy  without entropy=    -1823.36776835  energy(sigma->0) =    -1823.36776835
 
 d Force = 0.1397716E-05[ 0.131E-05, 0.148E-05]  d Energy =-0.1609274E-04 0.175E-04
 d Force = 0.2001240E-03[ 0.199E-03, 0.201E-03]  d Ewald  = 0.2001238E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2016: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007371    0.001851
  FORCE total and by dimension    0.032061    0.007371
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367768  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.975
    WAVPRE:  cpu time      0.4545: real time      0.5092
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135672.14 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6274: real time      0.6325
     LOOP+:  cpu time     27.1319: real time     27.4243


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1470
    SETDIJ:  cpu time      1.0338: real time      1.0389
     EDDAV:  cpu time      7.0262: real time      7.0846
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1481: real time      0.1490
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.3592: real time      8.4253

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.3539039E+00  (-0.1479271E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6565182 magnetization       0.0173668

  free energy =  -0.182301372526E+04  energy without entropy=  -0.182301372526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1685: real time      0.1697
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6527: real time      0.6581
  RMM-DIIS:  cpu time      3.3132: real time      3.3417
    ORTHCH:  cpu time      0.1371: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4313: real time      5.4758

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.2741174E+00  (-0.2741649E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6635193 magnetization       0.0054209

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4758
  0.4758

  free energy =  -0.182328784263E+04  energy without entropy=  -0.182328784263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6375: real time      0.6434
  RMM-DIIS:  cpu time      3.8421: real time      3.8750
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9256: real time      5.9725

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.7531682E-01  (-0.6660271E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6670590 magnetization       0.0006588

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006  0.6006

  free energy =  -0.182336315945E+04  energy without entropy=  -0.182336315945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0462: real time      1.0596
    EDDIAG:  cpu time      0.6539: real time      0.6594
  RMM-DIIS:  cpu time      3.0160: real time      3.0419
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1498: real time      0.1511
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1532: real time      5.2014

 eigenvalue-minimisations  :  3034
 total energy-change (2. order) :-0.3932774E-02  (-0.3532616E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696022 magnetization      -0.0003340

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.7119  0.7119  0.4784

  free energy =  -0.182336709223E+04  energy without entropy=  -0.182336709223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6410: real time      0.6466
  RMM-DIIS:  cpu time      3.1451: real time      3.1969
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2330: real time      5.2984

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.6194246E-03  (-0.5914180E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705221 magnetization      -0.0004637

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  0.8685  0.8685  0.5010  0.5010

  free energy =  -0.182336771165E+04  energy without entropy=  -0.182336771165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.7433: real time      0.7491
  RMM-DIIS:  cpu time      2.4323: real time      2.4528
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4723: real time      4.5060

 eigenvalue-minimisations  :  2270
 total energy-change (2. order) :-0.7724086E-04  (-0.6748092E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705221 magnetization      -0.0004637

  free energy =  -0.182336778889E+04  energy without entropy=  -0.182336778889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7256: real time      1.7396
    FORCOR:  cpu time      1.1911: real time      1.1971
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778889 eV

  energy  without entropy=    -1823.36778889  energy(sigma->0) =    -1823.36778889
 
 d Force = 0.1426068E-05[ 0.130E-05, 0.155E-05]  d Energy = 0.2054284E-04-0.191E-04
 d Force = 0.2353086E-03[ 0.234E-03, 0.236E-03]  d Ewald  = 0.2353083E-03 0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007422    0.001843
  FORCE total and by dimension    0.031922    0.007421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.975
    WAVPRE:  cpu time      0.4322: real time      0.5044
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135672.33 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6298: real time      0.6349
     LOOP+:  cpu time     40.0663: real time     40.4878


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0153: real time      1.0203
     EDDAV:  cpu time      6.7502: real time      6.8073
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      8.0621: real time      8.1267

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.1645268E-01  (-0.3374813E-03)
 number of electron    1199.9999727 magnetization      -0.0000001
 augmentation part      -31.6712279 magnetization      -0.0006392

  free energy =  -0.182335125897E+04  energy without entropy=  -0.182335125897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1509
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.7289: real time      0.7361
  RMM-DIIS:  cpu time      3.2743: real time      3.3026
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4505: real time      5.4939

 eigenvalue-minimisations  :  3353
 total energy-change (2. order) :-0.1247650E-01  (-0.1246593E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703570 magnetization       0.0001665

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6539
  0.6539

  free energy =  -0.182336373547E+04  energy without entropy=  -0.182336373547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6397: real time      0.6450
  RMM-DIIS:  cpu time      3.5917: real time      3.6233
    ORTHCH:  cpu time      0.1362: real time      0.1372
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6764: real time      5.7216

 eigenvalue-minimisations  :  3609
 total energy-change (2. order) :-0.3728762E-02  (-0.3597338E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700174 magnetization       0.0001169

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9651
  1.2969  0.6333

  free energy =  -0.182336746423E+04  energy without entropy=  -0.182336746423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1462
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6816: real time      0.6873
  RMM-DIIS:  cpu time      2.7823: real time      2.8063
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9070: real time      4.9446

 eigenvalue-minimisations  :  2782
 total energy-change (2. order) :-0.2743465E-03  (-0.2605416E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719899 magnetization       0.0000650

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1088
  2.0348  0.6458  0.6458

  free energy =  -0.182336773857E+04  energy without entropy=  -0.182336773857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1514
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.4237: real time      2.4450
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3612: real time      4.3954

 eigenvalue-minimisations  :  2273
 total energy-change (2. order) :-0.6342478E-04  (-0.5952639E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719899 magnetization       0.0000650

  free energy =  -0.182336780200E+04  energy without entropy=  -0.182336780200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0504: real time      0.0507
    FORNL :  cpu time      1.7150: real time      1.7312
    FORCOR:  cpu time      1.1888: real time      1.1949
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780200 eV

  energy  without entropy=    -1823.36780200  energy(sigma->0) =    -1823.36780200
 
 d Force = 0.1449440E-05[ 0.136E-05, 0.154E-05]  d Energy = 0.1310739E-04-0.117E-04
 d Force = 0.2660951E-03[ 0.265E-03, 0.267E-03]  d Ewald  = 0.2660958E-03-0.698E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007442    0.001807
  FORCE total and by dimension    0.031306    0.007442
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 1.889 BETA=-0.890
    WAVPRE:  cpu time      0.4361: real time      0.4897
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135672.33 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6304: real time      0.6357
     LOOP+:  cpu time     33.9852: real time     34.3105


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1478
    SETDIJ:  cpu time      1.0156: real time      1.0205
     EDDAV:  cpu time      7.2170: real time      7.2757
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.5334: real time      8.5996

 eigenvalue-minimisations  :  4692
 total energy-change (2. order) : 0.4571096E-01  (-0.2534070E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716005 magnetization      -0.0024074

  free energy =  -0.182332202761E+04  energy without entropy=  -0.182332202761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1493
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6443: real time      0.6496
  RMM-DIIS:  cpu time      3.4182: real time      3.4474
    ORTHCH:  cpu time      0.1697: real time      0.1709
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5423: real time      5.5854

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.3630125E-01  (-0.3631597E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705151 magnetization       0.0002970

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  0.6294

  free energy =  -0.182335832886E+04  energy without entropy=  -0.182335832886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0114: real time      1.0169
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      3.3860: real time      3.4152
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4673: real time      5.5105

 eigenvalue-minimisations  :  3418
 total energy-change (2. order) :-0.8341947E-02  (-0.7726424E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698564 magnetization       0.0003007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  0.7828  0.7300

  free energy =  -0.182336667081E+04  energy without entropy=  -0.182336667081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.6361: real time      0.6415
  RMM-DIIS:  cpu time      2.9008: real time      2.9261
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9829: real time      5.0220

 eigenvalue-minimisations  :  2911
 total energy-change (2. order) :-0.9939581E-03  (-0.9143539E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710588 magnetization       0.0001835

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9707
  1.5670  0.6726  0.6726

  free energy =  -0.182336766477E+04  energy without entropy=  -0.182336766477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1828
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6404: real time      0.6457
  RMM-DIIS:  cpu time      2.5222: real time      2.5442
    ORTHCH:  cpu time      0.1370: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4617: real time      4.5294

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.1266817E-03  (-0.1222500E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710588 magnetization       0.0001835

  free energy =  -0.182336779145E+04  energy without entropy=  -0.182336779145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0493: real time      0.0494
    FORNL :  cpu time      1.7187: real time      1.7327
    FORCOR:  cpu time      1.1927: real time      1.1983
    FORHAR:  cpu time      0.0643: real time      0.0646
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779145 eV

  energy  without entropy=    -1823.36779145  energy(sigma->0) =    -1823.36779145
 
 d Force = 0.1478332E-05[ 0.138E-05, 0.158E-05]  d Energy =-0.1054879E-04 0.120E-04
 d Force = 0.2945311E-03[ 0.294E-03, 0.296E-03]  d Ewald  = 0.2945308E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007525    0.001790
  FORCE total and by dimension    0.031001    0.007524
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.981
    WAVPRE:  cpu time      0.4348: real time      0.4880
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135672.45 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6310: real time      0.6362
     LOOP+:  cpu time     34.4803: real time     34.8304


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      0.9855: real time      1.0208
     EDDAV:  cpu time      6.6170: real time      6.6709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.9008: real time      7.9926

 eigenvalue-minimisations  :  4260
 total energy-change (2. order) : 0.3116156E-01  (-0.1350251E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6681431 magnetization      -0.0011609

  free energy =  -0.182333650320E+04  energy without entropy=  -0.182333650320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0129: real time      1.0196
    EDDIAG:  cpu time      0.6504: real time      0.6559
  RMM-DIIS:  cpu time      3.2796: real time      3.3081
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3759: real time      5.4196

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) :-0.2466886E-01  (-0.2467124E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696044 magnetization      -0.0004430

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  0.5657

  free energy =  -0.182336117206E+04  energy without entropy=  -0.182336117206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6398: real time      0.6451
  RMM-DIIS:  cpu time      3.4435: real time      3.4741
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5306: real time      5.5745

 eigenvalue-minimisations  :  3519
 total energy-change (2. order) :-0.5879779E-02  (-0.5389904E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702924 magnetization       0.0000833

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5860
  0.5860  0.5860

  free energy =  -0.182336705184E+04  energy without entropy=  -0.182336705184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6404: real time      0.6614
  RMM-DIIS:  cpu time      2.8557: real time      2.8812
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1501: real time      0.1510
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9478: real time      5.0023

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.6200265E-03  (-0.5419534E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708374 magnetization       0.0000635

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7506
  0.8456  0.8456  0.5605

  free energy =  -0.182336767187E+04  energy without entropy=  -0.182336767187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1693: real time      0.1706
    SETDIJ:  cpu time      1.0131: real time      1.0179
    EDDIAG:  cpu time      0.6405: real time      0.6459
  RMM-DIIS:  cpu time      2.5842: real time      2.6068
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5465: real time      4.5815

 eigenvalue-minimisations  :  2377
 total energy-change (2. order) :-0.1174443E-03  (-0.1111188E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708374 magnetization       0.0000635

  free energy =  -0.182336778931E+04  energy without entropy=  -0.182336778931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7181: real time      1.7444
    FORCOR:  cpu time      1.1983: real time      1.2154
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778931 eV

  energy  without entropy=    -1823.36778931  energy(sigma->0) =    -1823.36778931
 
 d Force = 0.1480591E-05[ 0.138E-05, 0.158E-05]  d Energy =-0.2140150E-05 0.362E-05
 d Force = 0.3200623E-03[ 0.319E-03, 0.321E-03]  d Ewald  = 0.3200623E-03 0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007533    0.001773
  FORCE total and by dimension    0.030702    0.007530
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.961
    WAVPRE:  cpu time      0.4329: real time      0.4940
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135672.39 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6299: real time      0.6351
     LOOP+:  cpu time     33.7928: real time     34.1903


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1501
    SETDIJ:  cpu time      1.0159: real time      1.0204
     EDDAV:  cpu time      5.3022: real time      5.3460
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1459: real time      0.1767
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.6159: real time      6.6968

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.1158712E-01  (-0.2921272E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697466 magnetization      -0.0012104

  free energy =  -0.182335608475E+04  energy without entropy=  -0.182335608475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0143: real time      1.0189
    EDDIAG:  cpu time      0.6430: real time      0.6485
  RMM-DIIS:  cpu time      2.9874: real time      3.0129
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1496: real time      0.1506
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0815: real time      5.1203

 eigenvalue-minimisations  :  3013
 total energy-change (2. order) :-0.9333059E-02  (-0.9333114E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706509 magnetization      -0.0001407

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5388
  0.5388

  free energy =  -0.182336541780E+04  energy without entropy=  -0.182336541780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0138: real time      1.0184
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      3.0096: real time      3.0358
    ORTHCH:  cpu time      0.2358: real time      0.2437
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.4542: real time      0.4561
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5061: real time      5.5534

 eigenvalue-minimisations  :  2926
 total energy-change (2. order) :-0.2089629E-02  (-0.1871103E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710129 magnetization       0.0000381

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.6073  0.6073

  free energy =  -0.182336750743E+04  energy without entropy=  -0.182336750743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1546: real time      0.1602
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      2.4965: real time      2.5185
    ORTHCH:  cpu time      0.1361: real time      0.1372
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.5858: real time      4.6260

 eigenvalue-minimisations  :  2289
 total energy-change (2. order) :-0.2512513E-03  (-0.2097610E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713560 magnetization       0.0000443

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  0.8801  0.8801  0.5549

  free energy =  -0.182336775868E+04  energy without entropy=  -0.182336775868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0118: real time      1.0169
    EDDIAG:  cpu time      0.6446: real time      0.6501
  RMM-DIIS:  cpu time      2.3127: real time      2.3313
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2543: real time      4.2857

 eigenvalue-minimisations  :  1923
 total energy-change (2. order) :-0.4969259E-04  (-0.4555663E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713560 magnetization       0.0000443

  free energy =  -0.182336780838E+04  energy without entropy=  -0.182336780838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7512: real time      1.7648
    FORCOR:  cpu time      1.1922: real time      1.1986
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780838 eV

  energy  without entropy=    -1823.36780838  energy(sigma->0) =    -1823.36780838
 
 d Force = 0.1466347E-05[ 0.136E-05, 0.157E-05]  d Energy = 0.1906713E-04-0.176E-04
 d Force = 0.3399328E-03[ 0.339E-03, 0.341E-03]  d Ewald  = 0.3399326E-03 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007488    0.001759
  FORCE total and by dimension    0.030470    0.007485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.963
    WAVPRE:  cpu time      0.4387: real time      0.4920
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135671.95 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6262: real time      0.6314
     LOOP+:  cpu time     31.5662: real time     31.9036


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1479
    SETDIJ:  cpu time      1.0150: real time      1.0200
     EDDAV:  cpu time      5.4187: real time      5.4632
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1482: real time      0.1492
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7317: real time      6.7838

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1736106E-01  (-0.8101097E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710347 magnetization      -0.0012280

  free energy =  -0.182335039762E+04  energy without entropy=  -0.182335039762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6515: real time      0.6571
  RMM-DIIS:  cpu time      3.0348: real time      3.0608
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1328: real time      5.1727

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1367138E-01  (-0.1367388E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710278 magnetization      -0.0005079

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5128
  0.5128

  free energy =  -0.182336406900E+04  energy without entropy=  -0.182336406900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6491: real time      0.6546
  RMM-DIIS:  cpu time      3.2021: real time      3.2293
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1421: real time      0.1545
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2968: real time      5.3493

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.3237902E-02  (-0.3033602E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707982 magnetization      -0.0001750

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5668
  0.5668  0.5668

  free energy =  -0.182336730690E+04  energy without entropy=  -0.182336730690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6483: real time      0.6541
  RMM-DIIS:  cpu time      2.6476: real time      2.6693
    ORTHCH:  cpu time      0.1360: real time      0.1370
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7416: real time      4.7771

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.4166211E-03  (-0.3786136E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711628 magnetization      -0.0000821

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.7433  0.7433  0.4724

  free energy =  -0.182336772352E+04  energy without entropy=  -0.182336772352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1714: real time      0.1727
    SETDIJ:  cpu time      1.0144: real time      1.0197
    EDDIAG:  cpu time      0.6503: real time      0.6560
  RMM-DIIS:  cpu time      2.3373: real time      2.3671
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.3117: real time      4.3549

 eigenvalue-minimisations  :  2015
 total energy-change (2. order) :-0.7836424E-04  (-0.7201496E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711628 magnetization      -0.0000821

  free energy =  -0.182336780189E+04  energy without entropy=  -0.182336780189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7054: real time      1.7186
    FORCOR:  cpu time      1.1939: real time      1.2007
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780189 eV

  energy  without entropy=    -1823.36780189  energy(sigma->0) =    -1823.36780189
 
 d Force = 0.1424015E-05[ 0.130E-05, 0.155E-05]  d Energy =-0.6490402E-05 0.791E-05
 d Force = 0.3557373E-03[ 0.355E-03, 0.357E-03]  d Ewald  = 0.3557377E-03-0.429E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007423    0.001753
  FORCE total and by dimension    0.030356    0.007420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.972
    WAVPRE:  cpu time      0.4478: real time      0.5008
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135672.41 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6262: real time      0.6314
     LOOP+:  cpu time     31.7008: real time     32.0341


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1498
    SETDIJ:  cpu time      1.0164: real time      1.0218
     EDDAV:  cpu time      5.7666: real time      5.8132
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      7.0816: real time      7.1361

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1980156E-01  (-0.4107970E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691635 magnetization      -0.0020833

  free energy =  -0.182334792196E+04  energy without entropy=  -0.182334792196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1502
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6449: real time      0.6503
  RMM-DIIS:  cpu time      3.1971: real time      3.2243
    ORTHCH:  cpu time      0.1381: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2901: real time      5.3324

 eigenvalue-minimisations  :  3286
 total energy-change (2. order) :-0.1592244E-01  (-0.1592280E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702969 magnetization      -0.0006198

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5258
  0.5258

  free energy =  -0.182336384440E+04  energy without entropy=  -0.182336384440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6369: real time      0.6424
  RMM-DIIS:  cpu time      3.4152: real time      3.4455
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4975: real time      5.5414

 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.3451456E-02  (-0.3194295E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706628 magnetization      -0.0000623

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5706
  0.5706  0.5706

  free energy =  -0.182336729586E+04  energy without entropy=  -0.182336729586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1554: real time      0.1603
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6399: real time      0.6454
  RMM-DIIS:  cpu time      2.7128: real time      2.7366
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2483: real time      0.2499
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9106: real time      4.9525

 eigenvalue-minimisations  :  2673
 total energy-change (2. order) :-0.4232228E-03  (-0.3763726E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710615 magnetization      -0.0000237

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.7695  0.7695  0.5038

  free energy =  -0.182336771908E+04  energy without entropy=  -0.182336771908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1607
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6393: real time      0.6449
  RMM-DIIS:  cpu time      2.3980: real time      2.4182
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3461: real time      4.3796

 eigenvalue-minimisations  :  2238
 total energy-change (2. order) :-0.8500943E-04  (-0.8078959E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710615 magnetization      -0.0000237

  free energy =  -0.182336780409E+04  energy without entropy=  -0.182336780409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.7105: real time      1.7243
    FORCOR:  cpu time      1.1918: real time      1.1979
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780409 eV

  energy  without entropy=    -1823.36780409  energy(sigma->0) =    -1823.36780409
 
 d Force = 0.1390998E-05[ 0.130E-05, 0.148E-05]  d Energy = 0.2202447E-05-0.811E-06
 d Force = 0.3684687E-03[ 0.367E-03, 0.370E-03]  d Ewald  = 0.3684687E-03-0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007354    0.001739
  FORCE total and by dimension    0.030118    0.007350
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.976
    WAVPRE:  cpu time     12.5410: real time     13.0079
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135674.80 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6278: real time      0.6328
     LOOP+:  cpu time     44.7091: real time     45.4393


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0192: real time      1.0243
     EDDAV:  cpu time      5.7059: real time      5.7564
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      7.0243: real time      7.0825

 eigenvalue-minimisations  :  3498
 total energy-change (2. order) : 0.1249543E-01  (-0.4411044E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698349 magnetization       0.0016815

  free energy =  -0.182335522365E+04  energy without entropy=  -0.182335522365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1694: real time      0.1706
    SETDIJ:  cpu time      1.0131: real time      1.0208
    EDDIAG:  cpu time      0.6609: real time      0.6665
  RMM-DIIS:  cpu time      3.1473: real time      3.1744
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2784: real time      5.3221

 eigenvalue-minimisations  :  3215
 total energy-change (2. order) :-0.9987307E-02  (-0.9986844E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707696 magnetization       0.0005793

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5366
  0.5366

  free energy =  -0.182336521095E+04  energy without entropy=  -0.182336521095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6373: real time      0.6427
  RMM-DIIS:  cpu time      3.3281: real time      3.3574
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4105: real time      5.4535

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.2312772E-02  (-0.2086720E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710113 magnetization       0.0000990

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5597
  0.5597  0.5597

  free energy =  -0.182336752373E+04  energy without entropy=  -0.182336752373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6379: real time      0.6435
  RMM-DIIS:  cpu time      2.5663: real time      2.5892
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6496: real time      4.6864

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) :-0.2381323E-03  (-0.1981711E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713333 magnetization       0.0000440

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.7787  0.7787  0.5185

  free energy =  -0.182336776186E+04  energy without entropy=  -0.182336776186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.6397: real time      0.6453
  RMM-DIIS:  cpu time      2.3207: real time      2.3402
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2583: real time      4.2906

 eigenvalue-minimisations  :  2062
 total energy-change (2. order) :-0.5095246E-04  (-0.4740623E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713333 magnetization       0.0000440

  free energy =  -0.182336781281E+04  energy without entropy=  -0.182336781281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0497: real time      0.0498
    FORNL :  cpu time      1.7045: real time      1.7178
    FORCOR:  cpu time      1.1901: real time      1.1961
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781281 eV

  energy  without entropy=    -1823.36781281  energy(sigma->0) =    -1823.36781281
 
 d Force = 0.1333249E-05[ 0.119E-05, 0.148E-05]  d Energy = 0.8720737E-05-0.739E-05
 d Force = 0.3771453E-03[ 0.376E-03, 0.378E-03]  d Ewald  = 0.3771455E-03-0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007233    0.001710
  FORCE total and by dimension    0.029621    0.007227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.974
    WAVPRE:  cpu time      0.4368: real time      0.5197
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135677.20 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6255: real time      0.6316
     LOOP+:  cpu time     32.0906: real time     32.4345


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0138: real time      1.0189
     EDDAV:  cpu time      5.4283: real time      5.4863
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      6.7415: real time      6.8070

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) : 0.7374660E-02  (-0.1110832E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6720943 magnetization      -0.0000999

  free energy =  -0.182336038720E+04  energy without entropy=  -0.182336038720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1601: real time      0.1644
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6443: real time      0.6498
  RMM-DIIS:  cpu time      3.0885: real time      3.1154
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1916: real time      5.2354

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.5728377E-02  (-0.5727628E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712283 magnetization       0.0003097

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5621
  0.5621

  free energy =  -0.182336611557E+04  energy without entropy=  -0.182336611557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0138: real time      1.0196
    EDDIAG:  cpu time      0.6635: real time      0.6691
  RMM-DIIS:  cpu time      3.3395: real time      3.3684
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4482: real time      5.4917

 eigenvalue-minimisations  :  3261
 total energy-change (2. order) :-0.1538262E-02  (-0.1496222E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707438 magnetization       0.0002000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5490
  0.5490  0.5490

  free energy =  -0.182336765384E+04  energy without entropy=  -0.182336765384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0089: real time      1.0178
    EDDIAG:  cpu time      0.6375: real time      0.6431
  RMM-DIIS:  cpu time      2.4236: real time      2.4444
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3548: real time      4.3924

 eigenvalue-minimisations  :  2311
 total energy-change (2. order) :-0.1315444E-03  (-0.1253764E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707438 magnetization       0.0002000

  free energy =  -0.182336778538E+04  energy without entropy=  -0.182336778538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1434: real time      0.1443
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7054: real time      1.7192
    FORCOR:  cpu time      1.1884: real time      1.1942
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778538 eV

  energy  without entropy=    -1823.36778538  energy(sigma->0) =    -1823.36778538
 
 d Force = 0.1203898E-05[ 0.105E-05, 0.136E-05]  d Energy =-0.2742965E-04 0.286E-04
 d Force = 0.3814459E-03[ 0.380E-03, 0.383E-03]  d Ewald  = 0.3814459E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2111


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007105    0.001690
  FORCE total and by dimension    0.029276    0.007099
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.4325: real time      0.4858
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135678.52 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6250: real time      0.6301
     LOOP+:  cpu time     27.1990: real time     27.4892


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1481
    SETDIJ:  cpu time      1.0165: real time      1.0215
     EDDAV:  cpu time      7.1991: real time      7.2590
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1582: real time      0.1592
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.5260: real time      8.5936

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.3993842E-01  (-0.1984414E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698092 magnetization       0.0021479

  free energy =  -0.182332771541E+04  energy without entropy=  -0.182332771541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1837: real time      0.1850
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6452: real time      0.6505
  RMM-DIIS:  cpu time      3.2726: real time      3.3002
    ORTHCH:  cpu time      0.1401: real time      0.1412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1499: real time      0.1510
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4084: real time      5.4502

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.3287917E-01  (-0.3287967E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699432 magnetization      -0.0003079

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4971
  0.4971

  free energy =  -0.182336059458E+04  energy without entropy=  -0.182336059458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.7208: real time      0.7329
  RMM-DIIS:  cpu time      3.4261: real time      3.4556
    ORTHCH:  cpu time      0.1362: real time      0.1374
       DOS:  cpu time      0.0005: real time      0.0060
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5907: real time      5.6462

 eigenvalue-minimisations  :  3461
 total energy-change (2. order) :-0.6181888E-02  (-0.5850873E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696358 magnetization      -0.0006662

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5290
  0.5290  0.5290

  free energy =  -0.182336677647E+04  energy without entropy=  -0.182336677647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6341: real time      0.6397
  RMM-DIIS:  cpu time      2.9125: real time      2.9370
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1517: real time      0.1527
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9994: real time      5.0379

 eigenvalue-minimisations  :  2850
 total energy-change (2. order) :-0.8982441E-03  (-0.8703298E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701425 magnetization      -0.0004632

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5835
  0.6575  0.6575  0.4354

  free energy =  -0.182336767471E+04  energy without entropy=  -0.182336767471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0131: real time      1.0183
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      2.4668: real time      2.4908
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3992: real time      4.4360

 eigenvalue-minimisations  :  2365
 total energy-change (2. order) :-0.1223547E-03  (-0.1203737E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701425 magnetization      -0.0004632

  free energy =  -0.182336779707E+04  energy without entropy=  -0.182336779707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0483: real time      0.0486
    FORNL :  cpu time      2.7305: real time      2.7521
    FORCOR:  cpu time      1.2591: real time      1.2665
    FORHAR:  cpu time      0.0621: real time      0.0624
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779707 eV

  energy  without entropy=    -1823.36779707  energy(sigma->0) =    -1823.36779707
 
 d Force = 0.1076646E-05[ 0.938E-06, 0.121E-05]  d Energy = 0.1168481E-04-0.106E-04
 d Force = 0.3796502E-03[ 0.378E-03, 0.381E-03]  d Ewald  = 0.3796498E-03 0.466E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2127: real time      1.2198


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006870    0.001696
  FORCE total and by dimension    0.029371    0.006862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.005
    WAVPRE:  cpu time      0.4338: real time      0.4918
    FEWALD:  cpu time      0.0069: real time      0.0071

 real space projection operators:
  total allocation   :     135678.58 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6292: real time      0.6342
     LOOP+:  cpu time     35.4944: real time     35.8471


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0152: real time      1.0203
     EDDAV:  cpu time      6.1745: real time      6.2270
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.4896: real time      7.5497

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) : 0.1621862E-01  (-0.5179120E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695744 magnetization       0.0008789

  free energy =  -0.182335145609E+04  energy without entropy=  -0.182335145609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1674
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6509: real time      0.6564
  RMM-DIIS:  cpu time      3.2841: real time      3.3123
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1453: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3836: real time      5.4436

 eigenvalue-minimisations  :  3294
 total energy-change (2. order) :-0.1252845E-01  (-0.1252641E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703378 magnetization       0.0001724

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.5845

  free energy =  -0.182336398454E+04  energy without entropy=  -0.182336398454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0121: real time      1.0173
    EDDIAG:  cpu time      0.6367: real time      0.6423
  RMM-DIIS:  cpu time      3.4152: real time      3.4462
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1471: real time      0.1483
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5001: real time      5.5454

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.3463810E-02  (-0.3265759E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707028 magnetization      -0.0001350

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5835
  0.5835  0.5835

  free energy =  -0.182336744835E+04  energy without entropy=  -0.182336744835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.6365: real time      2.6592
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7222: real time      4.7583

 eigenvalue-minimisations  :  2572
 total energy-change (2. order) :-0.2905420E-03  (-0.2583099E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711330 magnetization      -0.0001207

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  0.8623  0.8623  0.5560

  free energy =  -0.182336773889E+04  energy without entropy=  -0.182336773889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0113: real time      1.0166
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      2.5083: real time      2.5341
    ORTHCH:  cpu time      0.1648: real time      0.1659
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4697: real time      4.5085

 eigenvalue-minimisations  :  2243
 total energy-change (2. order) :-0.7537264E-04  (-0.7266317E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711330 magnetization      -0.0001207

  free energy =  -0.182336781427E+04  energy without entropy=  -0.182336781427E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1438: real time      0.1447
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7131: real time      1.7261
    FORCOR:  cpu time      1.1945: real time      1.2009
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781427 eV

  energy  without entropy=    -1823.36781427  energy(sigma->0) =    -1823.36781427
 
 d Force = 0.1000958E-05[ 0.891E-06, 0.111E-05]  d Energy = 0.1720032E-04-0.162E-04
 d Force = 0.3723983E-03[ 0.371E-03, 0.374E-03]  d Ewald  = 0.3723984E-03-0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2194: real time      1.2318


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006706    0.001704
  FORCE total and by dimension    0.029516    0.006699
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
    WAVPRE:  cpu time      0.4479: real time      0.4948
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.70 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6247: real time      0.6299
     LOOP+:  cpu time     33.0730: real time     33.4102


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1474
    SETDIJ:  cpu time      1.0152: real time      1.0201
     EDDAV:  cpu time      9.4736: real time      9.5522
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time     10.7840: real time     10.8701

 eigenvalue-minimisations  :  6606
 total energy-change (2. order) : 0.1598300E+00  (-0.2136632E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6619082 magnetization       0.0004815

  free energy =  -0.182320790889E+04  energy without entropy=  -0.182320790889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1859: real time      0.1873
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6443: real time      0.6504
  RMM-DIIS:  cpu time      3.3860: real time      3.4148
    ORTHCH:  cpu time      0.1407: real time      0.1419
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5219: real time      5.5655

 eigenvalue-minimisations  :  3481
 total energy-change (2. order) :-0.1323339E+00  (-0.1323769E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6665904 magnetization       0.0018212

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4788
  0.4788

  free energy =  -0.182334024282E+04  energy without entropy=  -0.182334024282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6359: real time      0.6414
  RMM-DIIS:  cpu time      3.5899: real time      3.6208
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6706: real time      5.7152

 eigenvalue-minimisations  :  3714
 total energy-change (2. order) :-0.2350714E-01  (-0.2105724E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6675041 magnetization       0.0011773

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5601
  0.5601  0.5601

  free energy =  -0.182336374996E+04  energy without entropy=  -0.182336374996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.7782: real time      0.7842
  RMM-DIIS:  cpu time      3.4994: real time      3.5300
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7243: real time      5.7691

 eigenvalue-minimisations  :  3564
 total energy-change (2. order) :-0.3461142E-02  (-0.3231383E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690067 magnetization       0.0007519

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6956  0.6956  0.4606

  free energy =  -0.182336721110E+04  energy without entropy=  -0.182336721110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0210: real time      1.0325
    EDDIAG:  cpu time      0.6471: real time      0.6531
  RMM-DIIS:  cpu time      2.9686: real time      2.9943
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0694: real time      5.1156

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.5024199E-03  (-0.4838885E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700821 magnetization       0.0005669

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7033
  0.9107  0.9107  0.4958  0.4958

  free energy =  -0.182336771352E+04  energy without entropy=  -0.182336771352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      2.5247: real time      2.5468
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4620: real time      4.4969

 eigenvalue-minimisations  :  2403
 total energy-change (2. order) :-0.8878719E-04  (-0.8262558E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700821 magnetization       0.0005669

  free energy =  -0.182336780231E+04  energy without entropy=  -0.182336780231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
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  183       -0.000   0.000   0.000  -0.000
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  185        0.000   0.000   0.000   0.000
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  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7250: real time      1.7392
    FORCOR:  cpu time      1.1898: real time      1.1959
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780231 eV

  energy  without entropy=    -1823.36780231  energy(sigma->0) =    -1823.36780231
 
 d Force = 0.9055770E-06[ 0.744E-06, 0.107E-05]  d Energy =-0.1195441E-04 0.129E-04
 d Force = 0.3619700E-03[ 0.361E-03, 0.363E-03]  d Ewald  = 0.3619697E-03 0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006566    0.001731
  FORCE total and by dimension    0.029984    0.006566
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.031 BETA=-1.039
    WAVPRE:  cpu time      0.4399: real time      0.4886
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.45 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6258: real time      0.6310
     LOOP+:  cpu time     42.7604: real time     43.1683


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1488
    SETDIJ:  cpu time      1.0162: real time      1.0213
     EDDAV:  cpu time      8.6172: real time      8.6904
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      9.9326: real time     10.0137

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.1328928E+00  (-0.1659555E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6611675 magnetization       0.0056802

  free energy =  -0.182323482072E+04  energy without entropy=  -0.182323482072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6537: real time      0.6619
  RMM-DIIS:  cpu time      3.3619: real time      3.3911
    ORTHCH:  cpu time      0.2151: real time      0.2164
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5397: real time      5.5855

 eigenvalue-minimisations  :  3474
 total energy-change (2. order) :-0.1089199E+00  (-0.1089287E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6666197 magnetization       0.0012621

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4981
  0.4981

  free energy =  -0.182334374058E+04  energy without entropy=  -0.182334374058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6335: real time      0.6389
  RMM-DIIS:  cpu time      3.6353: real time      3.6676
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1437: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7139: real time      5.7599

 eigenvalue-minimisations  :  3745
 total energy-change (2. order) :-0.2045330E-01  (-0.1849717E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6678223 magnetization       0.0000677

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5643
  0.5643  0.5643

  free energy =  -0.182336419388E+04  energy without entropy=  -0.182336419388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.7030: real time      0.7102
  RMM-DIIS:  cpu time      3.4501: real time      3.4797
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5979: real time      5.6430

 eigenvalue-minimisations  :  3516
 total energy-change (2. order) :-0.3100491E-02  (-0.2894679E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691027 magnetization      -0.0000046

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.7167  0.7167  0.4730

  free energy =  -0.182336729437E+04  energy without entropy=  -0.182336729437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6333: real time      0.6387
  RMM-DIIS:  cpu time      2.9607: real time      2.9864
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1484: real time      0.1494
    MIXING:  cpu time      0.0025: real time      0.0111
    --------------------------------------------
      LOOP:  cpu time      5.0438: real time      5.0919

 eigenvalue-minimisations  :  2994
 total energy-change (2. order) :-0.4368061E-03  (-0.4217291E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702723 magnetization       0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  1.0579  1.0579  0.5395  0.5395

  free energy =  -0.182336773118E+04  energy without entropy=  -0.182336773118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1743: real time      0.1756
    SETDIJ:  cpu time      1.1158: real time      1.1217
    EDDIAG:  cpu time      1.2485: real time      1.7011
  RMM-DIIS:  cpu time      2.4605: real time      2.4817
    ORTHCH:  cpu time      0.1400: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.1398: real time      5.6217

 eigenvalue-minimisations  :  2406
 total energy-change (2. order) :-0.7464392E-04  (-0.7026236E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702723 magnetization       0.0000000

  free energy =  -0.182336780582E+04  energy without entropy=  -0.182336780582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      1.7105: real time      1.7235
    FORCOR:  cpu time      1.2036: real time      1.2098
    FORHAR:  cpu time      0.0894: real time      0.0899
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780582 eV

  energy  without entropy=    -1823.36780582  energy(sigma->0) =    -1823.36780582
 
 d Force = 0.8277966E-06[ 0.718E-06, 0.938E-06]  d Energy = 0.3510911E-05-0.268E-05
 d Force = 0.3461649E-03[ 0.345E-03, 0.347E-03]  d Ewald  = 0.3461653E-03-0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006378    0.001731
  FORCE total and by dimension    0.029983    0.006372
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.956
    WAVPRE:  cpu time      0.4355: real time      0.5015
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.20 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6273: real time      0.6335
     LOOP+:  cpu time     42.4852: real time     43.3437


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0152: real time      1.0202
     EDDAV:  cpu time      5.4056: real time      5.4514
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1494: real time      0.1503
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.7260: real time      6.7794

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1210844E-01  (-0.4194808E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6739003 magnetization      -0.0008270

  free energy =  -0.182335562273E+04  energy without entropy=  -0.182335562273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6474: real time      0.6528
  RMM-DIIS:  cpu time      3.3245: real time      3.3539
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1443: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4197: real time      5.4629

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.9029774E-02  (-0.9031627E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714317 magnetization      -0.0009130

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.182336465251E+04  energy without entropy=  -0.182336465251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1625: real time      0.1663
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      3.4757: real time      3.5056
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5770: real time      5.6230

 eigenvalue-minimisations  :  3514
 total energy-change (2. order) :-0.2912472E-02  (-0.2850315E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702326 magnetization      -0.0003669

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009  0.6009

  free energy =  -0.182336756498E+04  energy without entropy=  -0.182336756498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0121: real time      1.0169
    EDDIAG:  cpu time      0.6403: real time      0.6457
  RMM-DIIS:  cpu time      2.6203: real time      2.6429
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7057: real time      4.7422

 eigenvalue-minimisations  :  2583
 total energy-change (2. order) :-0.2082252E-03  (-0.2002868E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708621 magnetization      -0.0002317

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8441
  0.9560  0.9560  0.6201

  free energy =  -0.182336777321E+04  energy without entropy=  -0.182336777321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0110: real time      1.0161
    EDDIAG:  cpu time      0.6408: real time      0.6461
  RMM-DIIS:  cpu time      2.3628: real time      2.3832
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2996: real time      4.3327

 eigenvalue-minimisations  :  2258
 total energy-change (2. order) :-0.4648200E-04  (-0.4693716E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708621 magnetization      -0.0002317

  free energy =  -0.182336781969E+04  energy without entropy=  -0.182336781969E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0601: real time      0.0604
    FORNL :  cpu time      1.7606: real time      1.7751
    FORCOR:  cpu time      1.1901: real time      1.1967
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781969 eV

  energy  without entropy=    -1823.36781969  energy(sigma->0) =    -1823.36781969
 
 d Force = 0.8161065E-06[ 0.721E-06, 0.911E-06]  d Energy = 0.1386502E-04-0.130E-04
 d Force = 0.3254050E-03[ 0.324E-03, 0.326E-03]  d Ewald  = 0.3254045E-03 0.466E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006276    0.001745
  FORCE total and by dimension    0.030233    0.006275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
    WAVPRE:  cpu time      0.4344: real time      0.4834
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135677.95 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6866: real time      0.6940
     LOOP+:  cpu time     32.3220: real time     32.6316


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1595
    SETDIJ:  cpu time      1.0156: real time      1.0208
     EDDAV:  cpu time      6.9985: real time      7.0609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.3225: real time      8.3928

 eigenvalue-minimisations  :  4668
 total energy-change (2. order) : 0.3872807E-01  (-0.2134091E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707172 magnetization       0.0031576

  free energy =  -0.182332904514E+04  energy without entropy=  -0.182332904514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.7146: real time      0.7205
  RMM-DIIS:  cpu time      3.3341: real time      3.3631
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1436: real time      0.1446
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4928: real time      5.5359

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.3052629E-01  (-0.3053534E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699677 magnetization       0.0003324

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5271
  0.5271

  free energy =  -0.182335957143E+04  energy without entropy=  -0.182335957143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      3.5880: real time      3.6192
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6737: real time      5.7185

 eigenvalue-minimisations  :  3653
 total energy-change (2. order) :-0.7437571E-02  (-0.7008503E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6692333 magnetization      -0.0002150

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5372
  0.5372  0.5372

  free energy =  -0.182336700900E+04  energy without entropy=  -0.182336700900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1805: real time      0.1818
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.8896: real time      2.9140
    ORTHCH:  cpu time      0.1691: real time      0.1703
       DOS:  cpu time      0.0095: real time      0.0096
    CHARGE:  cpu time      0.1856: real time      0.1870
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0868: real time      5.1258

 eigenvalue-minimisations  :  2865
 total energy-change (2. order) :-0.6737851E-03  (-0.6173616E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699753 magnetization      -0.0001995

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.7112  0.7112  0.4830

  free energy =  -0.182336768279E+04  energy without entropy=  -0.182336768279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1836: real time      0.1850
    SETDIJ:  cpu time      1.0135: real time      1.0189
    EDDIAG:  cpu time      0.6469: real time      0.6525
  RMM-DIIS:  cpu time      2.5378: real time      2.5595
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5198: real time      4.5550

 eigenvalue-minimisations  :  2474
 total energy-change (2. order) :-0.1180381E-03  (-0.1140665E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699753 magnetization      -0.0001995

  free energy =  -0.182336780083E+04  energy without entropy=  -0.182336780083E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1756: real time      0.1767
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7097: real time      1.7236
    FORCOR:  cpu time      1.1907: real time      1.1969
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780083 eV

  energy  without entropy=    -1823.36780083  energy(sigma->0) =    -1823.36780083
 
 d Force = 0.8071227E-06[ 0.692E-06, 0.923E-06]  d Energy =-0.1886082E-04 0.197E-04
 d Force = 0.3025663E-03[ 0.302E-03, 0.304E-03]  d Ewald  = 0.3025663E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006125    0.001765
  FORCE total and by dimension    0.030574    0.006124
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.024
    WAVPRE:  cpu time      0.4377: real time      0.4897
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135677.39 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6270: real time      0.6323
     LOOP+:  cpu time     34.6080: real time     34.9365


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1500
    SETDIJ:  cpu time      1.0144: real time      1.0197
     EDDAV:  cpu time      5.2074: real time      5.2500
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.5210: real time      6.5715

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.6849166E-02  (-0.2193867E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716205 magnetization      -0.0010222

  free energy =  -0.182336083362E+04  energy without entropy=  -0.182336083362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1664
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.6490: real time      0.6545
  RMM-DIIS:  cpu time      3.2037: real time      3.2315
    ORTHCH:  cpu time      0.1393: real time      0.1445
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3043: real time      5.3651

 eigenvalue-minimisations  :  3281
 total energy-change (2. order) :-0.5130140E-02  (-0.5128653E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709915 magnetization      -0.0011455

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  0.6119

  free energy =  -0.182336596376E+04  energy without entropy=  -0.182336596376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6414: real time      0.6480
  RMM-DIIS:  cpu time      3.2288: real time      3.2582
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.3178: real time      5.3617

 eigenvalue-minimisations  :  3274
 total energy-change (2. order) :-0.1679597E-02  (-0.1632724E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705941 magnetization      -0.0004914

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6048
  0.6048  0.6048

  free energy =  -0.182336764336E+04  energy without entropy=  -0.182336764336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0124: real time      1.0170
    EDDIAG:  cpu time      0.6395: real time      0.6448
  RMM-DIIS:  cpu time      2.5472: real time      2.5686
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4834: real time      4.5170

 eigenvalue-minimisations  :  2402
 total energy-change (2. order) :-0.1419434E-03  (-0.1331976E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705941 magnetization      -0.0004914

  free energy =  -0.182336778530E+04  energy without entropy=  -0.182336778530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1427
    FORLOC:  cpu time      0.0499: real time      0.0502
    FORNL :  cpu time      1.7126: real time      1.7262
    FORCOR:  cpu time      1.2421: real time      1.2560
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778530 eV

  energy  without entropy=    -1823.36778530  energy(sigma->0) =    -1823.36778530
 
 d Force = 0.8309373E-06[ 0.757E-06, 0.905E-06]  d Energy =-0.1552411E-04 0.164E-04
 d Force = 0.2755812E-03[ 0.275E-03, 0.276E-03]  d Ewald  = 0.2755813E-03-0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2209: real time      1.2273


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006009    0.001766
  FORCE total and by dimension    0.030580    0.006008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367738 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
    WAVPRE:  cpu time      0.4436: real time      0.5002
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135677.30 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6272: real time      0.6324
     LOOP+:  cpu time     27.1794: real time     27.4774


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1483
    SETDIJ:  cpu time      1.0158: real time      1.0203
     EDDAV:  cpu time      7.3320: real time      7.3944
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0040: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      8.6485: real time      8.7180

 eigenvalue-minimisations  :  4836
 total energy-change (2. order) : 0.3173029E+00  (-0.3761847E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6569058 magnetization      -0.0172352

  free energy =  -0.182305034050E+04  energy without entropy=  -0.182305034050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6434: real time      0.6491
  RMM-DIIS:  cpu time      3.3728: real time      3.4016
    ORTHCH:  cpu time      0.1435: real time      0.1448
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4692: real time      5.5121

 eigenvalue-minimisations  :  3443
 total energy-change (2. order) :-0.2548495E+00  (-0.2548902E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6644388 magnetization      -0.0029988

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4772
  0.4772

  free energy =  -0.182330519005E+04  energy without entropy=  -0.182330519005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6424: real time      0.6478
  RMM-DIIS:  cpu time      3.6690: real time      3.7017
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7572: real time      5.8030

 eigenvalue-minimisations  :  3783
 total energy-change (2. order) :-0.5548223E-01  (-0.4564132E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6665165 magnetization       0.0010052

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5557
  0.5557  0.5557

  free energy =  -0.182336067228E+04  energy without entropy=  -0.182336067228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1694
    SETDIJ:  cpu time      1.0137: real time      1.0182
    EDDIAG:  cpu time      0.6338: real time      0.6393
  RMM-DIIS:  cpu time      3.2404: real time      3.2681
    ORTHCH:  cpu time      0.1455: real time      0.1468
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3504: real time      5.3915

 eigenvalue-minimisations  :  3215
 total energy-change (2. order) :-0.6012690E-02  (-0.5287563E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6682182 magnetization       0.0009434

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6811  0.6811  0.4420

  free energy =  -0.182336668497E+04  energy without entropy=  -0.182336668497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0127: real time      1.0173
    EDDIAG:  cpu time      0.7280: real time      0.7738
  RMM-DIIS:  cpu time      2.9321: real time      2.9570
    ORTHCH:  cpu time      0.1415: real time      0.1440
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1092: real time      5.1892

 eigenvalue-minimisations  :  2938
 total energy-change (2. order) :-0.9718718E-03  (-0.9301377E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696196 magnetization       0.0008734

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.8317  0.8317  0.4660  0.4660

  free energy =  -0.182336765684E+04  energy without entropy=  -0.182336765684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6348: real time      0.6409
  RMM-DIIS:  cpu time      2.5325: real time      2.5591
    ORTHCH:  cpu time      0.1560: real time      0.1615
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4848: real time      4.5289

 eigenvalue-minimisations  :  2458
 total energy-change (2. order) :-0.1330927E-03  (-0.1228876E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696196 magnetization       0.0008734

  free energy =  -0.182336778993E+04  energy without entropy=  -0.182336778993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7054: real time      1.7213
    FORCOR:  cpu time      1.1916: real time      1.1972
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778993 eV

  energy  without entropy=    -1823.36778993  energy(sigma->0) =    -1823.36778993
 
 d Force = 0.8719826E-06[ 0.771E-06, 0.973E-06]  d Energy = 0.4630027E-05-0.376E-05
 d Force = 0.2454795E-03[ 0.245E-03, 0.246E-03]  d Ewald  = 0.2454794E-03 0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005731    0.001803
  FORCE total and by dimension    0.031223    0.005731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.019
    WAVPRE:  cpu time     12.6750: real time     13.1114
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135677.70 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6583: real time      0.6633
     LOOP+:  cpu time     52.5645: real time     53.3795


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0193: real time      1.0240
     EDDAV:  cpu time      9.2245: real time      9.3036
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.5433: real time     10.6297

 eigenvalue-minimisations  :  6522
 total energy-change (2. order) : 0.2942993E+00  (-0.1015993E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6483168 magnetization      -0.0135281

  free energy =  -0.182307335753E+04  energy without entropy=  -0.182307335753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1506
    SETDIJ:  cpu time      1.0128: real time      1.0199
    EDDIAG:  cpu time      0.6490: real time      0.6546
  RMM-DIIS:  cpu time      3.4267: real time      3.4561
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5237: real time      5.5691

 eigenvalue-minimisations  :  3455
 total energy-change (2. order) :-0.2329393E+00  (-0.2329423E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6622516 magnetization      -0.0037958

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5397
  0.5397

  free energy =  -0.182330629683E+04  energy without entropy=  -0.182330629683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6364: real time      0.6420
  RMM-DIIS:  cpu time      3.6436: real time      3.6753
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1436: real time      0.1444
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7256: real time      5.7707

 eigenvalue-minimisations  :  3751
 total energy-change (2. order) :-0.5449867E-01  (-0.4809951E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6683249 magnetization       0.0008560

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5311
  0.5311  0.5311

  free energy =  -0.182336079550E+04  energy without entropy=  -0.182336079550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6358: real time      0.6412
  RMM-DIIS:  cpu time      3.5320: real time      4.5800
    ORTHCH:  cpu time      0.1739: real time      0.1761
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6516: real time      6.7143

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.5922385E-02  (-0.5420249E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692971 magnetization       0.0007656

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6970
  0.7891  0.7891  0.5128

  free energy =  -0.182336671789E+04  energy without entropy=  -0.182336671789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1960: real time      0.1973
    SETDIJ:  cpu time      1.0183: real time      1.0253
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      3.2197: real time      3.2473
    ORTHCH:  cpu time      0.1841: real time      0.2856
       DOS:  cpu time      0.0214: real time      0.0214
    CHARGE:  cpu time      0.1679: real time      0.1690
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4501: real time      5.5940

 eigenvalue-minimisations  :  3190
 total energy-change (2. order) :-0.9098136E-03  (-0.8708360E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707057 magnetization       0.0005527

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  1.1170  1.1170  0.6165  0.5721

  free energy =  -0.182336762770E+04  energy without entropy=  -0.182336762770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1585
    SETDIJ:  cpu time      1.0119: real time      1.0166
    EDDIAG:  cpu time      0.6396: real time      0.6449
  RMM-DIIS:  cpu time      2.5732: real time      2.5954
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5205: real time      4.5552

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1567438E-03  (-0.1465040E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707057 magnetization       0.0005527

  free energy =  -0.182336778444E+04  energy without entropy=  -0.182336778444E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1490: real time      0.1532
    FORLOC:  cpu time      0.0497: real time      0.0500
    FORNL :  cpu time      1.7045: real time      1.7179
    FORCOR:  cpu time      1.1661: real time      1.1977
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778444 eV

  energy  without entropy=    -1823.36778444  energy(sigma->0) =    -1823.36778444
 
 d Force = 0.8919457E-06[ 0.776E-06, 0.101E-05]  d Energy =-0.5488866E-05 0.638E-05
 d Force = 0.2133808E-03[ 0.213E-03, 0.214E-03]  d Ewald  = 0.2133811E-03-0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005645    0.001793
  FORCE total and by dimension    0.031053    0.005644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.981
    WAVPRE:  cpu time      0.4414: real time      0.4887
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135678.39 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6231: real time      0.6288
     LOOP+:  cpu time     42.8690: real time     44.4124


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1805: real time      0.1822
    SETDIJ:  cpu time      1.0160: real time      1.0207
     EDDAV:  cpu time      6.3784: real time      6.4325
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1458: real time      0.1469
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      7.7264: real time      7.7880

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.5783621E-01  (-0.3709048E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6775020 magnetization      -0.0033746

  free energy =  -0.182330979149E+04  energy without entropy=  -0.182330979149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1615
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6514: real time      0.6570
  RMM-DIIS:  cpu time      3.4196: real time      3.4496
    ORTHCH:  cpu time      0.1360: real time      0.1370
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5248: real time      5.5722

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.4536421E-01  (-0.4540530E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705667 magnetization      -0.0012302

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483

  free energy =  -0.182335515570E+04  energy without entropy=  -0.182335515570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.7567: real time      0.7626
  RMM-DIIS:  cpu time      3.6067: real time      3.6384
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8084: real time      5.8543

 eigenvalue-minimisations  :  3711
 total energy-change (2. order) :-0.1112591E-01  (-0.1041815E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6680358 magnetization       0.0000715

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  0.6992  0.6992

  free energy =  -0.182336628162E+04  energy without entropy=  -0.182336628162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2166: real time      0.2187
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6401: real time      0.6460
  RMM-DIIS:  cpu time      3.1861: real time      3.2138
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3402: real time      5.3827

 eigenvalue-minimisations  :  3234
 total energy-change (2. order) :-0.1255206E-02  (-0.1138748E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698178 magnetization       0.0001940

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9256
  1.3493  0.8071  0.6205

  free energy =  -0.182336753682E+04  energy without entropy=  -0.182336753682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0117: real time      1.0167
    EDDIAG:  cpu time      0.6345: real time      0.6400
  RMM-DIIS:  cpu time      2.7085: real time      2.7622
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7889: real time      4.8567

 eigenvalue-minimisations  :  2682
 total energy-change (2. order) :-0.2358318E-03  (-0.2272812E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6720578 magnetization       0.0000673

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9912
  1.8140  0.7769  0.7769  0.5971

  free energy =  -0.182336777265E+04  energy without entropy=  -0.182336777265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6390: real time      0.6447
  RMM-DIIS:  cpu time      2.3201: real time      2.3400
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2568: real time      4.2897

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.4937626E-04  (-0.4716098E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6720578 magnetization       0.0000673

  free energy =  -0.182336782203E+04  energy without entropy=  -0.182336782203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1422
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7117: real time      1.7257
    FORCOR:  cpu time      1.1912: real time      1.1974
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782203 eV

  energy  without entropy=    -1823.36782203  energy(sigma->0) =    -1823.36782203
 
 d Force = 0.9089865E-06[ 0.802E-06, 0.102E-05]  d Energy = 0.3758576E-04-0.367E-04
 d Force = 0.1769377E-03[ 0.176E-03, 0.178E-03]  d Ewald  = 0.1769373E-03 0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2050: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005563    0.001770
  FORCE total and by dimension    0.030655    0.005562
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.965
    WAVPRE:  cpu time      0.4297: real time      0.4866
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135679.52 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6273: real time      0.6324
     LOOP+:  cpu time     38.9170: real time     39.3160


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1477
    SETDIJ:  cpu time      1.0144: real time      1.0193
     EDDAV:  cpu time      7.8518: real time      7.9154
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1474: real time      0.1484
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      9.1670: real time      9.2382

 eigenvalue-minimisations  :  5304
 total energy-change (2. order) : 0.9134851E-01  (-0.2000518E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6603618 magnetization      -0.0109368

  free energy =  -0.182327642415E+04  energy without entropy=  -0.182327642415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1818: real time      0.1833
    SETDIJ:  cpu time      1.0225: real time      1.0277
    EDDIAG:  cpu time      0.6885: real time      0.6941
  RMM-DIIS:  cpu time      3.3571: real time      3.3860
    ORTHCH:  cpu time      0.1404: real time      0.1417
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5388: real time      5.5821

 eigenvalue-minimisations  :  3431
 total energy-change (2. order) :-0.7276735E-01  (-0.7277382E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6666326 magnetization      -0.0037736

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5085
  0.5085

  free energy =  -0.182334919150E+04  energy without entropy=  -0.182334919150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6392: real time      0.6447
  RMM-DIIS:  cpu time      3.5366: real time      3.6005
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6214: real time      5.6990

 eigenvalue-minimisations  :  3618
 total energy-change (2. order) :-0.1628055E-01  (-0.1482286E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6688573 magnetization      -0.0010261

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5371
  0.5371  0.5371

  free energy =  -0.182336547205E+04  energy without entropy=  -0.182336547205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6372: real time      0.6426
  RMM-DIIS:  cpu time      3.1836: real time      3.2118
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2661: real time      5.3080

 eigenvalue-minimisations  :  3212
 total energy-change (2. order) :-0.2011203E-02  (-0.1822009E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699915 magnetization      -0.0003552

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.7049  0.7049  0.4791

  free energy =  -0.182336748325E+04  energy without entropy=  -0.182336748325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6397: real time      0.6453
  RMM-DIIS:  cpu time      2.6568: real time      2.6797
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7422: real time      4.7789

 eigenvalue-minimisations  :  2597
 total energy-change (2. order) :-0.2840741E-03  (-0.2693747E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706146 magnetization      -0.0001989

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  0.9830  0.9830  0.5233  0.5233

  free energy =  -0.182336776732E+04  energy without entropy=  -0.182336776732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1683
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6393: real time      0.6446
  RMM-DIIS:  cpu time      2.3663: real time      2.3874
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3059: real time      4.3577

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.5340512E-04  (-0.4987256E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706146 magnetization      -0.0001989

  free energy =  -0.182336782073E+04  energy without entropy=  -0.182336782073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1829: real time      0.1839
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7524: real time      1.7659
    FORCOR:  cpu time      1.1890: real time      1.1957
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782073 eV

  energy  without entropy=    -1823.36782073  energy(sigma->0) =    -1823.36782073
 
 d Force = 0.9441483E-06[ 0.852E-06, 0.104E-05]  d Energy =-0.1299035E-05 0.224E-05
 d Force = 0.1396318E-03[ 0.139E-03, 0.140E-03]  d Ewald  = 0.1396319E-03-0.131E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005379    0.001772
  FORCE total and by dimension    0.030694    0.005379
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
    WAVPRE:  cpu time      0.4384: real time      0.4850
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135679.66 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.7242: real time      0.7298
     LOOP+:  cpu time     40.2995: real time     40.7078


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1494
    SETDIJ:  cpu time      1.0162: real time      1.0214
     EDDAV:  cpu time      5.4521: real time      5.4971
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1584
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      6.7785: real time      6.8334

 eigenvalue-minimisations  :  3426
 total energy-change (2. order) : 0.1841345E-01  (-0.1174502E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6720234 magnetization      -0.0016747

  free energy =  -0.182334935387E+04  energy without entropy=  -0.182334935387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1715: real time      0.1732
    SETDIJ:  cpu time      0.9926: real time      1.0182
    EDDIAG:  cpu time      0.6431: real time      0.6486
  RMM-DIIS:  cpu time      3.2984: real time      3.3262
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3929: real time      5.4555

 eigenvalue-minimisations  :  3301
 total energy-change (2. order) :-0.1421663E-01  (-0.1421880E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708194 magnetization      -0.0012497

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5258
  0.5258

  free energy =  -0.182336357051E+04  energy without entropy=  -0.182336357051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.6384: real time      0.6437
  RMM-DIIS:  cpu time      3.4797: real time      3.5119
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5630: real time      5.6088

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.3833551E-02  (-0.3695429E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700064 magnetization      -0.0005949

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5150
  0.5150  0.5150

  free energy =  -0.182336740406E+04  energy without entropy=  -0.182336740406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      0.9758: real time      1.1013
    EDDIAG:  cpu time      1.4855: real time      1.4941
  RMM-DIIS:  cpu time      2.7370: real time      2.7610
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6325: real time      5.7938

 eigenvalue-minimisations  :  2674
 total energy-change (2. order) :-0.3433086E-03  (-0.3258359E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705440 magnetization      -0.0003987

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.7139  0.7139  0.4705

  free energy =  -0.182336774737E+04  energy without entropy=  -0.182336774737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      1.7289: real time      1.7382
  RMM-DIIS:  cpu time      2.3800: real time      2.4014
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.4061: real time      5.4440

 eigenvalue-minimisations  :  2241
 total energy-change (2. order) :-0.7124656E-04  (-0.7000394E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705440 magnetization      -0.0003987

  free energy =  -0.182336781861E+04  energy without entropy=  -0.182336781861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0730: real time      0.0733
    FORNL :  cpu time      1.7309: real time      1.7440
    FORCOR:  cpu time      1.1907: real time      1.1966
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781861 eV

  energy  without entropy=    -1823.36781861  energy(sigma->0) =    -1823.36781861
 
 d Force = 0.9943640E-06[ 0.895E-06, 0.109E-05]  d Energy =-0.2117034E-05 0.311E-05
 d Force = 0.1018515E-03[ 0.101E-03, 0.102E-03]  d Ewald  = 0.1018518E-03-0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005183    0.001748
  FORCE total and by dimension    0.030282    0.005182
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.946
    WAVPRE:  cpu time      0.4381: real time      0.5215
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135679.59 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6271: real time      0.6329
     LOOP+:  cpu time     34.3357: real time     34.8247


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1497
    SETDIJ:  cpu time      1.0150: real time      1.0201
     EDDAV:  cpu time      6.0357: real time      6.1108
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.3525: real time      7.4351

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.1568292E-01  (-0.6959500E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707855 magnetization      -0.0020727

  free energy =  -0.182335206445E+04  energy without entropy=  -0.182335206445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0129: real time      1.0181
    EDDIAG:  cpu time      0.6559: real time      0.6614
  RMM-DIIS:  cpu time      3.2369: real time      3.2648
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1482: real time      0.1493
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3436: real time      5.3857

 eigenvalue-minimisations  :  3309
 total energy-change (2. order) :-0.1250152E-01  (-0.1250337E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704713 magnetization      -0.0003406

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5265
  0.5265

  free energy =  -0.182336456597E+04  energy without entropy=  -0.182336456597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6376: real time      0.6428
  RMM-DIIS:  cpu time      3.2880: real time      3.3162
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3720: real time      5.4136

 eigenvalue-minimisations  :  3236
 total energy-change (2. order) :-0.2884869E-02  (-0.2696656E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703469 magnetization       0.0000115

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5380
  0.5380  0.5380

  free energy =  -0.182336745084E+04  energy without entropy=  -0.182336745084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1729: real time      0.1779
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.8076: real time      0.8137
  RMM-DIIS:  cpu time      2.5451: real time      2.5668
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8243: real time      4.8641

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.3161423E-03  (-0.2864815E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708604 magnetization       0.0000641

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.7340  0.7340  0.4805

  free energy =  -0.182336776698E+04  energy without entropy=  -0.182336776698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.7532: real time      0.7636
  RMM-DIIS:  cpu time      2.3035: real time      2.3235
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3542: real time      4.3917

 eigenvalue-minimisations  :  2092
 total energy-change (2. order) :-0.5780942E-04  (-0.5540968E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708604 magnetization       0.0000641

  free energy =  -0.182336782479E+04  energy without entropy=  -0.182336782479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7105: real time      1.7351
    FORCOR:  cpu time      1.1911: real time      1.1971
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782479 eV

  energy  without entropy=    -1823.36782479  energy(sigma->0) =    -1823.36782479
 
 d Force = 0.1034691E-05[ 0.942E-06, 0.113E-05]  d Energy = 0.6175309E-05-0.514E-05
 d Force = 0.6171788E-04[ 0.613E-04, 0.622E-04]  d Ewald  = 0.6171726E-04 0.618E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005128    0.001730
  FORCE total and by dimension    0.029969    0.005125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.979
    WAVPRE:  cpu time      0.5004: real time      0.5555
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135679.64 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6278: real time      0.6331
     LOOP+:  cpu time     32.7897: real time     33.1429


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0159: real time      1.0208
     EDDAV:  cpu time      5.3088: real time      5.3584
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.6255: real time      6.6825

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) : 0.1020009E-01  (-0.2768614E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712072 magnetization      -0.0006205

  free energy =  -0.182335756689E+04  energy without entropy=  -0.182335756689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6451: real time      0.6505
  RMM-DIIS:  cpu time      3.1947: real time      3.2220
    ORTHCH:  cpu time      0.1380: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1485: real time      0.1495
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.2885: real time      5.3297

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.7851941E-02  (-0.7851283E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707216 magnetization       0.0001501

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5532
  0.5532

  free energy =  -0.182336541883E+04  energy without entropy=  -0.182336541883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6404: real time      0.6458
  RMM-DIIS:  cpu time      3.3116: real time      3.3405
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3951: real time      5.4377

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.2150016E-02  (-0.2039035E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705330 magnetization       0.0001712

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5570
  0.5570  0.5570

  free energy =  -0.182336756884E+04  energy without entropy=  -0.182336756884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1488
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6399: real time      0.6453
  RMM-DIIS:  cpu time      2.5988: real time      2.6215
    ORTHCH:  cpu time      0.2455: real time      0.2469
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7926: real time      4.8293

 eigenvalue-minimisations  :  2411
 total energy-change (2. order) :-0.2091834E-03  (-0.1892324E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709908 magnetization       0.0001083

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7010
  0.7953  0.7953  0.5126

  free energy =  -0.182336777803E+04  energy without entropy=  -0.182336777803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1676: real time      0.1688
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6411: real time      0.6464
  RMM-DIIS:  cpu time      2.2673: real time      2.2862
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2258: real time      4.2576

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.4887606E-04  (-0.4728838E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709908 magnetization       0.0001083

  free energy =  -0.182336782690E+04  energy without entropy=  -0.182336782690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0540: real time      0.0543
    FORNL :  cpu time      1.7053: real time      1.7185
    FORCOR:  cpu time      1.1921: real time      1.1989
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782690 eV

  energy  without entropy=    -1823.36782690  energy(sigma->0) =    -1823.36782690
 
 d Force = 0.1077060E-05[ 0.984E-06, 0.117E-05]  d Energy = 0.2116052E-05-0.104E-05
 d Force = 0.2065351E-04[ 0.202E-04, 0.211E-04]  d Ewald  = 0.2065390E-04-0.400E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004935    0.001714
  FORCE total and by dimension    0.029693    0.004934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.970
    WAVPRE:  cpu time      0.4354: real time      0.4884
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135680.26 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6254: real time      0.6305
     LOOP+:  cpu time     31.8045: real time     32.1120


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1507
    SETDIJ:  cpu time      1.0338: real time      1.0390
     EDDAV:  cpu time      5.5889: real time      5.6359
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.9221: real time      6.9768

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) : 0.1694395E-01  (-0.4068711E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712428 magnetization       0.0015043

  free energy =  -0.182335083408E+04  energy without entropy=  -0.182335083408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0115: real time      1.0169
    EDDIAG:  cpu time      0.6492: real time      0.6547
  RMM-DIIS:  cpu time      3.2063: real time      3.2333
    ORTHCH:  cpu time      0.1293: real time      0.1467
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2924: real time      5.3500

 eigenvalue-minimisations  :  3259
 total energy-change (2. order) :-0.1307183E-01  (-0.1307417E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704222 magnetization       0.0004289

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5335
  0.5335

  free energy =  -0.182336390591E+04  energy without entropy=  -0.182336390591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6377: real time      0.6432
  RMM-DIIS:  cpu time      3.3904: real time      3.4201
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4741: real time      5.5174

 eigenvalue-minimisations  :  3358
 total energy-change (2. order) :-0.3550536E-02  (-0.3420005E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701721 magnetization       0.0000475

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5125
  0.5125  0.5125

  free energy =  -0.182336745645E+04  energy without entropy=  -0.182336745645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1615: real time      0.1647
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.7112: real time      0.7174
  RMM-DIIS:  cpu time      2.5494: real time      2.5714
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7212: real time      4.7596

 eigenvalue-minimisations  :  2444
 total energy-change (2. order) :-0.3116857E-03  (-0.2946463E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707575 magnetization      -0.0000417

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6138
  0.6895  0.6895  0.4625

  free energy =  -0.182336776813E+04  energy without entropy=  -0.182336776813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6380: real time      0.6435
  RMM-DIIS:  cpu time      2.2976: real time      2.3175
    ORTHCH:  cpu time      0.1707: real time      0.1733
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2672: real time      4.3013

 eigenvalue-minimisations  :  2067
 total energy-change (2. order) :-0.5881152E-04  (-0.5743092E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707575 magnetization      -0.0000417

  free energy =  -0.182336782694E+04  energy without entropy=  -0.182336782694E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1617: real time      0.1628
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7060: real time      1.7195
    FORCOR:  cpu time      1.1890: real time      1.1956
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782694 eV

  energy  without entropy=    -1823.36782694  energy(sigma->0) =    -1823.36782694
 
 d Force = 0.1094914E-05[ 0.984E-06, 0.121E-05]  d Energy = 0.3914465E-07 0.106E-05
 d Force =-0.2096067E-04[-0.213E-04,-0.206E-04]  d Ewald  =-0.2096083E-04 0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2827: real time      1.2900


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004725    0.001699
  FORCE total and by dimension    0.029435    0.004725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.979
    WAVPRE:  cpu time      0.4374: real time      0.4978
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135681.16 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6247: real time      0.6299
     LOOP+:  cpu time     32.2437: real time     32.5878


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1481
    SETDIJ:  cpu time      1.0145: real time      1.0202
     EDDAV:  cpu time      5.1114: real time      5.1532
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.4260: real time      6.4761

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.4868097E-02  (-0.1259273E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717663 magnetization      -0.0000098

  free energy =  -0.182336290004E+04  energy without entropy=  -0.182336290004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0120: real time      1.0176
    EDDIAG:  cpu time      0.6448: real time      0.6504
  RMM-DIIS:  cpu time      3.0942: real time      3.1209
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1884: real time      0.1897
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2293: real time      5.2707

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.3748145E-02  (-0.3747045E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712202 magnetization      -0.0000309

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.5812

  free energy =  -0.182336664818E+04  energy without entropy=  -0.182336664818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0125: real time      1.0177
    EDDIAG:  cpu time      0.6436: real time      0.6491
  RMM-DIIS:  cpu time      3.2606: real time      3.2890
    ORTHCH:  cpu time      0.1869: real time      0.1882
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3986: real time      5.4411

 eigenvalue-minimisations  :  3261
 total energy-change (2. order) :-0.1061917E-02  (-0.1030149E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708883 magnetization      -0.0000688

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5722
  0.5722  0.5722

  free energy =  -0.182336771010E+04  energy without entropy=  -0.182336771010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1591
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6358: real time      0.6412
  RMM-DIIS:  cpu time      2.3981: real time      2.4192
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3425: real time      4.3763

 eigenvalue-minimisations  :  2259
 total energy-change (2. order) :-0.1012510E-03  (-0.9660351E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708883 magnetization      -0.0000688

  free energy =  -0.182336781135E+04  energy without entropy=  -0.182336781135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0502: real time      0.0503
    FORNL :  cpu time      1.7096: real time      1.7244
    FORCOR:  cpu time      1.2102: real time      1.2183
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781135 eV

  energy  without entropy=    -1823.36781135  energy(sigma->0) =    -1823.36781135
 
 d Force = 0.1091197E-05[ 0.978E-06, 0.120E-05]  d Energy =-0.1559560E-04 0.167E-04
 d Force =-0.6215349E-04[-0.625E-04,-0.618E-04]  d Ewald  =-0.6215293E-04-0.568E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004616    0.001683
  FORCE total and by dimension    0.029155    0.004616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.976
    WAVPRE:  cpu time      0.4383: real time      0.4948
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135680.45 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6280: real time      0.6331
     LOOP+:  cpu time     26.9276: real time     27.1990


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1497
    SETDIJ:  cpu time      1.0151: real time      1.0202
     EDDAV:  cpu time      5.0655: real time      5.1072
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.3759: real time      6.4253

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.4894692E-02  (-0.1713934E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6724475 magnetization      -0.0004951

  free energy =  -0.182336281540E+04  energy without entropy=  -0.182336281540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6471: real time      0.6527
  RMM-DIIS:  cpu time      3.0860: real time      3.1125
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1467: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      5.1806: real time      5.2228

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.3644890E-02  (-0.3643225E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716648 magnetization      -0.0004817

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5894
  0.5894

  free energy =  -0.182336646029E+04  energy without entropy=  -0.182336646029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1528
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6344: real time      0.6400
  RMM-DIIS:  cpu time      3.2869: real time      3.3147
    ORTHCH:  cpu time      0.1371: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1432: real time      0.1441
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3659: real time      5.4127

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1238432E-02  (-0.1199647E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710720 magnetization      -0.0002371

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  0.5611  0.5611

  free energy =  -0.182336769873E+04  energy without entropy=  -0.182336769873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6341: real time      0.6395
  RMM-DIIS:  cpu time      2.5018: real time      2.5338
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4354: real time      4.4801

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.1083382E-03  (-0.1006112E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710720 magnetization      -0.0002371

  free energy =  -0.182336780707E+04  energy without entropy=  -0.182336780707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1427
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7033: real time      1.7165
    FORCOR:  cpu time      1.1898: real time      1.1958
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780707 eV

  energy  without entropy=    -1823.36780707  energy(sigma->0) =    -1823.36780707
 
 d Force = 0.1073490E-05[ 0.955E-06, 0.119E-05]  d Energy =-0.4282738E-05 0.536E-05
 d Force =-0.1027408E-03[-0.103E-03,-0.102E-03]  d Ewald  =-0.1027415E-03 0.684E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004496    0.001669
  FORCE total and by dimension    0.028903    0.004496
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367807  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.963
    WAVPRE:  cpu time      0.4431: real time      0.5029
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135679.14 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6650: real time      0.6845
     LOOP+:  cpu time     26.8842: real time     27.1884


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1691: real time      0.1708
    SETDIJ:  cpu time      1.0175: real time      1.0225
     EDDAV:  cpu time      5.1632: real time      5.2055
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.4994: real time      6.5493

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.2294701E-02  (-0.8405397E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6722432 magnetization       0.0000568

  free energy =  -0.182336540403E+04  energy without entropy=  -0.182336540403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1481
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6504: real time      0.6559
  RMM-DIIS:  cpu time      3.0648: real time      3.0908
    ORTHCH:  cpu time      0.1390: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0077
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1615: real time      5.2084

 eigenvalue-minimisations  :  3098
 total energy-change (2. order) :-0.1814213E-02  (-0.1813459E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714148 magnetization       0.0000744

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245

  free energy =  -0.182336721824E+04  energy without entropy=  -0.182336721824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0126: real time      1.0179
    EDDIAG:  cpu time      0.6356: real time      0.6410
  RMM-DIIS:  cpu time      4.1444: real time      4.2027
    ORTHCH:  cpu time      0.1819: real time      0.1832
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.2711: real time      6.3436

 eigenvalue-minimisations  :  3045
 total energy-change (2. order) :-0.5622437E-03  (-0.5414880E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709223 magnetization       0.0000185

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5987
  0.5987  0.5987

  free energy =  -0.182336778048E+04  energy without entropy=  -0.182336778048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      2.2758: real time      2.2951
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2126: real time      4.2449

 eigenvalue-minimisations  :  2127
 total energy-change (2. order) :-0.4959605E-04  (-0.4609113E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709223 magnetization       0.0000185

  free energy =  -0.182336783008E+04  energy without entropy=  -0.182336783008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
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   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
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   59        0.000   0.000  -0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
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   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
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   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000  -0.000  -0.000   0.000
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   80       -0.000  -0.000   0.000  -0.000
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   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
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  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
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  111        0.000  -0.000  -0.000   0.000
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  115        0.000  -0.000  -0.000  -0.000
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  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
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  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
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  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
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  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
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  163        0.000   0.000   0.000   0.000
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  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
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  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
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  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
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  210        0.000   0.000   0.000   0.000
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  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1458: real time      0.1488
    FORLOC:  cpu time      0.0469: real time      0.0472
    FORNL :  cpu time      1.7090: real time      1.7230
    FORCOR:  cpu time      1.1897: real time      1.1958
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783008 eV

  energy  without entropy=    -1823.36783008  energy(sigma->0) =    -1823.36783008
 
 d Force = 0.1062913E-05[ 0.965E-06, 0.116E-05]  d Energy = 0.2301360E-04-0.220E-04
 d Force =-0.1433349E-03[-0.144E-03,-0.143E-03]  d Ewald  =-0.1433345E-03-0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004292    0.001656
  FORCE total and by dimension    0.028691    0.004291
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.967
    WAVPRE:  cpu time     12.5311: real time     12.9607
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.70 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6261: real time      0.6312
     LOOP+:  cpu time     39.7169: real time     41.3526


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1484
    SETDIJ:  cpu time      1.0176: real time      1.0226
     EDDAV:  cpu time      5.4300: real time      5.4754
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.7467: real time      6.7997

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.5810939E-02  (-0.1187769E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6726623 magnetization      -0.0000241

  free energy =  -0.182336196954E+04  energy without entropy=  -0.182336196954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1690: real time      0.1702
    SETDIJ:  cpu time      1.0125: real time      1.0178
    EDDIAG:  cpu time      0.6538: real time      0.6599
  RMM-DIIS:  cpu time      3.0735: real time      3.1039
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1946: real time      5.2396

 eigenvalue-minimisations  :  3089
 total energy-change (2. order) :-0.4376606E-02  (-0.4377003E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716871 magnetization       0.0000215

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5818
  0.5818

  free energy =  -0.182336634615E+04  energy without entropy=  -0.182336634615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6404: real time      0.6463
  RMM-DIIS:  cpu time      3.2295: real time      3.2574
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3158: real time      5.3582

 eigenvalue-minimisations  :  3195
 total energy-change (2. order) :-0.1382769E-02  (-0.1347997E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709773 magnetization      -0.0000281

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5644
  0.5644  0.5644

  free energy =  -0.182336772892E+04  energy without entropy=  -0.182336772892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1684
    SETDIJ:  cpu time      1.0341: real time      1.0398
    EDDIAG:  cpu time      0.6412: real time      0.6467
  RMM-DIIS:  cpu time      2.4278: real time      2.4487
    ORTHCH:  cpu time      0.1368: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3881: real time      4.4422

 eigenvalue-minimisations  :  2223
 total energy-change (2. order) :-0.8856421E-04  (-0.8327775E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709773 magnetization      -0.0000281

  free energy =  -0.182336781748E+04  energy without entropy=  -0.182336781748E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1434
    FORLOC:  cpu time      0.0612: real time      0.0615
    FORNL :  cpu time      1.7381: real time      1.7525
    FORCOR:  cpu time      1.1890: real time      1.1950
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781748 eV

  energy  without entropy=    -1823.36781748  energy(sigma->0) =    -1823.36781748
 
 d Force = 0.1044822E-05[ 0.924E-06, 0.117E-05]  d Energy =-0.1259499E-04 0.136E-04
 d Force =-0.1835514E-03[-0.184E-03,-0.183E-03]  d Ewald  =-0.1835517E-03 0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004127    0.001648
  FORCE total and by dimension    0.028542    0.004127
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.966
    WAVPRE:  cpu time      0.4314: real time      0.5319
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135678.24 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6268: real time      0.6320
     LOOP+:  cpu time     27.1545: real time     27.4875


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1485
    SETDIJ:  cpu time      1.0159: real time      1.0215
     EDDAV:  cpu time      6.9008: real time      6.9600
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      8.2125: real time      8.2800

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.7472066E-01  (-0.3710500E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688313 magnetization       0.0019303

  free energy =  -0.182329300826E+04  energy without entropy=  -0.182329300826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1830: real time      0.1844
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.6489: real time      0.6546
  RMM-DIIS:  cpu time      3.1372: real time      3.1655
    ORTHCH:  cpu time      0.1429: real time      0.1443
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2750: real time      5.3178

 eigenvalue-minimisations  :  3206
 total energy-change (2. order) :-0.6225968E-01  (-0.6226108E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697945 magnetization      -0.0021097

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4748
  0.4748

  free energy =  -0.182335526794E+04  energy without entropy=  -0.182335526794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2142: real time      0.2165
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6395: real time      0.6449
  RMM-DIIS:  cpu time      3.3108: real time      3.3404
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4657: real time      5.5101

 eigenvalue-minimisations  :  3314
 total energy-change (2. order) :-0.1053564E-01  (-0.9606667E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691829 magnetization      -0.0020632

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5413
  0.5413  0.5413

  free energy =  -0.182336580357E+04  energy without entropy=  -0.182336580357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0117: real time      1.0167
    EDDIAG:  cpu time      0.6525: real time      0.6589
  RMM-DIIS:  cpu time      2.9389: real time      2.9648
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0364: real time      5.0771

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) :-0.1761272E-02  (-0.1691410E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696969 magnetization      -0.0014086

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5778
  0.6518  0.6518  0.4297

  free energy =  -0.182336756485E+04  energy without entropy=  -0.182336756485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6396: real time      0.6458
  RMM-DIIS:  cpu time      2.4772: real time      2.4988
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.5611: real time      4.5972

 eigenvalue-minimisations  :  2345
 total energy-change (2. order) :-0.2287246E-03  (-0.2232966E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702585 magnetization      -0.0010417

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6880
  0.8929  0.8929  0.4832  0.4832

  free energy =  -0.182336779357E+04  energy without entropy=  -0.182336779357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0123: real time      1.0176
    EDDIAG:  cpu time      0.6360: real time      0.6414
  RMM-DIIS:  cpu time      2.2608: real time      2.2813
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1937: real time      4.2274

 eigenvalue-minimisations  :  2133
 total energy-change (2. order) :-0.4137967E-04  (-0.4031373E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702585 magnetization      -0.0010417

  free energy =  -0.182336783495E+04  energy without entropy=  -0.182336783495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7078: real time      1.7210
    FORCOR:  cpu time      1.1874: real time      1.1947
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783495 eV

  energy  without entropy=    -1823.36783495  energy(sigma->0) =    -1823.36783495
 
 d Force = 0.1021418E-05[ 0.924E-06, 0.112E-05]  d Energy = 0.1746549E-04-0.164E-04
 d Force =-0.2217747E-03[-0.222E-03,-0.221E-03]  d Ewald  =-0.2217740E-03-0.742E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2111


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004015    0.001648
  FORCE total and by dimension    0.028547    0.004014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.977
    WAVPRE:  cpu time      0.4362: real time      0.4892
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135677.49 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6749: real time      0.6799
     LOOP+:  cpu time     38.2616: real time     38.6313


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1809: real time      0.1827
    SETDIJ:  cpu time      1.0190: real time      1.0241
     EDDAV:  cpu time      7.5620: real time      7.6469
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.9135: real time      9.0061

 eigenvalue-minimisations  :  5142
 total energy-change (2. order) : 0.5037329E-01  (-0.4022195E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6677403 magnetization       0.0038503

  free energy =  -0.182331742028E+04  energy without entropy=  -0.182331742028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1807: real time      0.1822
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6460: real time      0.6516
  RMM-DIIS:  cpu time      3.3171: real time      3.3476
    ORTHCH:  cpu time      0.1289: real time      0.1441
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4360: real time      5.4947

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.4030940E-01  (-0.4030858E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696784 magnetization       0.0022152

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5241
  0.5241

  free energy =  -0.182335772968E+04  energy without entropy=  -0.182335772968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1610
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.6763: real time      0.6818
  RMM-DIIS:  cpu time      3.5163: real time      3.5493
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1432: real time      0.1442
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6477: real time      5.6968

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.8863357E-02  (-0.8270706E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699853 magnetization       0.0006945

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5582
  0.5582  0.5582

  free energy =  -0.182336659304E+04  energy without entropy=  -0.182336659304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6335: real time      0.6390
  RMM-DIIS:  cpu time      3.0069: real time      3.0335
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0866: real time      5.1270

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1021773E-02  (-0.9329994E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705477 magnetization       0.0004018

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.7513  0.7513  0.5013

  free energy =  -0.182336761481E+04  energy without entropy=  -0.182336761481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6354: real time      0.6410
  RMM-DIIS:  cpu time      2.6565: real time      2.6796
    ORTHCH:  cpu time      0.1663: real time      0.1674
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6179: real time      4.6536

 eigenvalue-minimisations  :  2582
 total energy-change (2. order) :-0.1828755E-03  (-0.1754299E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705477 magnetization       0.0004018

  free energy =  -0.182336779768E+04  energy without entropy=  -0.182336779768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1893: real time      0.1939
    FORLOC:  cpu time      0.1462: real time      0.1467
    FORNL :  cpu time      2.0141: real time      2.0279
    FORCOR:  cpu time      1.1911: real time      1.1966
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779768 eV

  energy  without entropy=    -1823.36779768  energy(sigma->0) =    -1823.36779768
 
 d Force = 0.1010278E-05[ 0.904E-06, 0.112E-05]  d Energy =-0.3726463E-04 0.383E-04
 d Force =-0.2601576E-03[-0.261E-03,-0.260E-03]  d Ewald  =-0.2601583E-03 0.757E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2051: real time      1.2115


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003879    0.001647
  FORCE total and by dimension    0.028533    0.003878
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.933
    WAVPRE:  cpu time      0.5792: real time      0.6333
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135676.66 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6247: real time      0.6301
     LOOP+:  cpu time     35.7667: real time     36.1470


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1493
    SETDIJ:  cpu time      1.0171: real time      1.0217
     EDDAV:  cpu time      5.2074: real time      5.2506
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.5223: real time      6.5727

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.9462853E-02  (-0.2596965E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6725606 magnetization       0.0003751

  free energy =  -0.182335815196E+04  energy without entropy=  -0.182335815196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1517
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6480: real time      0.6534
  RMM-DIIS:  cpu time      3.1772: real time      3.2049
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2765: real time      5.3180

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.7347470E-02  (-0.7342036E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714616 magnetization      -0.0001841

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.182336549943E+04  energy without entropy=  -0.182336549943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6383: real time      0.6437
  RMM-DIIS:  cpu time      3.4109: real time      3.4412
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4966: real time      5.5403

 eigenvalue-minimisations  :  3437
 total energy-change (2. order) :-0.2120595E-02  (-0.2053304E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707299 magnetization      -0.0000474

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104  0.6104

  free energy =  -0.182336762002E+04  energy without entropy=  -0.182336762002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      2.6827: real time      2.7057
    ORTHCH:  cpu time      0.1383: real time      0.1397
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.6234: real time      4.6595

 eigenvalue-minimisations  :  2577
 total energy-change (2. order) :-0.1717703E-03  (-0.1601107E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707299 magnetization      -0.0000474

  free energy =  -0.182336779179E+04  energy without entropy=  -0.182336779179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.8084: real time      1.8229
    FORCOR:  cpu time      1.1902: real time      1.1958
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779179 eV

  energy  without entropy=    -1823.36779179  energy(sigma->0) =    -1823.36779179
 
 d Force = 0.9604146E-06[ 0.831E-06, 0.109E-05]  d Energy =-0.5893766E-05 0.685E-05
 d Force =-0.2957626E-03[-0.296E-03,-0.295E-03]  d Ewald  =-0.2957621E-03-0.473E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003775    0.001644
  FORCE total and by dimension    0.028475    0.003775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367730 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.959
    WAVPRE:  cpu time      0.4382: real time      0.4937
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135676.29 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6276: real time      0.6327
     LOOP+:  cpu time     27.4974: real time     27.7680


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0188: real time      1.0237
     EDDAV:  cpu time      6.6774: real time      6.7397
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.9959: real time      8.0655

 eigenvalue-minimisations  :  4254
 total energy-change (2. order) : 0.3146958E-01  (-0.1305176E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6674259 magnetization       0.0027823

  free energy =  -0.182333615044E+04  energy without entropy=  -0.182333615044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1755: real time      0.1767
    SETDIJ:  cpu time      0.9891: real time      1.0194
    EDDIAG:  cpu time      0.6502: real time      0.6558
  RMM-DIIS:  cpu time      3.3441: real time      3.3734
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4457: real time      5.5142

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.2578004E-01  (-0.2577912E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699749 magnetization       0.0004314

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5222
  0.5222

  free energy =  -0.182336193049E+04  energy without entropy=  -0.182336193049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1533: real time      0.1580
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      3.3365: real time      3.3654
    ORTHCH:  cpu time      0.1367: real time      0.1376
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4284: real time      5.4745

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.5081383E-02  (-0.4653060E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706967 magnetization      -0.0002102

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5955
  0.5955  0.5955

  free energy =  -0.182336701187E+04  energy without entropy=  -0.182336701187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      2.7646: real time      2.7886
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8526: real time      4.8901

 eigenvalue-minimisations  :  2707
 total energy-change (2. order) :-0.6583729E-03  (-0.5858500E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710902 magnetization      -0.0001933

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7051
  0.7988  0.7988  0.5177

  free energy =  -0.182336767024E+04  energy without entropy=  -0.182336767024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1495
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6396: real time      0.6455
  RMM-DIIS:  cpu time      2.5121: real time      2.5333
    ORTHCH:  cpu time      0.1391: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4528: real time      4.4874

 eigenvalue-minimisations  :  2355
 total energy-change (2. order) :-0.1395691E-03  (-0.1329539E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710902 magnetization      -0.0001933

  free energy =  -0.182336780981E+04  energy without entropy=  -0.182336780981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7021: real time      1.7175
    FORCOR:  cpu time      1.1994: real time      1.2127
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780981 eV

  energy  without entropy=    -1823.36780981  energy(sigma->0) =    -1823.36780981
 
 d Force = 0.8722960E-06[ 0.730E-06, 0.101E-05]  d Energy = 0.1801937E-04-0.171E-04
 d Force =-0.3289396E-03[-0.329E-03,-0.329E-03]  d Ewald  =-0.3289396E-03 0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003522    0.001643
  FORCE total and by dimension    0.028463    0.003522
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.962
    WAVPRE:  cpu time      0.4351: real time      0.4977
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135678.21 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6255: real time      0.6304
     LOOP+:  cpu time     33.6520: real time     34.0233


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0173: real time      1.0223
     EDDAV:  cpu time      5.2454: real time      5.3183
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.5598: real time      6.6403

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.7570486E-02  (-0.3543832E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706876 magnetization       0.0002153

  free energy =  -0.182336009975E+04  energy without entropy=  -0.182336009975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0137: real time      1.0189
    EDDIAG:  cpu time      0.6889: real time      0.6944
  RMM-DIIS:  cpu time      2.9389: real time      2.9638
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0745: real time      5.1132

 eigenvalue-minimisations  :  2949
 total energy-change (2. order) :-0.6027992E-02  (-0.6027541E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708717 magnetization      -0.0001048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5866
  0.5866

  free energy =  -0.182336612775E+04  energy without entropy=  -0.182336612775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6399: real time      0.6453
  RMM-DIIS:  cpu time      2.9713: real time      2.9971
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.0547: real time      5.0943

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1443224E-02  (-0.1325428E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709722 magnetization      -0.0000896

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465  0.6465

  free energy =  -0.182336757097E+04  energy without entropy=  -0.182336757097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6408: real time      0.6468
  RMM-DIIS:  cpu time      2.3513: real time      2.3713
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.4382: real time      4.4724

 eigenvalue-minimisations  :  2150
 total energy-change (2. order) :-0.2126139E-03  (-0.1787875E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713408 magnetization      -0.0000900

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8506
  0.9786  0.9786  0.5947

  free energy =  -0.182336778358E+04  energy without entropy=  -0.182336778358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6480: real time      0.6533
  RMM-DIIS:  cpu time      2.1613: real time      2.1802
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.1064: real time      4.1377

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.5256749E-04  (-0.4888107E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713408 magnetization      -0.0000900

  free energy =  -0.182336783615E+04  energy without entropy=  -0.182336783615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7651: real time      1.7787
    FORCOR:  cpu time      1.1916: real time      1.1978
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783615 eV

  energy  without entropy=    -1823.36783615  energy(sigma->0) =    -1823.36783615
 
 d Force = 0.7783347E-06[ 0.648E-06, 0.909E-06]  d Energy = 0.2634204E-04-0.256E-04
 d Force =-0.3594022E-03[-0.360E-03,-0.359E-03]  d Ewald  =-0.3594024E-03 0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003414    0.001632
  FORCE total and by dimension    0.028259    0.003393
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367836  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.972
    WAVPRE:  cpu time      0.4328: real time      0.5265
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135680.71 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6256: real time      0.6306
     LOOP+:  cpu time     30.7625: real time     31.1242


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1481
    SETDIJ:  cpu time      1.0164: real time      1.0217
     EDDAV:  cpu time      5.1671: real time      5.2366
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1480: real time      0.1494
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4830: real time      6.5607

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.5211029E-02  (-0.1505529E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721698 magnetization      -0.0005440

  free energy =  -0.182336257256E+04  energy without entropy=  -0.182336257256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1782: real time      0.1795
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6510: real time      0.6564
  RMM-DIIS:  cpu time      3.0615: real time      3.0885
    ORTHCH:  cpu time      0.1436: real time      0.1449
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1949: real time      5.2359

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) :-0.4082371E-02  (-0.4082758E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716197 magnetization      -0.0003170

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5647
  0.5647

  free energy =  -0.182336665493E+04  energy without entropy=  -0.182336665493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1645: real time      0.1683
    SETDIJ:  cpu time      1.0146: real time      1.0197
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      3.2400: real time      3.2672
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3442: real time      5.3879

 eigenvalue-minimisations  :  3141
 total energy-change (2. order) :-0.1084039E-02  (-0.1032081E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711302 magnetization      -0.0001410

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5989
  0.5989  0.5989

  free energy =  -0.182336773897E+04  energy without entropy=  -0.182336773897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      2.4692: real time      2.4904
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4057: real time      4.4396

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.8584926E-04  (-0.7708578E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711302 magnetization      -0.0001410

  free energy =  -0.182336782482E+04  energy without entropy=  -0.182336782482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0502: real time      0.0506
    FORNL :  cpu time      1.7092: real time      1.7222
    FORCOR:  cpu time      1.1893: real time      1.1953
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782482 eV

  energy  without entropy=    -1823.36782482  energy(sigma->0) =    -1823.36782482
 
 d Force = 0.6667797E-06[ 0.510E-06, 0.823E-06]  d Energy =-0.1133650E-04 0.120E-04
 d Force =-0.3870816E-03[-0.388E-03,-0.387E-03]  d Ewald  =-0.3870819E-03 0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003367    0.001618
  FORCE total and by dimension    0.028021    0.003345
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.968
    WAVPRE:  cpu time      0.6305: real time      0.6872
    FEWALD:  cpu time      0.0120: real time      0.0121

 real space projection operators:
  total allocation   :     135681.93 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6276: real time      0.6326
     LOOP+:  cpu time     27.1011: real time     27.4102


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0164: real time      1.0213
     EDDAV:  cpu time      7.9921: real time      8.0823
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1508: real time      0.1518
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      9.3105: real time      9.4083

 eigenvalue-minimisations  :  5508
 total energy-change (2. order) : 0.6743347E-01  (-0.2409977E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6651327 magnetization      -0.0012206

  free energy =  -0.182330030550E+04  energy without entropy=  -0.182330030550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6448: real time      0.6503
  RMM-DIIS:  cpu time      3.2351: real time      3.2637
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3251: real time      5.3675

 eigenvalue-minimisations  :  3354
 total energy-change (2. order) :-0.5548271E-01  (-0.5548688E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6683087 magnetization      -0.0001752

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4843
  0.4843

  free energy =  -0.182335578820E+04  energy without entropy=  -0.182335578820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      3.4585: real time      3.4887
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5448: real time      5.5888

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.1019658E-01  (-0.9456571E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694568 magnetization       0.0000468

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5526
  0.5526  0.5526

  free energy =  -0.182336598478E+04  energy without entropy=  -0.182336598478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6385: real time      0.6440
  RMM-DIIS:  cpu time      3.1458: real time      3.1736
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2288: real time      5.2704

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1566791E-02  (-0.1471684E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701741 magnetization      -0.0000158

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5899
  0.6670  0.6670  0.4356

  free energy =  -0.182336755157E+04  energy without entropy=  -0.182336755157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6423: real time      0.6478
  RMM-DIIS:  cpu time      2.7150: real time      2.7398
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8013: real time      4.8398

 eigenvalue-minimisations  :  2621
 total energy-change (2. order) :-0.2449332E-03  (-0.2377398E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707446 magnetization      -0.0000451

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6656
  0.8569  0.8569  0.4743  0.4743

  free energy =  -0.182336779651E+04  energy without entropy=  -0.182336779651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1467
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      2.2563: real time      2.2758
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1884: real time      4.2208

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.4140131E-04  (-0.3877258E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707446 magnetization      -0.0000451

  free energy =  -0.182336783791E+04  energy without entropy=  -0.182336783791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7201: real time      1.7611
    FORCOR:  cpu time      1.1911: real time      1.1978
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783791 eV

  energy  without entropy=    -1823.36783791  energy(sigma->0) =    -1823.36783791
 
 d Force = 0.5846865E-06[ 0.486E-06, 0.683E-06]  d Energy = 0.1309108E-04-0.125E-04
 d Force =-0.4107980E-03[-0.411E-03,-0.410E-03]  d Ewald  =-0.4107980E-03 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003268    0.001615
  FORCE total and by dimension    0.027977    0.003149
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.983
    WAVPRE:  cpu time      0.4284: real time      0.4792
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135682.66 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.7236: real time      0.7291
     LOOP+:  cpu time     39.9729: real time     40.3965


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0158: real time      1.0208
     EDDAV:  cpu time      5.9264: real time      5.9766
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      7.2400: real time      7.2979

 eigenvalue-minimisations  :  3822
 total energy-change (2. order) : 0.2362233E-01  (-0.4083436E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695142 magnetization      -0.0014363

  free energy =  -0.182334417418E+04  energy without entropy=  -0.182334417418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1643: real time      0.1714
    SETDIJ:  cpu time      1.0139: real time      1.0191
    EDDIAG:  cpu time      0.6472: real time      0.6529
  RMM-DIIS:  cpu time      4.2829: real time      4.3199
    ORTHCH:  cpu time      0.1644: real time      0.1656
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1700: real time      0.1710
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4466: real time      6.5039

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) :-0.1882634E-01  (-0.1882474E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701704 magnetization      -0.0001125

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5452
  0.5452

  free energy =  -0.182336300052E+04  energy without entropy=  -0.182336300052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6390: real time      0.6445
  RMM-DIIS:  cpu time      3.4789: real time      3.5094
    ORTHCH:  cpu time      0.1301: real time      0.3777
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5558: real time      5.8467

 eigenvalue-minimisations  :  3525
 total energy-change (2. order) :-0.4229358E-02  (-0.4005428E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702075 magnetization       0.0003133

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5733
  0.5733  0.5733

  free energy =  -0.182336722988E+04  energy without entropy=  -0.182336722988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6354: real time      0.6416
  RMM-DIIS:  cpu time      2.8190: real time      2.8430
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1431: real time      0.1439
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8988: real time      4.9372

 eigenvalue-minimisations  :  2781
 total energy-change (2. order) :-0.4969025E-03  (-0.4655903E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707439 magnetization       0.0002239

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.8427  0.8427  0.5345

  free energy =  -0.182336772678E+04  energy without entropy=  -0.182336772678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1519
    SETDIJ:  cpu time      0.9928: real time      1.0190
    EDDIAG:  cpu time      0.6345: real time      0.6401
  RMM-DIIS:  cpu time      2.4830: real time      2.5036
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3976: real time      4.4535

 eigenvalue-minimisations  :  2370
 total energy-change (2. order) :-0.9704664E-04  (-0.9464748E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707439 magnetization       0.0002239

  free energy =  -0.182336782383E+04  energy without entropy=  -0.182336782383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0499: real time      0.0500
    FORNL :  cpu time      1.7314: real time      1.7485
    FORCOR:  cpu time      1.1910: real time      1.1968
    FORHAR:  cpu time      0.0611: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782383 eV

  energy  without entropy=    -1823.36782383  energy(sigma->0) =    -1823.36782383
 
 d Force = 0.5242902E-06[ 0.388E-06, 0.661E-06]  d Energy =-0.1408093E-04 0.146E-04
 d Force =-0.4332334E-03[-0.434E-03,-0.433E-03]  d Ewald  =-0.4332328E-03-0.604E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003183    0.001632
  FORCE total and by dimension    0.028270    0.003073
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.16E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
    WAVPRE:  cpu time      0.4457: real time      0.5029
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135682.83 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6260: real time      0.6312
     LOOP+:  cpu time     34.0482: real time     34.6667


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0170: real time      1.0220
     EDDAV:  cpu time      5.1610: real time      5.2046
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4742: real time      6.5255

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.7252848E-02  (-0.2267037E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6734065 magnetization       0.0007643

  free energy =  -0.182336047393E+04  energy without entropy=  -0.182336047393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0136: real time      1.0192
    EDDIAG:  cpu time      0.7120: real time      0.7177
  RMM-DIIS:  cpu time      3.1698: real time      3.1966
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3276: real time      5.3691

 eigenvalue-minimisations  :  3193
 total energy-change (2. order) :-0.5385611E-02  (-0.5384620E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6720028 magnetization       0.0006519

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.182336585954E+04  energy without entropy=  -0.182336585954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0115: real time      1.0166
    EDDIAG:  cpu time      0.6378: real time      0.6433
  RMM-DIIS:  cpu time      3.3649: real time      3.3945
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4457: real time      5.4891

 eigenvalue-minimisations  :  3351
 total energy-change (2. order) :-0.1773872E-02  (-0.1718746E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709255 magnetization       0.0002947

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174  0.6174

  free energy =  -0.182336763341E+04  energy without entropy=  -0.182336763341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6412: real time      0.6473
  RMM-DIIS:  cpu time      2.5632: real time      2.6132
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5051: real time      4.5684

 eigenvalue-minimisations  :  2474
 total energy-change (2. order) :-0.1678951E-03  (-0.1585251E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709255 magnetization       0.0002947

  free energy =  -0.182336780131E+04  energy without entropy=  -0.182336780131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7101: real time      1.7242
    FORCOR:  cpu time      1.2226: real time      1.2287
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780131 eV

  energy  without entropy=    -1823.36780131  energy(sigma->0) =    -1823.36780131
 
 d Force = 0.4407423E-06[ 0.317E-06, 0.564E-06]  d Energy =-0.2251645E-04 0.230E-04
 d Force =-0.4511882E-03[-0.452E-03,-0.451E-03]  d Ewald  =-0.4511890E-03 0.822E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003043    0.001654
  FORCE total and by dimension    0.028647    0.002990
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367735 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
    WAVPRE:  cpu time     12.5525: real time     13.0375
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135683.33 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6327: real time      0.6379
     LOOP+:  cpu time     39.3824: real time     40.1516


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0189: real time      1.0239
     EDDAV:  cpu time      5.7571: real time      5.8045
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1483: real time      0.1492
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.0770: real time      7.1319

 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.1640313E-01  (-0.6336083E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704011 magnetization      -0.0010735

  free energy =  -0.182335123029E+04  energy without entropy=  -0.182335123029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1690: real time      0.1702
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6489: real time      0.6543
  RMM-DIIS:  cpu time      3.1577: real time      3.2025
    ORTHCH:  cpu time      0.1400: real time      0.1410
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2764: real time      5.3350

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.1274019E-01  (-0.1274181E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704581 magnetization      -0.0002598

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5410
  0.5410

  free energy =  -0.182336397048E+04  energy without entropy=  -0.182336397048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      3.2479: real time      3.2759
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3313: real time      5.3732

 eigenvalue-minimisations  :  3223
 total energy-change (2. order) :-0.3520409E-02  (-0.3342523E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702713 magnetization       0.0000083

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5480
  0.5480  0.5480

  free energy =  -0.182336749089E+04  energy without entropy=  -0.182336749089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6381: real time      0.6437
  RMM-DIIS:  cpu time      2.6825: real time      2.7050
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7651: real time      4.8016

 eigenvalue-minimisations  :  2522
 total energy-change (2. order) :-0.2959553E-03  (-0.2697132E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707392 magnetization       0.0000370

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.7562  0.7562  0.5076

  free energy =  -0.182336778685E+04  energy without entropy=  -0.182336778685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0117: real time      1.0167
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.2887: real time      2.3089
    ORTHCH:  cpu time      0.1363: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2226: real time      4.2565

 eigenvalue-minimisations  :  2071
 total energy-change (2. order) :-0.5259619E-04  (-0.5088355E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707392 magnetization       0.0000370

  free energy =  -0.182336783944E+04  energy without entropy=  -0.182336783944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0485: real time      0.0488
    FORNL :  cpu time      1.7586: real time      1.7717
    FORCOR:  cpu time      1.1895: real time      1.1954
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783944 eV

  energy  without entropy=    -1823.36783944  energy(sigma->0) =    -1823.36783944
 
 d Force = 0.3909083E-06[ 0.281E-06, 0.501E-06]  d Energy = 0.3813446E-04-0.377E-04
 d Force =-0.4636944E-03[-0.464E-03,-0.463E-03]  d Ewald  =-0.4636934E-03-0.953E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2043: real time      1.2111


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003045    0.001661
  FORCE total and by dimension    0.028764    0.002856
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367839  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
    WAVPRE:  cpu time      0.4310: real time      0.5226
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135683.58 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6286: real time      0.6336
     LOOP+:  cpu time     32.1885: real time     32.5532


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0168: real time      1.0375
     EDDAV:  cpu time      5.1323: real time      5.1782
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4464: real time      6.5156

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.6522791E-02  (-0.1202481E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718806 magnetization      -0.0008234

  free energy =  -0.182336126406E+04  energy without entropy=  -0.182336126406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.7285: real time      0.7347
  RMM-DIIS:  cpu time      3.0427: real time      3.0698
    ORTHCH:  cpu time      0.1406: real time      0.1418
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2218: real time      5.2634

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4959430E-02  (-0.4959767E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712077 magnetization      -0.0005963

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  0.5579

  free energy =  -0.182336622349E+04  energy without entropy=  -0.182336622349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1477
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6417: real time      0.6473
  RMM-DIIS:  cpu time      3.1737: real time      3.2026
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.2600: real time      5.3030

 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.1480828E-02  (-0.1430386E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708161 magnetization      -0.0001511

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5459
  0.5459  0.5459

  free energy =  -0.182336770431E+04  energy without entropy=  -0.182336770431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0850: real time      1.0907
    EDDIAG:  cpu time      1.6296: real time      1.6402
  RMM-DIIS:  cpu time      2.5372: real time      2.5592
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.5363: real time      5.5768

 eigenvalue-minimisations  :  2317
 total energy-change (2. order) :-0.1161286E-03  (-0.1062296E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708161 magnetization      -0.0001511

  free energy =  -0.182336782044E+04  energy without entropy=  -0.182336782044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0489: real time      0.0490
    FORNL :  cpu time      1.7052: real time      1.7186
    FORCOR:  cpu time      1.1935: real time      1.1993
    FORHAR:  cpu time      0.1871: real time      0.1878
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782044 eV

  energy  without entropy=    -1823.36782044  energy(sigma->0) =    -1823.36782044
 
 d Force = 0.3268130E-06[ 0.187E-06, 0.466E-06]  d Energy =-0.1900152E-04 0.193E-04
 d Force =-0.4729854E-03[-0.474E-03,-0.472E-03]  d Ewald  =-0.4729860E-03 0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2108: real time      1.2170


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003139    0.001667
  FORCE total and by dimension    0.028869    0.002788
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
    WAVPRE:  cpu time      0.5390: real time      0.6165
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135685.05 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6298: real time      0.6351
     LOOP+:  cpu time     28.1747: real time     28.4883


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1488
    SETDIJ:  cpu time      1.0168: real time      1.0220
     EDDAV:  cpu time      5.3491: real time      5.3932
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6612: real time      6.7132

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.3804305E-02  (-0.7104665E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6722691 magnetization      -0.0009382

  free energy =  -0.182336390001E+04  energy without entropy=  -0.182336390001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1750: real time      0.1763
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6451: real time      0.6507
  RMM-DIIS:  cpu time      3.0009: real time      3.0276
    ORTHCH:  cpu time      0.1395: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1428: real time      0.1438
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1205: real time      5.1615

 eigenvalue-minimisations  :  3044
 total energy-change (2. order) :-0.2954215E-02  (-0.2953703E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715330 magnetization      -0.0007732

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942

  free energy =  -0.182336685422E+04  energy without entropy=  -0.182336685422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6723: real time      0.6780
  RMM-DIIS:  cpu time      3.0686: real time      3.0954
    ORTHCH:  cpu time      0.1417: real time      0.1434
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1918: real time      5.2332

 eigenvalue-minimisations  :  2962
 total energy-change (2. order) :-0.9010851E-03  (-0.8759561E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710234 magnetization      -0.0002689

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5639
  0.5639  0.5639

  free energy =  -0.182336775531E+04  energy without entropy=  -0.182336775531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6371: real time      0.6428
  RMM-DIIS:  cpu time      2.4290: real time      2.4504
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3628: real time      4.3971

 eigenvalue-minimisations  :  2234
 total energy-change (2. order) :-0.7659486E-04  (-0.7181026E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710234 magnetization      -0.0002689

  free energy =  -0.182336783190E+04  energy without entropy=  -0.182336783190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      1.7102: real time      1.7240
    FORCOR:  cpu time      1.1909: real time      1.1970
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783190 eV

  energy  without entropy=    -1823.36783190  energy(sigma->0) =    -1823.36783190
 
 d Force = 0.2526039E-06[ 0.130E-06, 0.376E-06]  d Energy = 0.1146075E-04-0.112E-04
 d Force =-0.4765160E-03[-0.477E-03,-0.476E-03]  d Ewald  =-0.4765161E-03 0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2036: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003153    0.001672
  FORCE total and by dimension    0.028963    0.002813
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367832  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
    WAVPRE:  cpu time      0.4402: real time      0.4955
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135687.22 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6761: real time      0.6814
     LOOP+:  cpu time     26.8618: real time     27.1358


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0156: real time      1.0205
     EDDAV:  cpu time      5.6444: real time      5.7137
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1481: real time      0.1490
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.9634: real time      7.0403

 eigenvalue-minimisations  :  3492
 total energy-change (2. order) : 0.1242985E-01  (-0.3213377E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710567 magnetization       0.0013329

  free energy =  -0.182335532546E+04  energy without entropy=  -0.182335532546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6503: real time      0.6556
  RMM-DIIS:  cpu time      3.0957: real time      3.1227
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1937: real time      5.2346

 eigenvalue-minimisations  :  3155
 total energy-change (2. order) :-0.9756715E-02  (-0.9757891E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708876 magnetization       0.0002704

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5323
  0.5323

  free energy =  -0.182336508217E+04  energy without entropy=  -0.182336508217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1696
    SETDIJ:  cpu time      1.0289: real time      1.0341
    EDDIAG:  cpu time      0.6390: real time      0.6447
  RMM-DIIS:  cpu time      3.2009: real time      3.2293
    ORTHCH:  cpu time      0.1398: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3258: real time      5.3685

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.2493052E-02  (-0.2350691E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706411 magnetization      -0.0000579

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  0.5566  0.5566

  free energy =  -0.182336757523E+04  energy without entropy=  -0.182336757523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0116: real time      1.0168
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      2.5229: real time      2.5447
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6051: real time      4.6410

 eigenvalue-minimisations  :  2437
 total energy-change (2. order) :-0.2195177E-03  (-0.1967667E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710213 magnetization      -0.0000814

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.7523  0.7523  0.5120

  free energy =  -0.182336779474E+04  energy without entropy=  -0.182336779474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1472
    SETDIJ:  cpu time      1.0141: real time      1.0197
    EDDIAG:  cpu time      0.6364: real time      0.6421
  RMM-DIIS:  cpu time      2.2469: real time      2.2663
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1819: real time      4.2149

 eigenvalue-minimisations  :  2023
 total energy-change (2. order) :-0.4687009E-04  (-0.4510368E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710213 magnetization      -0.0000814

  free energy =  -0.182336784161E+04  energy without entropy=  -0.182336784161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1433
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      1.7076: real time      1.7207
    FORCOR:  cpu time      1.1893: real time      1.1964
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784161 eV

  energy  without entropy=    -1823.36784161  energy(sigma->0) =    -1823.36784161
 
 d Force = 0.2171578E-06[ 0.114E-06, 0.320E-06]  d Energy = 0.9710158E-05-0.949E-05
 d Force =-0.4755015E-03[-0.476E-03,-0.475E-03]  d Ewald  =-0.4755012E-03-0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2146: real time      1.2211


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003148    0.001671
  FORCE total and by dimension    0.028940    0.002833
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367842  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
    WAVPRE:  cpu time      0.4371: real time      0.4938
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135688.63 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6288: real time      0.6339
     LOOP+:  cpu time     31.7543: real time     32.0959


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0160: real time      1.0209
     EDDAV:  cpu time      5.2995: real time      5.3432
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.6125: real time      6.6636

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.6978328E-02  (-0.1890683E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716139 magnetization      -0.0004641

  free energy =  -0.182336081642E+04  energy without entropy=  -0.182336081642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0129: real time      1.0181
    EDDIAG:  cpu time      0.6459: real time      0.6513
  RMM-DIIS:  cpu time      3.1308: real time      3.1579
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1488: real time      0.1498
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2271: real time      5.2682

 eigenvalue-minimisations  :  3118
 total energy-change (2. order) :-0.5428559E-02  (-0.5428898E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710722 magnetization      -0.0001768

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5472
  0.5472

  free energy =  -0.182336624497E+04  energy without entropy=  -0.182336624497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1687: real time      0.1700
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6360: real time      0.6416
  RMM-DIIS:  cpu time      3.3042: real time      3.3335
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1435: real time      0.1445
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4049: real time      5.4482

 eigenvalue-minimisations  :  3268
 total energy-change (2. order) :-0.1445937E-02  (-0.1372819E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706466 magnetization      -0.0000586

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5677
  0.5677  0.5677

  free energy =  -0.182336769091E+04  energy without entropy=  -0.182336769091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6344: real time      0.6400
  RMM-DIIS:  cpu time      2.4033: real time      2.4245
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3357: real time      4.3697

 eigenvalue-minimisations  :  2263
 total energy-change (2. order) :-0.1274649E-03  (-0.1146432E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706466 magnetization      -0.0000586

  free energy =  -0.182336781838E+04  energy without entropy=  -0.182336781838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7027: real time      1.7164
    FORCOR:  cpu time      1.1896: real time      1.1957
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781838 eV

  energy  without entropy=    -1823.36781838  energy(sigma->0) =    -1823.36781838
 
 d Force = 0.1932730E-06[ 0.790E-07, 0.308E-06]  d Energy =-0.2323750E-04 0.234E-04
 d Force =-0.4724490E-03[-0.473E-03,-0.472E-03]  d Ewald  =-0.4724493E-03 0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003096    0.001665
  FORCE total and by dimension    0.028831    0.002812
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.979
    WAVPRE:  cpu time      0.4359: real time      0.4932
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135689.23 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6253: real time      0.6303
     LOOP+:  cpu time     27.0461: real time     27.3189


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1502
    SETDIJ:  cpu time      1.0166: real time      1.0216
     EDDAV:  cpu time      7.0813: real time      7.1421
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.3949: real time      8.4633

 eigenvalue-minimisations  :  4614
 total energy-change (2. order) : 0.4888111E-01  (-0.2933234E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6667596 magnetization       0.0042726

  free energy =  -0.182331880980E+04  energy without entropy=  -0.182331880980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0133: real time      1.0186
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.2945: real time      3.3281
    ORTHCH:  cpu time      0.1480: real time      0.1492
       DOS:  cpu time      0.0006: real time      0.0022
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3976: real time      5.4471

 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.3974104E-01  (-0.3974389E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692487 magnetization       0.0011423

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4929
  0.4929

  free energy =  -0.182335855084E+04  energy without entropy=  -0.182335855084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6340: real time      0.6401
  RMM-DIIS:  cpu time      3.4932: real time      3.5256
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5709: real time      5.6175

 eigenvalue-minimisations  :  3449
 total energy-change (2. order) :-0.8187942E-02  (-0.7565562E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699762 magnetization       0.0000792

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5694
  0.5694  0.5694

  free energy =  -0.182336673879E+04  energy without entropy=  -0.182336673879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0119: real time      1.0169
    EDDIAG:  cpu time      0.6426: real time      0.6481
  RMM-DIIS:  cpu time      2.8575: real time      2.8824
    ORTHCH:  cpu time      0.1367: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1469: real time      0.1480
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9474: real time      4.9863

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.9320667E-03  (-0.8631799E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706653 magnetization      -0.0000367

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6246
  0.7043  0.7043  0.4653

  free energy =  -0.182336767085E+04  energy without entropy=  -0.182336767085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6346: real time      0.6511
  RMM-DIIS:  cpu time      2.4708: real time      2.4925
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4039: real time      4.4493

 eigenvalue-minimisations  :  2385
 total energy-change (2. order) :-0.1464449E-03  (-0.1404581E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706653 magnetization      -0.0000367

  free energy =  -0.182336781730E+04  energy without entropy=  -0.182336781730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7776: real time      1.7917
    FORCOR:  cpu time      1.1938: real time      1.1999
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781730 eV

  energy  without entropy=    -1823.36781730  energy(sigma->0) =    -1823.36781730
 
 d Force = 0.1489575E-06[ 0.264E-07, 0.272E-06]  d Energy =-0.1079272E-05 0.123E-05
 d Force =-0.4643845E-03[-0.465E-03,-0.464E-03]  d Ewald  =-0.4643843E-03-0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003102    0.001664
  FORCE total and by dimension    0.028829    0.002827
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
    WAVPRE:  cpu time      0.4361: real time      0.4896
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135689.67 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6264: real time      0.6317
     LOOP+:  cpu time     34.2636: real time     34.6209


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0157: real time      1.0207
     EDDAV:  cpu time      5.2867: real time      5.3327
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1470: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6020: real time      6.6556

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.7371359E-02  (-0.1092296E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6724949 magnetization       0.0001411

  free energy =  -0.182336029949E+04  energy without entropy=  -0.182336029949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.7095: real time      0.7153
  RMM-DIIS:  cpu time      3.1984: real time      3.2280
    ORTHCH:  cpu time      0.1409: real time      0.1423
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3556: real time      5.3999

 eigenvalue-minimisations  :  3143
 total energy-change (2. order) :-0.5415632E-02  (-0.5411425E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714367 magnetization       0.0002413

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.182336571512E+04  energy without entropy=  -0.182336571512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1674: real time      0.1687
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6354: real time      0.6408
  RMM-DIIS:  cpu time      3.3592: real time      3.3901
    ORTHCH:  cpu time      0.1387: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4640: real time      5.5088

 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.1977361E-02  (-0.1937126E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705868 magnetization       0.0000900

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503  0.6503

  free energy =  -0.182336769249E+04  energy without entropy=  -0.182336769249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      2.5261: real time      2.5475
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4604: real time      4.4945

 eigenvalue-minimisations  :  2398
 total energy-change (2. order) :-0.1197727E-03  (-0.1142509E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705868 magnetization       0.0000900

  free energy =  -0.182336781226E+04  energy without entropy=  -0.182336781226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1438
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7108: real time      1.7241
    FORCOR:  cpu time      1.1905: real time      1.1969
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781226 eV

  energy  without entropy=    -1823.36781226  energy(sigma->0) =    -1823.36781226
 
 d Force = 0.1256412E-06[ 0.304E-07, 0.221E-06]  d Energy =-0.5038215E-05 0.516E-05
 d Force =-0.4519959E-03[-0.453E-03,-0.451E-03]  d Ewald  =-0.4519962E-03 0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003122    0.001659
  FORCE total and by dimension    0.028736    0.002861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.982
    WAVPRE:  cpu time      0.4642: real time      0.5157
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135689.98 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6267: real time      0.6319
     LOOP+:  cpu time     27.3868: real time     27.6642


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1506
    SETDIJ:  cpu time      1.0150: real time      1.0201
     EDDAV:  cpu time      9.2419: real time      9.3196
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time     10.5573: real time     10.6427

 eigenvalue-minimisations  :  6564
 total energy-change (2. order) : 0.1811901E+00  (-0.1742655E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6596022 magnetization       0.0071980

  free energy =  -0.182318650240E+04  energy without entropy=  -0.182318650240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1877: real time      0.1892
    SETDIJ:  cpu time      1.0364: real time      1.0415
    EDDIAG:  cpu time      0.6518: real time      0.6580
  RMM-DIIS:  cpu time      3.4042: real time      3.4336
    ORTHCH:  cpu time      0.1317: real time      0.1412
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5598: real time      5.6124

 eigenvalue-minimisations  :  3461
 total energy-change (2. order) :-0.1511626E+00  (-0.1512080E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6670381 magnetization       0.0027981

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4765
  0.4765

  free energy =  -0.182333766503E+04  energy without entropy=  -0.182333766503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6353: real time      0.6409
  RMM-DIIS:  cpu time      3.4987: real time      3.5296
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5807: real time      5.6255

 eigenvalue-minimisations  :  3597
 total energy-change (2. order) :-0.2530668E-01  (-0.2225003E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6683592 magnetization       0.0014010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838  0.5838

  free energy =  -0.182336297171E+04  energy without entropy=  -0.182336297171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6366: real time      0.6421
  RMM-DIIS:  cpu time      4.4597: real time      4.5214
    ORTHCH:  cpu time      0.2189: real time      0.2221
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1798: real time      0.1810
    MIXING:  cpu time      0.0079: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time      6.6652: real time      6.7432

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.4188496E-02  (-0.3913073E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694609 magnetization       0.0004573

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.7018  0.7018  0.4535

  free energy =  -0.182336716021E+04  energy without entropy=  -0.182336716021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1530: real time      0.1546
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      2.9567: real time      2.9820
    ORTHCH:  cpu time      0.1794: real time      0.9918
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2103: real time      0.2115
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1525: real time      6.0035

 eigenvalue-minimisations  :  2939
 total energy-change (2. order) :-0.5611685E-03  (-0.5431078E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701813 magnetization       0.0003133

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7235
  0.9434  0.9434  0.5036  0.5036

  free energy =  -0.182336772138E+04  energy without entropy=  -0.182336772138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1628
    SETDIJ:  cpu time      1.0176: real time      1.0225
    EDDIAG:  cpu time      0.6382: real time      0.6438
  RMM-DIIS:  cpu time      2.4920: real time      2.5133
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4434: real time      4.4807

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1035189E-03  (-0.9960597E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701813 magnetization       0.0003133

  free energy =  -0.182336782490E+04  energy without entropy=  -0.182336782490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7437: real time      1.7577
    FORCOR:  cpu time      1.1900: real time      1.1968
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782490 eV

  energy  without entropy=    -1823.36782490  energy(sigma->0) =    -1823.36782490
 
 d Force = 0.8539024E-07[-0.537E-07, 0.225E-06]  d Energy = 0.1263681E-04-0.126E-04
 d Force =-0.4362318E-03[-0.437E-03,-0.435E-03]  d Ewald  =-0.4362316E-03-0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2037: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003073    0.001654
  FORCE total and by dimension    0.028656    0.002825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.945
    WAVPRE:  cpu time      0.4380: real time      0.4866
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135689.80 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6260: real time      0.6310
     LOOP+:  cpu time     43.4662: real time     44.7025


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1501
    SETDIJ:  cpu time      1.0138: real time      1.0196
     EDDAV:  cpu time      5.2987: real time      5.3427
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1469: real time      0.1488
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6113: real time      6.6646

 eigenvalue-minimisations  :  3294
 total energy-change (2. order) : 0.1032960E-01  (-0.3997022E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706816 magnetization       0.0006576

  free energy =  -0.182335739177E+04  energy without entropy=  -0.182335739177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2164: real time      0.2178
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6499: real time      0.6555
  RMM-DIIS:  cpu time      3.2120: real time      3.2398
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3768: real time      5.4186

 eigenvalue-minimisations  :  3301
 total energy-change (2. order) :-0.7876753E-02  (-0.7874429E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706070 magnetization      -0.0000788

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288

  free energy =  -0.182336526853E+04  energy without entropy=  -0.182336526853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0255: real time      1.0323
    EDDIAG:  cpu time      0.8917: real time      0.8981
  RMM-DIIS:  cpu time      3.4615: real time      3.4940
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.8116: real time      5.8605

 eigenvalue-minimisations  :  3567
 total energy-change (2. order) :-0.2256732E-02  (-0.2137627E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704123 magnetization      -0.0001063

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969  0.6969

  free energy =  -0.182336752526E+04  energy without entropy=  -0.182336752526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.7071: real time      0.7165
  RMM-DIIS:  cpu time      2.6789: real time      2.7027
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8311: real time      4.8722

 eigenvalue-minimisations  :  2621
 total energy-change (2. order) :-0.2547339E-03  (-0.2329824E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712281 magnetization      -0.0000408

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9650
  1.5243  0.7471  0.6235

  free energy =  -0.182336777999E+04  energy without entropy=  -0.182336777999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1478
    SETDIJ:  cpu time      1.0052: real time      1.0391
    EDDIAG:  cpu time      0.6404: real time      0.6457
  RMM-DIIS:  cpu time      2.3873: real time      2.4093
    ORTHCH:  cpu time      0.1398: real time      0.1410
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.3199: real time      4.3841

 eigenvalue-minimisations  :  2253
 total energy-change (2. order) :-0.5676950E-04  (-0.5491627E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712281 magnetization      -0.0000408

  free energy =  -0.182336783676E+04  energy without entropy=  -0.182336783676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7027: real time      1.7169
    FORCOR:  cpu time      1.2599: real time      1.2664
    FORHAR:  cpu time      0.0620: real time      0.0624
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783676 eV

  energy  without entropy=    -1823.36783676  energy(sigma->0) =    -1823.36783676
 
 d Force = 0.3460069E-07[-0.705E-07, 0.140E-06]  d Energy = 0.1186658E-04-0.118E-04
 d Force =-0.4154890E-03[-0.416E-03,-0.415E-03]  d Ewald  =-0.4154893E-03 0.320E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003112    0.001633
  FORCE total and by dimension    0.028292    0.002877
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367837  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.18E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.971
    WAVPRE:  cpu time      0.4480: real time      0.5061
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135689.67 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6251: real time      0.6300
     LOOP+:  cpu time     32.5024: real time     32.8657


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0160: real time      1.0211
     EDDAV:  cpu time      6.7002: real time      6.7565
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.0145: real time      8.0785

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) : 0.4549887E-01  (-0.1581945E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717191 magnetization       0.0027518

  free energy =  -0.182332228112E+04  energy without entropy=  -0.182332228112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0162: real time      1.0211
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      3.3268: real time      3.3547
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4214: real time      5.4630

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.3676825E-01  (-0.3678542E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702371 magnetization      -0.0000329

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5263
  0.5263

  free energy =  -0.182335904938E+04  energy without entropy=  -0.182335904938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0120: real time      1.0173
    EDDIAG:  cpu time      0.6395: real time      0.6449
  RMM-DIIS:  cpu time      3.5062: real time      3.5371
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5900: real time      5.6351

 eigenvalue-minimisations  :  3532
 total energy-change (2. order) :-0.7641383E-02  (-0.7208166E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697828 magnetization      -0.0007304

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5995
  0.5995  0.5995

  free energy =  -0.182336669076E+04  energy without entropy=  -0.182336669076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.1624
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6361: real time      0.6415
  RMM-DIIS:  cpu time      2.9297: real time      2.9579
    ORTHCH:  cpu time      0.1371: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0214: real time      5.0684

 eigenvalue-minimisations  :  2891
 total energy-change (2. order) :-0.9680825E-03  (-0.9284573E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703276 magnetization      -0.0005068

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.8137  0.8137  0.5322

  free energy =  -0.182336765884E+04  energy without entropy=  -0.182336765884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6375: real time      0.6430
  RMM-DIIS:  cpu time      2.5162: real time      2.5377
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4526: real time      4.4871

 eigenvalue-minimisations  :  2387
 total energy-change (2. order) :-0.1565412E-03  (-0.1545183E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703276 magnetization      -0.0005068

  free energy =  -0.182336781538E+04  energy without entropy=  -0.182336781538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      1.7060: real time      1.7193
    FORCOR:  cpu time      1.1896: real time      1.1956
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781538 eV

  energy  without entropy=    -1823.36781538  energy(sigma->0) =    -1823.36781538
 
 d Force =-0.1260893E-07[-0.145E-06, 0.120E-06]  d Energy =-0.2137933E-04 0.214E-04
 d Force =-0.3906837E-03[-0.392E-03,-0.390E-03]  d Ewald  =-0.3906837E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003149    0.001635
  FORCE total and by dimension    0.028328    0.002892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
    WAVPRE:  cpu time     12.5460: real time     13.0020
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135689.36 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.7328: real time      0.7382
     LOOP+:  cpu time     46.1869: real time     46.9194


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1970: real time      0.1988
    SETDIJ:  cpu time      1.0214: real time      1.0266
     EDDAV:  cpu time      5.4148: real time      5.4602
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1482: real time      0.1492
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7853: real time      6.8387

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) : 0.1569885E-01  (-0.2008635E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713734 magnetization       0.0010393

  free energy =  -0.182335195999E+04  energy without entropy=  -0.182335195999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1761: real time      0.1775
    SETDIJ:  cpu time      1.0136: real time      1.0193
    EDDIAG:  cpu time      0.6510: real time      0.6567
  RMM-DIIS:  cpu time      3.1965: real time      3.2234
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3227: real time      5.3643

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) :-0.1228328E-01  (-0.1228417E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706012 magnetization       0.0006021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5408
  0.5408

  free energy =  -0.182336424328E+04  energy without entropy=  -0.182336424328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6397: real time      0.6451
  RMM-DIIS:  cpu time      3.4547: real time      3.4840
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5388: real time      5.5819

 eigenvalue-minimisations  :  3346
 total energy-change (2. order) :-0.3251248E-02  (-0.3086673E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701306 magnetization       0.0001557

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5412
  0.5412  0.5412

  free energy =  -0.182336749452E+04  energy without entropy=  -0.182336749452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1508
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      2.6914: real time      2.7142
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7778: real time      4.8142

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.2886905E-03  (-0.2607922E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706333 magnetization       0.0000953

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  0.7707  0.7707  0.5119

  free energy =  -0.182336778322E+04  energy without entropy=  -0.182336778322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1478
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.7581: real time      0.7640
  RMM-DIIS:  cpu time      2.3142: real time      2.3341
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3697: real time      4.4032

 eigenvalue-minimisations  :  2155
 total energy-change (2. order) :-0.5452082E-04  (-0.5250308E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706333 magnetization       0.0000953

  free energy =  -0.182336783774E+04  energy without entropy=  -0.182336783774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16       -0.000  -0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1427
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7045: real time      1.7175
    FORCOR:  cpu time      1.1791: real time      1.2037
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783774 eV

  energy  without entropy=    -1823.36783774  energy(sigma->0) =    -1823.36783774
 
 d Force =-0.3670344E-07[-0.126E-06, 0.523E-07]  d Energy = 0.2235364E-04-0.224E-04
 d Force =-0.3616359E-03[-0.363E-03,-0.361E-03]  d Ewald  =-0.3616355E-03-0.451E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2110


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003203    0.001608
  FORCE total and by dimension    0.027854    0.002841
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.928
    WAVPRE:  cpu time      0.4300: real time      0.5159
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135688.73 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6249: real time      0.6311
     LOOP+:  cpu time     32.2448: real time     32.6260


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1495
    SETDIJ:  cpu time      1.0139: real time      1.0189
     EDDAV:  cpu time      5.1438: real time      5.1865
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      6.4578: real time      6.5080

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.1017319E-01  (-0.1479696E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712876 magnetization       0.0015051

  free energy =  -0.182335761002E+04  energy without entropy=  -0.182335761002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6937: real time      0.6993
  RMM-DIIS:  cpu time      3.1284: real time      3.1555
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2716: real time      5.3125

 eigenvalue-minimisations  :  3202
 total energy-change (2. order) :-0.8278832E-02  (-0.8279387E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710376 magnetization       0.0006314

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  0.5578

  free energy =  -0.182336588885E+04  energy without entropy=  -0.182336588885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0123: real time      1.0171
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      3.2610: real time      3.2893
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3443: real time      5.3861

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) :-0.1727231E-02  (-0.1629084E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707937 magnetization       0.0001467

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064  0.6064

  free energy =  -0.182336761608E+04  energy without entropy=  -0.182336761608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6380: real time      0.6435
  RMM-DIIS:  cpu time      2.6244: real time      2.6470
    ORTHCH:  cpu time      0.1519: real time      0.1531
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.5737: real time      4.6091

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.1883091E-03  (-0.1692293E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707937 magnetization       0.0001467

  free energy =  -0.182336780439E+04  energy without entropy=  -0.182336780439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1426
    FORLOC:  cpu time      0.0505: real time      0.0508
    FORNL :  cpu time      1.7107: real time      1.7245
    FORCOR:  cpu time      1.1918: real time      1.1979
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780439 eV

  energy  without entropy=    -1823.36780439  energy(sigma->0) =    -1823.36780439
 
 d Force =-0.6806375E-07[-0.197E-06, 0.611E-07]  d Energy =-0.3334275E-04 0.333E-04
 d Force =-0.3306105E-03[-0.332E-03,-0.330E-03]  d Ewald  =-0.3306109E-03 0.400E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2023: real time      1.2097


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003308    0.001599
  FORCE total and by dimension    0.027696    0.002889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.971
    WAVPRE:  cpu time      0.4446: real time      0.5086
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135688.17 KBytes
  max/ min on nodes  :       7004.67       4276.17

    ORTHCH:  cpu time      0.6975: real time      0.7049
     LOOP+:  cpu time     27.2005: real time     27.4869


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1518
    SETDIJ:  cpu time      1.0147: real time      1.0200
     EDDAV:  cpu time      7.1744: real time      7.2332
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.4871: real time      8.5542

 eigenvalue-minimisations  :  4818
 total energy-change (2. order) : 0.1489477E+00  (-0.3321969E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6559535 magnetization       0.0166865

  free energy =  -0.182321866842E+04  energy without entropy=  -0.182321866842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1881: real time      0.1894
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6446: real time      0.6502
  RMM-DIIS:  cpu time      3.3590: real time      3.3878
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4916: real time      5.5346

 eigenvalue-minimisations  :  3401
 total energy-change (2. order) :-0.1211149E+00  (-0.1211319E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6650659 magnetization       0.0061308

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4847
  0.4847

  free energy =  -0.182333978327E+04  energy without entropy=  -0.182333978327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6366: real time      0.6422
  RMM-DIIS:  cpu time      3.4888: real time      3.5193
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5689: real time      5.6130

 eigenvalue-minimisations  :  3598
 total energy-change (2. order) :-0.2534724E-01  (-0.2253695E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6689605 magnetization       0.0017252

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292  0.6292

  free energy =  -0.182336513051E+04  energy without entropy=  -0.182336513051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6355: real time      0.6408
  RMM-DIIS:  cpu time      2.9411: real time      2.9678
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0219: real time      5.0620

 eigenvalue-minimisations  :  2905
 total energy-change (2. order) :-0.2288689E-02  (-0.2102405E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705057 magnetization       0.0004461

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6386
  0.7220  0.7220  0.4718

  free energy =  -0.182336741920E+04  energy without entropy=  -0.182336741920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1511
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6360: real time      0.6417
  RMM-DIIS:  cpu time      2.6255: real time      2.6478
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1446
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7091: real time      4.7455

 eigenvalue-minimisations  :  2498
 total energy-change (2. order) :-0.3628818E-03  (-0.3495195E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710127 magnetization       0.0001764

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.8635  0.8635  0.4878  0.4878

  free energy =  -0.182336778208E+04  energy without entropy=  -0.182336778208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2174: real time      0.2197
    SETDIJ:  cpu time      1.0368: real time      1.0460
    EDDIAG:  cpu time      0.6357: real time      0.6413
  RMM-DIIS:  cpu time      2.2815: real time      2.3014
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3094: real time      4.3475

 eigenvalue-minimisations  :  2110
 total energy-change (2. order) :-0.5188667E-04  (-0.4718744E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710127 magnetization       0.0001764

  free energy =  -0.182336783397E+04  energy without entropy=  -0.182336783397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.001
 
    CHARGE:  cpu time      0.1423: real time      0.1433
    FORLOC:  cpu time      0.0511: real time      0.0512
    FORNL :  cpu time      1.7037: real time      1.7168
    FORCOR:  cpu time      1.1913: real time      1.1975
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783397 eV

  energy  without entropy=    -1823.36783397  energy(sigma->0) =    -1823.36783397
 
 d Force =-0.1253218E-06[-0.239E-06,-0.113E-07]  d Energy = 0.2957431E-04-0.297E-04
 d Force =-0.2949360E-03[-0.296E-03,-0.294E-03]  d Ewald  =-0.2949357E-03-0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003311    0.001596
  FORCE total and by dimension    0.027648    0.002900
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.977
    WAVPRE:  cpu time      0.4350: real time      0.4881
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135687.80 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6257: real time      0.6308
     LOOP+:  cpu time     39.0675: real time     39.4594


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0158: real time      1.0205
     EDDAV:  cpu time      7.1530: real time      7.2132
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4629: real time      8.5303

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.3179808E+00  (-0.7129981E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6398597 magnetization       0.0329265

  free energy =  -0.182304980127E+04  energy without entropy=  -0.182304980127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6507: real time      0.6562
  RMM-DIIS:  cpu time      3.3598: real time      3.3890
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4548: real time      5.4973

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.2577568E+00  (-0.2577765E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6606953 magnetization       0.0111425

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4614
  0.4614

  free energy =  -0.182330755807E+04  energy without entropy=  -0.182330755807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1741: real time      0.1753
    SETDIJ:  cpu time      1.0178: real time      1.0226
    EDDIAG:  cpu time      0.6478: real time      0.6533
  RMM-DIIS:  cpu time      3.6383: real time      3.6710
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1550: real time      0.1560
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7740: real time      5.8202

 eigenvalue-minimisations  :  3756
 total energy-change (2. order) :-0.5658061E-01  (-0.4670210E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6682415 magnetization       0.0025367

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202  0.6202

  free energy =  -0.182336413868E+04  energy without entropy=  -0.182336413868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0064: real time      1.0218
    EDDIAG:  cpu time      0.6478: real time      0.6534
  RMM-DIIS:  cpu time      3.0874: real time      3.1144
    ORTHCH:  cpu time      0.1396: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1750: real time      5.2262

 eigenvalue-minimisations  :  3121
 total energy-change (2. order) :-0.2993461E-02  (-0.2492618E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701916 magnetization       0.0008521

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.7282  0.7282  0.4943

  free energy =  -0.182336713214E+04  energy without entropy=  -0.182336713214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.7063: real time      0.7144
  RMM-DIIS:  cpu time      2.7732: real time      2.7984
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1473: real time      0.1485
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9278: real time      4.9694

 eigenvalue-minimisations  :  2726
 total energy-change (2. order) :-0.6117159E-03  (-0.5902889E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708731 magnetization       0.0004878

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8785
  1.1699  1.1699  0.5871  0.5871

  free energy =  -0.182336774386E+04  energy without entropy=  -0.182336774386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1743: real time      0.1756
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6507: real time      0.6563
  RMM-DIIS:  cpu time      2.4196: real time      2.4405
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3954: real time      4.4291

 eigenvalue-minimisations  :  2375
 total energy-change (2. order) :-0.8052569E-04  (-0.6828832E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708731 magnetization       0.0004878

  free energy =  -0.182336782438E+04  energy without entropy=  -0.182336782438E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7107: real time      1.7242
    FORCOR:  cpu time      1.1899: real time      1.1958
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782438 eV

  energy  without entropy=    -1823.36782438  energy(sigma->0) =    -1823.36782438
 
 d Force =-0.1697116E-06[-0.291E-06,-0.483E-07]  d Energy =-0.9585958E-05 0.942E-05
 d Force =-0.2547481E-03[-0.256E-03,-0.254E-03]  d Ewald  =-0.2547482E-03 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003502    0.001576
  FORCE total and by dimension    0.027300    0.002993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.955
    WAVPRE:  cpu time      0.4385: real time      0.4887
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135687.17 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6268: real time      0.6318
     LOOP+:  cpu time     39.6682: real time     40.0502


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0162: real time      1.0209
     EDDAV:  cpu time      6.1915: real time      6.2407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      7.5061: real time      7.5628

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.3276836E-01  (-0.5162331E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721892 magnetization       0.0008311

  free energy =  -0.182333497549E+04  energy without entropy=  -0.182333497549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1480
    SETDIJ:  cpu time      1.0142: real time      1.0189
    EDDIAG:  cpu time      0.6474: real time      0.6528
  RMM-DIIS:  cpu time      3.3259: real time      3.3564
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4187: real time      5.4627

 eigenvalue-minimisations  :  3382
 total energy-change (2. order) :-0.2511211E-01  (-0.2511802E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704409 magnetization       0.0000387

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211

  free energy =  -0.182336008760E+04  energy without entropy=  -0.182336008760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.8262: real time      0.8323
  RMM-DIIS:  cpu time      3.5735: real time      3.6510
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8464: real time      5.9375

 eigenvalue-minimisations  :  3651
 total energy-change (2. order) :-0.7021305E-02  (-0.6754633E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694566 magnetization      -0.0002958

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638  0.6638

  free energy =  -0.182336710890E+04  energy without entropy=  -0.182336710890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1623
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6375: real time      0.6430
  RMM-DIIS:  cpu time      2.9763: real time      3.0027
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0699: real time      5.1134

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.5945247E-03  (-0.5572223E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706437 magnetization      -0.0001961

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8966
  1.3031  0.7575  0.6294

  free energy =  -0.182336770343E+04  energy without entropy=  -0.182336770343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6396: real time      0.6453
  RMM-DIIS:  cpu time      2.6049: real time      2.6273
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5415: real time      4.5769

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.1198845E-03  (-0.1188658E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706437 magnetization      -0.0001961

  free energy =  -0.182336782331E+04  energy without entropy=  -0.182336782331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1438
    FORLOC:  cpu time      0.0469: real time      0.0472
    FORNL :  cpu time      1.7076: real time      1.7208
    FORCOR:  cpu time      1.1889: real time      1.1950
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782331 eV

  energy  without entropy=    -1823.36782331  energy(sigma->0) =    -1823.36782331
 
 d Force =-0.2401271E-06[-0.375E-06,-0.105E-06]  d Energy =-0.1067783E-05 0.828E-06
 d Force =-0.2147258E-03[-0.216E-03,-0.214E-03]  d Ewald  =-0.2147259E-03 0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003470    0.001554
  FORCE total and by dimension    0.026916    0.002984
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.952
    WAVPRE:  cpu time      0.4441: real time      0.4911
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135686.55 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6711: real time      0.6768
     LOOP+:  cpu time     33.9048: real time     34.3055


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2024: real time      0.2046
    SETDIJ:  cpu time      1.0222: real time      1.0272
     EDDAV:  cpu time      7.0817: real time      7.1421
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1475: real time      0.1485
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.4591: real time      8.5277

 eigenvalue-minimisations  :  4602
 total energy-change (2. order) : 0.5915619E+00  (-0.4863329E+01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6578590 magnetization      -0.0157433

  free energy =  -0.182277614152E+04  energy without entropy=  -0.182277614152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6470: real time      0.6526
  RMM-DIIS:  cpu time      3.6274: real time      3.6734
    ORTHCH:  cpu time      0.1395: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7219: real time      5.7817

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.4304324E+00  (-0.4305002E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6639303 magnetization      -0.0046527

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4929
  0.4929

  free energy =  -0.182320657391E+04  energy without entropy=  -0.182320657391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.6400: real time      0.6459
  RMM-DIIS:  cpu time      3.8352: real time      3.8689
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9231: real time      5.9711

 eigenvalue-minimisations  :  3788
 total energy-change (2. order) :-0.1447302E+00  (-0.1384761E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6678943 magnetization       0.0005384

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5079
  0.5079  0.5079

  free energy =  -0.182335130410E+04  energy without entropy=  -0.182335130410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1907: real time      0.1919
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6374: real time      0.6430
  RMM-DIIS:  cpu time      3.2217: real time      3.2507
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3491: real time      5.3917

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.1331098E-01  (-0.1328501E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689134 magnetization       0.0007343

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5629
  0.6319  0.6319  0.4247

  free energy =  -0.182336461508E+04  energy without entropy=  -0.182336461508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6382: real time      0.6438
  RMM-DIIS:  cpu time      4.1775: real time      4.2159
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1441: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.2602: real time      6.3124

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.2675389E-02  (-0.2652019E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697065 magnetization       0.0006660

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6314
  0.8101  0.8101  0.4527  0.4527

  free energy =  -0.182336729047E+04  energy without entropy=  -0.182336729047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6366: real time      0.6422
  RMM-DIIS:  cpu time      2.8703: real time      2.8964
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1435: real time      0.1445
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9529: real time      4.9929

 eigenvalue-minimisations  :  2829
 total energy-change (2. order) :-0.4340205E-03  (-0.4255963E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702705 magnetization       0.0005274

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7139
  1.0241  1.0241  0.5431  0.5431  0.4350

  free energy =  -0.182336772449E+04  energy without entropy=  -0.182336772449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      2.5434: real time      2.5651
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4802: real time      4.5146

 eigenvalue-minimisations  :  2471
 total energy-change (2. order) :-0.9429035E-04  (-0.9087593E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702705 magnetization       0.0005274

  free energy =  -0.182336781878E+04  energy without entropy=  -0.182336781878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7502: real time      1.7648
    FORCOR:  cpu time      1.1923: real time      1.1982
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781878 eV

  energy  without entropy=    -1823.36781878  energy(sigma->0) =    -1823.36781878
 
 d Force =-0.3084769E-06[-0.421E-06,-0.196E-06]  d Energy =-0.4530957E-05 0.422E-05
 d Force =-0.1711181E-03[-0.172E-03,-0.170E-03]  d Ewald  =-0.1711178E-03-0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003615    0.001614
  FORCE total and by dimension    0.027959    0.003077
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 2.040 BETA=-1.045
    WAVPRE:  cpu time      0.4360: real time      0.4844
    FEWALD:  cpu time      0.0066: real time      0.0066

 real space projection operators:
  total allocation   :     135685.86 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6541: real time      0.6593
     LOOP+:  cpu time     46.6942: real time     47.1323


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0170: real time      1.0220
     EDDAV:  cpu time      9.1658: real time      9.2422
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time     10.4819: real time     10.5659

 eigenvalue-minimisations  :  6564
 total energy-change (2. order) : 0.8336649E+00  (-0.5434422E+01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6439327 magnetization      -0.0022364

  free energy =  -0.182253405959E+04  energy without entropy=  -0.182253405959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6504: real time      0.6559
  RMM-DIIS:  cpu time      3.3689: real time      3.3976
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4678: real time      5.5104

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.6007352E+00  (-0.6008463E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6588133 magnetization      -0.0041788

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4789
  0.4789

  free energy =  -0.182313479475E+04  energy without entropy=  -0.182313479475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0137: real time      1.0185
    EDDIAG:  cpu time      0.6414: real time      0.6470
  RMM-DIIS:  cpu time      3.7711: real time      3.8116
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8590: real time      5.9132

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) :-0.2127227E+00  (-0.2042052E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689027 magnetization      -0.0037449

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4933
  0.4933  0.4933

  free energy =  -0.182334751743E+04  energy without entropy=  -0.182334751743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1468
    SETDIJ:  cpu time      1.0129: real time      1.0181
    EDDIAG:  cpu time      0.6441: real time      0.6495
  RMM-DIIS:  cpu time      3.4745: real time      3.5055
    ORTHCH:  cpu time      0.1359: real time      0.1370
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5607: real time      5.6061

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1624367E-01  (-0.1561941E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6677020 magnetization      -0.0019058

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5509
  0.6168  0.6168  0.4190

  free energy =  -0.182336376110E+04  energy without entropy=  -0.182336376110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6425: real time      0.6482
  RMM-DIIS:  cpu time      3.6168: real time      3.6489
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7049: real time      5.7511

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.3534010E-02  (-0.3442822E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691048 magnetization      -0.0012924

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.8360  0.8360  0.4538  0.4538

  free energy =  -0.182336729511E+04  energy without entropy=  -0.182336729511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1721: real time      0.1734
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6397: real time      0.6454
  RMM-DIIS:  cpu time      2.9394: real time      2.9647
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0493: real time      5.0884

 eigenvalue-minimisations  :  2962
 total energy-change (2. order) :-0.4052751E-03  (-0.3727240E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697543 magnetization      -0.0007739

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7463
  1.0738  1.0738  0.5720  0.5720  0.4398

  free energy =  -0.182336770038E+04  energy without entropy=  -0.182336770038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1521
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      2.6549: real time      2.6778
    ORTHCH:  cpu time      0.2154: real time      0.2168
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6723: real time      4.7086

 eigenvalue-minimisations  :  2609
 total energy-change (2. order) :-0.1098141E-03  (-0.1001684E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697543 magnetization      -0.0007739

  free energy =  -0.182336781020E+04  energy without entropy=  -0.182336781020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7119: real time      1.7260
    FORCOR:  cpu time      1.1905: real time      1.1967
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781020 eV

  energy  without entropy=    -1823.36781020  energy(sigma->0) =    -1823.36781020
 
 d Force =-0.3300885E-06[-0.457E-06,-0.203E-06]  d Energy =-0.8586110E-05 0.826E-05
 d Force =-0.1266298E-03[-0.128E-03,-0.126E-03]  d Ewald  =-0.1266303E-03 0.517E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003543    0.001570
  FORCE total and by dimension    0.027186    0.003022
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.849 BETA=-0.852
    WAVPRE:  cpu time      0.4398: real time      0.4828
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135685.42 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6369: real time      0.6419
     LOOP+:  cpu time     48.2883: real time     48.7240


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1505
    SETDIJ:  cpu time      1.0584: real time      1.0639
     EDDAV:  cpu time      9.4057: real time      9.4826
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     10.7625: real time     10.8475

 eigenvalue-minimisations  :  6690
 total energy-change (2. order) : 0.3422272E+00  (-0.6404383E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6554159 magnetization      -0.0232241

  free energy =  -0.182302547321E+04  energy without entropy=  -0.182302547321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1744: real time      0.1885
    SETDIJ:  cpu time      1.0227: real time      1.0277
    EDDIAG:  cpu time      0.6452: real time      0.6507
  RMM-DIIS:  cpu time      3.3972: real time      3.4264
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5245: real time      5.5804

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.2681111E+00  (-0.2682467E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6582722 magnetization      -0.0168532

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  0.5262

  free energy =  -0.182329358436E+04  energy without entropy=  -0.182329358436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      3.7284: real time      3.7616
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8157: real time      5.8623

 eigenvalue-minimisations  :  3851
 total energy-change (2. order) :-0.6577817E-01  (-0.6034597E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6629483 magnetization      -0.0073018

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5299
  0.5299  0.5299

  free energy =  -0.182335936253E+04  energy without entropy=  -0.182335936253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6975: real time      0.7031
  RMM-DIIS:  cpu time      3.5359: real time      3.5675
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6772: real time      5.7226

 eigenvalue-minimisations  :  3636
 total energy-change (2. order) :-0.6860955E-02  (-0.6092487E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6658617 magnetization      -0.0043045

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  0.7130  0.7130  0.4658

  free energy =  -0.182336622348E+04  energy without entropy=  -0.182336622348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6493: real time      0.6552
  RMM-DIIS:  cpu time      3.4710: real time      3.5031
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5643: real time      5.6104

 eigenvalue-minimisations  :  3564
 total energy-change (2. order) :-0.1304029E-02  (-0.1236345E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6686552 magnetization      -0.0024262

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7387
  0.9603  0.9603  0.5172  0.5172

  free energy =  -0.182336752751E+04  energy without entropy=  -0.182336752751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0117: real time      1.0166
    EDDIAG:  cpu time      0.6340: real time      0.6397
  RMM-DIIS:  cpu time      2.7605: real time      2.7848
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1471
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.8385: real time      4.8768

 eigenvalue-minimisations  :  2725
 total energy-change (2. order) :-0.2431510E-03  (-0.2197061E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695610 magnetization      -0.0016509

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8451
  1.2120  1.2120  0.6559  0.6559  0.4897

  free energy =  -0.182336777066E+04  energy without entropy=  -0.182336777066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6385: real time      0.6440
  RMM-DIIS:  cpu time      2.5152: real time      2.5369
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4504: real time      4.4849

 eigenvalue-minimisations  :  2438
 total energy-change (2. order) :-0.5901302E-04  (-0.5344236E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695610 magnetization      -0.0016509

  free energy =  -0.182336782967E+04  energy without entropy=  -0.182336782967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7101: real time      1.7232
    FORCOR:  cpu time      1.1901: real time      1.1960
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782967 eV

  energy  without entropy=    -1823.36782967  energy(sigma->0) =    -1823.36782967
 
 d Force =-0.3905197E-06[-0.524E-06,-0.257E-06]  d Energy = 0.1947620E-04-0.199E-04
 d Force =-0.8067125E-04[-0.815E-04,-0.798E-04]  d Ewald  =-0.8067059E-04-0.662E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003470    0.001546
  FORCE total and by dimension    0.026781    0.002967
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.870 BETA=-0.874
    WAVPRE:  cpu time      0.5493: real time      0.5970
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135684.86 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6290: real time      0.6340
     LOOP+:  cpu time     48.2246: real time     48.6679


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2484: real time      0.2504
    SETDIJ:  cpu time      1.0174: real time      1.0225
     EDDAV:  cpu time      7.5518: real time      7.6147
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.9668: real time      9.0377

 eigenvalue-minimisations  :  4962
 total energy-change (2. order) : 0.1117671E+00  (-0.4470050E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6619874 magnetization      -0.0168880

  free energy =  -0.182325600351E+04  energy without entropy=  -0.182325600351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1759: real time      0.1774
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6614: real time      0.6670
  RMM-DIIS:  cpu time      3.4594: real time      3.4928
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5955: real time      5.6432

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.8981342E-01  (-0.8984920E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6658314 magnetization      -0.0066976

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5338
  0.5338

  free energy =  -0.182334581694E+04  energy without entropy=  -0.182334581694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6411: real time      0.6465
  RMM-DIIS:  cpu time      3.6487: real time      3.6819
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7345: real time      5.7813

 eigenvalue-minimisations  :  3767
 total energy-change (2. order) :-0.1948552E-01  (-0.1750106E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6678560 magnetization      -0.0019671

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5203
  0.5203  0.5203

  free energy =  -0.182336530246E+04  energy without entropy=  -0.182336530246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1445: real time      0.1458
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6379: real time      0.6436
  RMM-DIIS:  cpu time      3.3027: real time      3.3327
    ORTHCH:  cpu time      0.1432: real time      0.1445
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3897: real time      5.4340

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.2109542E-02  (-0.1792424E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691123 magnetization      -0.0010450

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6918  0.6918  0.4642

  free energy =  -0.182336741200E+04  energy without entropy=  -0.182336741200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1598: real time      0.1639
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6385: real time      0.6444
  RMM-DIIS:  cpu time      2.8038: real time      2.8286
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9016: real time      4.9437

 eigenvalue-minimisations  :  2809
 total energy-change (2. order) :-0.3478978E-03  (-0.3232300E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700918 magnetization      -0.0006087

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.9565  0.9565  0.5232  0.5232

  free energy =  -0.182336775990E+04  energy without entropy=  -0.182336775990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      2.4048: real time      2.4252
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3437: real time      4.3769

 eigenvalue-minimisations  :  2333
 total energy-change (2. order) :-0.6923798E-04  (-0.6354328E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700918 magnetization      -0.0006087

  free energy =  -0.182336782914E+04  energy without entropy=  -0.182336782914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1736: real time      0.1746
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      1.7560: real time      1.7694
    FORCOR:  cpu time      1.1919: real time      1.1984
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782914 eV

  energy  without entropy=    -1823.36782914  energy(sigma->0) =    -1823.36782914
 
 d Force =-0.4425289E-06[-0.551E-06,-0.334E-06]  d Energy =-0.5357506E-06 0.932E-07
 d Force =-0.3406895E-04[-0.349E-04,-0.332E-04]  d Ewald  =-0.3406921E-04 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2118


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003440    0.001544
  FORCE total and by dimension    0.026737    0.003014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0007: real time      0.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.18E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.950
    WAVPRE:  cpu time      0.4460: real time      0.5049
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.42 KBytes
  max/ min on nodes  :       7004.61       4276.17

    ORTHCH:  cpu time      0.6384: real time      0.6437
     LOOP+:  cpu time     40.5109: real time     40.8997


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0365: real time      1.0473
     EDDAV:  cpu time      7.1178: real time      7.1891
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4512: real time      8.5359

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.4611901E-01  (-0.2122152E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6729949 magnetization      -0.0010784

  free energy =  -0.182332164089E+04  energy without entropy=  -0.182332164089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0149: real time      1.0199
    EDDIAG:  cpu time      0.6442: real time      0.6498
  RMM-DIIS:  cpu time      3.4197: real time      3.4483
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5129: real time      5.5551

 eigenvalue-minimisations  :  3436
 total energy-change (2. order) :-0.3749356E-01  (-0.3751300E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689771 magnetization      -0.0019217

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5272
  0.5272

  free energy =  -0.182335913445E+04  energy without entropy=  -0.182335913445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6370: real time      0.6424
  RMM-DIIS:  cpu time      3.4975: real time      3.5276
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5789: real time      5.6226

 eigenvalue-minimisations  :  3581
 total energy-change (2. order) :-0.7502162E-02  (-0.7082691E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6678783 magnetization      -0.0012674

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5293
  0.5293  0.5293

  free energy =  -0.182336663661E+04  energy without entropy=  -0.182336663661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6362: real time      0.6417
  RMM-DIIS:  cpu time      3.1342: real time      3.1613
    ORTHCH:  cpu time      0.1715: real time      0.1875
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1692: real time      0.1702
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      5.2763: real time      5.3321

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) :-0.1031289E-02  (-0.9891485E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6685599 magnetization      -0.0008219

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6082
  0.6781  0.6781  0.4685

  free energy =  -0.182336766790E+04  energy without entropy=  -0.182336766790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6386: real time      0.6440
  RMM-DIIS:  cpu time      2.6007: real time      2.6228
    ORTHCH:  cpu time      0.1362: real time      0.1372
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.5358: real time      4.5706

 eigenvalue-minimisations  :  2527
 total energy-change (2. order) :-0.1504075E-03  (-0.1499812E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6685599 magnetization      -0.0008219

  free energy =  -0.182336781830E+04  energy without entropy=  -0.182336781830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1443: real time      0.1457
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7820: real time      1.7952
    FORCOR:  cpu time      1.1903: real time      1.1963
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781830 eV

  energy  without entropy=    -1823.36781830  energy(sigma->0) =    -1823.36781830
 
 d Force =-0.4895258E-06[-0.619E-06,-0.360E-06]  d Energy =-0.1083298E-04 0.103E-04
 d Force = 0.1162313E-04[ 0.108E-04, 0.124E-04]  d Ewald  = 0.1162312E-04 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003349    0.001546
  FORCE total and by dimension    0.026778    0.002970
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.974
    WAVPRE:  cpu time     12.5678: real time     13.0100
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135683.80 KBytes
  max/ min on nodes  :       7004.42       4276.05

    ORTHCH:  cpu time      0.6255: real time      0.6305
     LOOP+:  cpu time     47.0695: real time     47.8186


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0177: real time      1.0228
     EDDAV:  cpu time      8.8191: real time      8.8964
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time     10.1349: real time     10.2198

 eigenvalue-minimisations  :  6138
 total energy-change (2. order) : 0.3178991E+00  (-0.1052850E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699955 magnetization      -0.0034971

  free energy =  -0.182304976883E+04  energy without entropy=  -0.182304976883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1497
    SETDIJ:  cpu time      1.0125: real time      1.0177
    EDDIAG:  cpu time      0.6490: real time      0.6545
  RMM-DIIS:  cpu time      3.3530: real time      3.3899
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4482: real time      5.4988

 eigenvalue-minimisations  :  3438
 total energy-change (2. order) :-0.2568829E+00  (-0.2569681E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6655870 magnetization       0.0024773

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4912
  0.4912

  free energy =  -0.182330665174E+04  energy without entropy=  -0.182330665174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6413: real time      0.6469
  RMM-DIIS:  cpu time      3.6090: real time      3.6480
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6950: real time      5.7479

 eigenvalue-minimisations  :  3695
 total energy-change (2. order) :-0.5441409E-01  (-0.4692220E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6631348 magnetization       0.0024711

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5359
  0.5359  0.5359

  free energy =  -0.182336106583E+04  energy without entropy=  -0.182336106583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6385: real time      0.6442
  RMM-DIIS:  cpu time      3.5121: real time      3.5420
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5962: real time      5.6400

 eigenvalue-minimisations  :  3556
 total energy-change (2. order) :-0.5733434E-02  (-0.5222590E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6653991 magnetization       0.0018979

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5733
  0.6428  0.6428  0.4343

  free energy =  -0.182336679926E+04  energy without entropy=  -0.182336679926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6384: real time      0.6439
  RMM-DIIS:  cpu time      3.1561: real time      3.1829
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2394: real time      5.2799

 eigenvalue-minimisations  :  3164
 total energy-change (2. order) :-0.8763886E-03  (-0.8549845E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6672634 magnetization       0.0013621

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.8580  0.8580  0.4826  0.4826

  free energy =  -0.182336767565E+04  energy without entropy=  -0.182336767565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6450: real time      0.6508
  RMM-DIIS:  cpu time      2.6026: real time      2.6246
    ORTHCH:  cpu time      0.1936: real time      0.1950
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.6012: real time      4.6367

 eigenvalue-minimisations  :  2549
 total energy-change (2. order) :-0.1341275E-03  (-0.1283017E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6672634 magnetization       0.0013621

  free energy =  -0.182336780978E+04  energy without entropy=  -0.182336780978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.385   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.506  56.092 968.245



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time      0.1503: real time      0.1512
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7069: real time      1.7197
    FORCOR:  cpu time      1.1916: real time      1.1978
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780978 eV

  energy  without entropy=    -1823.36780978  energy(sigma->0) =    -1823.36780978
 
 d Force =-0.5351724E-06[-0.646E-06,-0.425E-06]  d Energy =-0.8526695E-05 0.799E-05
 d Force = 0.5821901E-04[ 0.575E-04, 0.590E-04]  d Ewald  = 0.5821884E-04 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003368    0.001562
  FORCE total and by dimension    0.027055    0.003040
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
    WAVPRE:  cpu time      0.4382: real time      0.4877
    FEWALD:  cpu time      0.0070: real time      0.0073

 real space projection operators:
  total allocation   :     135683.61 KBytes
  max/ min on nodes  :       7004.36       4276.05

    ORTHCH:  cpu time      0.6326: real time      0.6376
     LOOP+:  cpu time     42.2066: real time     42.6070


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1489
    SETDIJ:  cpu time      1.0136: real time      1.0216
     EDDAV:  cpu time      6.0429: real time      6.0989
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.3550: real time      7.4218

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.3892405E-01  (-0.3333691E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6739687 magnetization       0.0052328

  free energy =  -0.182332875160E+04  energy without entropy=  -0.182332875160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1739: real time      0.1752
    SETDIJ:  cpu time      1.0146: real time      1.0198
    EDDIAG:  cpu time      0.6442: real time      0.6497
  RMM-DIIS:  cpu time      3.3589: real time      3.3873
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4754: real time      5.5177

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.2989366E-01  (-0.2988659E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694035 magnetization       0.0053319

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468

  free energy =  -0.182335864526E+04  energy without entropy=  -0.182335864526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6417: real time      0.6472
  RMM-DIIS:  cpu time      3.5475: real time      3.5810
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6344: real time      5.6816

 eigenvalue-minimisations  :  3657
 total energy-change (2. order) :-0.8164485E-02  (-0.7858473E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6675950 magnetization       0.0026039

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  0.6119  0.6119

  free energy =  -0.182336680974E+04  energy without entropy=  -0.182336680974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1551: real time      0.1599
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6355: real time      0.6411
  RMM-DIIS:  cpu time      3.0642: real time      3.0897
    ORTHCH:  cpu time      0.1392: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1548: real time      5.1981

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.8541189E-03  (-0.8175279E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691997 magnetization       0.0016196

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8777
  1.0172  1.0172  0.5987

  free energy =  -0.182336766386E+04  energy without entropy=  -0.182336766386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1823: real time      0.1839
    SETDIJ:  cpu time      1.0144: real time      1.0192
    EDDIAG:  cpu time      0.6377: real time      0.6434
  RMM-DIIS:  cpu time      2.5910: real time      2.6127
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5644: real time      4.5993

 eigenvalue-minimisations  :  2581
 total energy-change (2. order) :-0.1420178E-03  (-0.1441994E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691997 magnetization       0.0016196

  free energy =  -0.182336780588E+04  energy without entropy=  -0.182336780588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001   0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      1.7132: real time      1.7270
    FORCOR:  cpu time      1.2047: real time      1.2109
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780588 eV

  energy  without entropy=    -1823.36780588  energy(sigma->0) =    -1823.36780588
 
 d Force =-0.5823241E-06[-0.727E-06,-0.438E-06]  d Energy =-0.3899586E-05 0.332E-05
 d Force = 0.1060270E-03[ 0.105E-03, 0.107E-03]  d Ewald  = 0.1060270E-03-0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003299    0.001541
  FORCE total and by dimension    0.026697    0.003010
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.921 BETA=-0.926
    WAVPRE:  cpu time      0.4374: real time      0.4878
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135682.98 KBytes
  max/ min on nodes  :       7004.36       4275.92

    ORTHCH:  cpu time      0.6271: real time      0.6321
     LOOP+:  cpu time     33.6782: real time     34.0066


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0152: real time      1.0203
     EDDAV:  cpu time      7.4349: real time      7.5028
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1468: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.7494: real time      8.8251

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.1198653E+00  (-0.2760214E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6675286 magnetization      -0.0134901

  free energy =  -0.182324779851E+04  energy without entropy=  -0.182324779851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0130: real time      1.0183
    EDDIAG:  cpu time      0.6486: real time      0.6540
  RMM-DIIS:  cpu time      3.3726: real time      3.4019
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4680: real time      5.5111

 eigenvalue-minimisations  :  3468
 total energy-change (2. order) :-0.9878609E-01  (-0.9884106E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6686441 magnetization      -0.0034503

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.5491

  free energy =  -0.182334658460E+04  energy without entropy=  -0.182334658460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      3.7290: real time      4.7058
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8118: real time      6.8022

 eigenvalue-minimisations  :  3708
 total energy-change (2. order) :-0.1836006E-01  (-0.1607201E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6690927 magnetization      -0.0000416

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216  0.6216

  free energy =  -0.182336494466E+04  energy without entropy=  -0.182336494466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6422: real time      0.6477
  RMM-DIIS:  cpu time      3.1385: real time      3.1680
    ORTHCH:  cpu time      0.1369: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.6068
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2255: real time      5.8755

 eigenvalue-minimisations  :  3167
 total energy-change (2. order) :-0.2445698E-02  (-0.2222216E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699240 magnetization       0.0002300

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7223
  0.8197  0.8197  0.5274

  free energy =  -0.182336739035E+04  energy without entropy=  -0.182336739035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0119: real time      1.0169
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      2.7637: real time      2.7872
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.8528: real time      4.8900

 eigenvalue-minimisations  :  2710
 total energy-change (2. order) :-0.3654985E-03  (-0.3505346E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708065 magnetization       0.0002198

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8496
  1.1129  1.1129  0.5863  0.5863

  free energy =  -0.182336775585E+04  energy without entropy=  -0.182336775585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0341: real time      1.0454
    EDDIAG:  cpu time      0.6413: real time      0.6466
  RMM-DIIS:  cpu time      2.3835: real time      2.4044
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3422: real time      4.3820

 eigenvalue-minimisations  :  2291
 total energy-change (2. order) :-0.7087627E-04  (-0.6613368E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708065 magnetization       0.0002198

  free energy =  -0.182336782673E+04  energy without entropy=  -0.182336782673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7402: real time      1.7535
    FORCOR:  cpu time      1.1906: real time      1.1972
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782673 eV

  energy  without entropy=    -1823.36782673  energy(sigma->0) =    -1823.36782673
 
 d Force =-0.6301461E-06[-0.728E-06,-0.532E-06]  d Energy = 0.2085051E-04-0.215E-04
 d Force = 0.1504542E-03[ 0.150E-03, 0.151E-03]  d Ewald  = 0.1504548E-03-0.604E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003173    0.001550
  FORCE total and by dimension    0.026839    0.002894
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.980
    WAVPRE:  cpu time      0.4351: real time      0.4902
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135682.17 KBytes
  max/ min on nodes  :       7004.23       4275.80

    ORTHCH:  cpu time      0.6259: real time      0.6310
     LOOP+:  cpu time     39.9791: real time     41.9148


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1472
    SETDIJ:  cpu time      1.0149: real time      1.0198
     EDDAV:  cpu time      5.5583: real time      5.6047
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.8688: real time      6.9228

 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.1671462E-01  (-0.9980609E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707465 magnetization       0.0002348

  free energy =  -0.182335104123E+04  energy without entropy=  -0.182335104123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1532
    SETDIJ:  cpu time      1.0205: real time      1.0267
    EDDIAG:  cpu time      0.7769: real time      0.7829
  RMM-DIIS:  cpu time      3.2742: real time      3.3020
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5042: real time      5.5534

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.1302390E-01  (-0.1302022E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696084 magnetization      -0.0003153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5632
  0.5632

  free energy =  -0.182336406513E+04  energy without entropy=  -0.182336406513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      3.5190: real time      3.5528
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6018: real time      5.6492

 eigenvalue-minimisations  :  3557
 total energy-change (2. order) :-0.3404547E-02  (-0.3206468E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6687500 magnetization      -0.0000219

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5359
  0.5359  0.5359

  free energy =  -0.182336746968E+04  energy without entropy=  -0.182336746968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6351: real time      0.6406
  RMM-DIIS:  cpu time      2.8093: real time      2.8376
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8919: real time      4.9338

 eigenvalue-minimisations  :  2722
 total energy-change (2. order) :-0.2975175E-03  (-0.2676314E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696025 magnetization      -0.0001066

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7005
  0.7894  0.7894  0.5227

  free energy =  -0.182336776719E+04  energy without entropy=  -0.182336776719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0119: real time      1.0168
    EDDIAG:  cpu time      0.6394: real time      0.6448
  RMM-DIIS:  cpu time      2.6208: real time      2.6422
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5575: real time      4.5918

 eigenvalue-minimisations  :  2383
 total energy-change (2. order) :-0.6354588E-04  (-0.6262532E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696025 magnetization      -0.0001066

  free energy =  -0.182336783074E+04  energy without entropy=  -0.182336783074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000  -0.000
  268       -0.000   0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7042: real time      1.7175
    FORCOR:  cpu time      1.1918: real time      1.1980
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783074 eV

  energy  without entropy=    -1823.36783074  energy(sigma->0) =    -1823.36783074
 
 d Force =-0.6460784E-06[-0.760E-06,-0.532E-06]  d Energy = 0.4010733E-05-0.466E-05
 d Force = 0.1940543E-03[ 0.193E-03, 0.195E-03]  d Ewald  = 0.1940539E-03 0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003084    0.001547
  FORCE total and by dimension    0.026798    0.002932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.976
    WAVPRE:  cpu time      0.4427: real time      0.5034
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135681.67 KBytes
  max/ min on nodes  :       7004.23       4275.55

    ORTHCH:  cpu time      0.6260: real time      0.6310
     LOOP+:  cpu time     32.9016: real time     33.2327


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1499
    SETDIJ:  cpu time      1.0157: real time      1.0208
     EDDAV:  cpu time      5.7070: real time      5.7548
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      7.0228: real time      7.0783

 eigenvalue-minimisations  :  3492
 total energy-change (2. order) : 0.2710451E-01  (-0.6870563E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711849 magnetization      -0.0035845

  free energy =  -0.182334066268E+04  energy without entropy=  -0.182334066268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1477
    SETDIJ:  cpu time      1.0122: real time      1.0170
    EDDIAG:  cpu time      0.6538: real time      0.6593
  RMM-DIIS:  cpu time      3.1656: real time      3.2035
    ORTHCH:  cpu time      0.1384: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2648: real time      5.3164

 eigenvalue-minimisations  :  3196
 total energy-change (2. order) :-0.2115724E-01  (-0.2116119E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706357 magnetization      -0.0021264

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5039
  0.5039

  free energy =  -0.182336181992E+04  energy without entropy=  -0.182336181992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      3.3428: real time      3.3774
    ORTHCH:  cpu time      0.1400: real time      0.1413
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4313: real time      5.4797

 eigenvalue-minimisations  :  3389
 total energy-change (2. order) :-0.5354477E-02  (-0.5070975E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698935 magnetization      -0.0008437

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  0.5262  0.5262

  free energy =  -0.182336717440E+04  energy without entropy=  -0.182336717440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0117: real time      1.0167
    EDDIAG:  cpu time      0.6420: real time      0.6481
  RMM-DIIS:  cpu time      2.8996: real time      2.9241
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9875: real time      5.0263

 eigenvalue-minimisations  :  2807
 total energy-change (2. order) :-0.5565524E-03  (-0.5104553E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704902 magnetization      -0.0004984

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6118
  0.6860  0.6860  0.4634

  free energy =  -0.182336773095E+04  energy without entropy=  -0.182336773095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1719: real time      0.1732
    SETDIJ:  cpu time      1.0119: real time      1.0171
    EDDIAG:  cpu time      0.6374: real time      0.6428
  RMM-DIIS:  cpu time      2.4173: real time      2.4382
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3756: real time      4.4094

 eigenvalue-minimisations  :  2254
 total energy-change (2. order) :-0.9401316E-04  (-0.9062477E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704902 magnetization      -0.0004984

  free energy =  -0.182336782497E+04  energy without entropy=  -0.182336782497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1429
    FORLOC:  cpu time      0.0505: real time      0.0508
    FORNL :  cpu time      1.7056: real time      1.7185
    FORCOR:  cpu time      1.1893: real time      1.1962
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782497 eV

  energy  without entropy=    -1823.36782497  energy(sigma->0) =    -1823.36782497
 
 d Force =-0.6761236E-06[-0.788E-06,-0.564E-06]  d Energy =-0.5773611E-05 0.510E-05
 d Force = 0.2350053E-03[ 0.234E-03, 0.236E-03]  d Ewald  = 0.2350055E-03-0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2112


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002995    0.001555
  FORCE total and by dimension    0.026937    0.002932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
    WAVPRE:  cpu time      0.4373: real time      0.4929
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135681.17 KBytes
  max/ min on nodes  :       7004.23       4275.48

    ORTHCH:  cpu time      0.6266: real time      0.6316
     LOOP+:  cpu time     32.5520: real time     32.9246


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1516
    SETDIJ:  cpu time      1.0152: real time      1.0203
     EDDAV:  cpu time      5.2228: real time      5.2659
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1468: real time      0.1478
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.5393: real time      6.5900

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.6626873E-02  (-0.1946738E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6726485 magnetization       0.0008322

  free energy =  -0.182336110408E+04  energy without entropy=  -0.182336110408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1546
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6441: real time      0.6500
  RMM-DIIS:  cpu time      3.1780: real time      3.2050
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1490: real time      0.1501
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2731: real time      5.3190

 eigenvalue-minimisations  :  3209
 total energy-change (2. order) :-0.5099748E-02  (-0.5099145E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712459 magnetization       0.0008181

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5969
  0.5969

  free energy =  -0.182336620383E+04  energy without entropy=  -0.182336620383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      3.3275: real time      3.3957
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4107: real time      5.4927

 eigenvalue-minimisations  :  3406
 total energy-change (2. order) :-0.1497957E-02  (-0.1447649E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702972 magnetization       0.0002673

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5779
  0.5779  0.5779

  free energy =  -0.182336770179E+04  energy without entropy=  -0.182336770179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6355: real time      0.6409
  RMM-DIIS:  cpu time      2.5630: real time      2.5854
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4961: real time      4.5312

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.1110474E-03  (-0.1026805E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702972 magnetization       0.0002673

  free energy =  -0.182336781283E+04  energy without entropy=  -0.182336781283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1442
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7066: real time      1.7205
    FORCOR:  cpu time      1.3993: real time      1.4064
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781283 eV

  energy  without entropy=    -1823.36781283  energy(sigma->0) =    -1823.36781283
 
 d Force =-0.6956832E-06[-0.802E-06,-0.590E-06]  d Energy =-0.1213304E-04 0.114E-04
 d Force = 0.2745154E-03[ 0.274E-03, 0.275E-03]  d Ewald  = 0.2745153E-03 0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2093: real time      1.2161


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002950    0.001562
  FORCE total and by dimension    0.027060    0.002925
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.976
    WAVPRE:  cpu time      0.4440: real time      0.4962
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135680.55 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6271: real time      0.6323
     LOOP+:  cpu time     27.4151: real time     27.7334


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1478
    SETDIJ:  cpu time      1.0158: real time      1.0209
     EDDAV:  cpu time      6.6043: real time      6.6581
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.9160: real time      7.9774

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.3675640E-01  (-0.1278661E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698857 magnetization      -0.0023659

  free energy =  -0.182333094539E+04  energy without entropy=  -0.182333094539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6578: real time      0.6633
  RMM-DIIS:  cpu time      3.3396: real time      3.3712
    ORTHCH:  cpu time      0.1381: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4446: real time      5.4904

 eigenvalue-minimisations  :  3341
 total energy-change (2. order) :-0.2973783E-01  (-0.2974186E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702006 magnetization      -0.0000157

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5130
  0.5130

  free energy =  -0.182336068322E+04  energy without entropy=  -0.182336068322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1484
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6374: real time      0.6433
  RMM-DIIS:  cpu time      3.4594: real time      3.5230
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5416: real time      5.6193

 eigenvalue-minimisations  :  3554
 total energy-change (2. order) :-0.6155297E-02  (-0.5734889E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699548 magnetization       0.0004918

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5510
  0.5510  0.5510

  free energy =  -0.182336683852E+04  energy without entropy=  -0.182336683852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6347: real time      0.6403
  RMM-DIIS:  cpu time      2.9525: real time      2.9773
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0006: real time      0.0130
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0320: real time      5.0831

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.8551547E-03  (-0.8075725E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704568 magnetization       0.0003372

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.7054  0.7054  0.4695

  free energy =  -0.182336769367E+04  energy without entropy=  -0.182336769367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1761: real time      0.1774
    SETDIJ:  cpu time      1.0118: real time      1.0168
    EDDIAG:  cpu time      0.6354: real time      0.6410
  RMM-DIIS:  cpu time      2.4704: real time      2.4909
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4315: real time      4.4650

 eigenvalue-minimisations  :  2342
 total energy-change (2. order) :-0.1172492E-03  (-0.1134948E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704568 magnetization       0.0003372

  free energy =  -0.182336781092E+04  energy without entropy=  -0.182336781092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      1.7085: real time      1.7249
    FORCOR:  cpu time      1.1922: real time      1.1980
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0031: real time      0.0032
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781092 eV

  energy  without entropy=    -1823.36781092  energy(sigma->0) =    -1823.36781092
 
 d Force =-0.7390103E-06[-0.875E-06,-0.603E-06]  d Energy =-0.1909721E-05 0.117E-05
 d Force = 0.3102776E-03[ 0.310E-03, 0.311E-03]  d Ewald  = 0.3102774E-03 0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003085    0.001570
  FORCE total and by dimension    0.027193    0.003073
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
    WAVPRE:  cpu time      0.4336: real time      0.4918
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135680.23 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6809: real time      0.6861
     LOOP+:  cpu time     33.8911: real time     34.2711


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1478
    SETDIJ:  cpu time      1.0249: real time      1.0300
     EDDAV:  cpu time      5.1316: real time      5.1738
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1731: real time      0.1741
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4801: real time      6.5301

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.6867956E-02  (-0.2005362E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721045 magnetization       0.0003636

  free energy =  -0.182336082572E+04  energy without entropy=  -0.182336082572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1837: real time      0.1924
    SETDIJ:  cpu time      1.0144: real time      1.0196
    EDDIAG:  cpu time      0.6493: real time      0.6547
  RMM-DIIS:  cpu time      3.1076: real time      3.1342
    ORTHCH:  cpu time      0.1360: real time      0.1370
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1493: real time      0.1504
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2442: real time      5.2923

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.5105747E-02  (-0.5103184E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710512 magnetization       0.0002560

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158

  free energy =  -0.182336593146E+04  energy without entropy=  -0.182336593146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      0.9898: real time      1.0204
    EDDIAG:  cpu time      0.6405: real time      0.6461
  RMM-DIIS:  cpu time      3.4004: real time      3.4297
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1639: real time      0.1650
    MIXING:  cpu time      0.0295: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time      5.5095: real time      5.5784

 eigenvalue-minimisations  :  3419
 total energy-change (2. order) :-0.1726386E-02  (-0.1678090E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702147 magnetization      -0.0000016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6132
  0.6132  0.6132

  free energy =  -0.182336765785E+04  energy without entropy=  -0.182336765785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1615: real time      0.1628
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6397: real time      0.6450
  RMM-DIIS:  cpu time      2.5634: real time      2.5854
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5150: real time      4.5497

 eigenvalue-minimisations  :  2453
 total energy-change (2. order) :-0.1429351E-03  (-0.1348272E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702147 magnetization      -0.0000016

  free energy =  -0.182336780079E+04  energy without entropy=  -0.182336780079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1437: real time      0.1449
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7042: real time      1.7186
    FORCOR:  cpu time      1.1905: real time      1.1968
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780079 eV

  energy  without entropy=    -1823.36780079  energy(sigma->0) =    -1823.36780079
 
 d Force =-0.7580496E-06[-0.840E-06,-0.676E-06]  d Energy =-0.1013748E-04 0.938E-05
 d Force = 0.3418902E-03[ 0.341E-03, 0.342E-03]  d Ewald  = 0.3418902E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003282    0.001581
  FORCE total and by dimension    0.027388    0.003270
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
    WAVPRE:  cpu time      0.4383: real time      0.4992
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135680.17 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6260: real time      0.6311
     LOOP+:  cpu time     27.2212: real time     27.5314


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1470
    SETDIJ:  cpu time      1.0170: real time      1.0220
     EDDAV:  cpu time      5.4607: real time      5.5060
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1474: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7758: real time      6.8287

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) : 0.1512077E-01  (-0.5918323E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718748 magnetization      -0.0006448

  free energy =  -0.182335253708E+04  energy without entropy=  -0.182335253708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6516: real time      0.6571
  RMM-DIIS:  cpu time      3.1399: real time      3.1749
    ORTHCH:  cpu time      0.1400: real time      0.1412
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2399: real time      5.2886

 eigenvalue-minimisations  :  3206
 total energy-change (2. order) :-0.1162841E-01  (-0.1162986E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715208 magnetization      -0.0008331

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  0.5562

  free energy =  -0.182336416548E+04  energy without entropy=  -0.182336416548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6394: real time      0.6448
  RMM-DIIS:  cpu time      3.3315: real time      3.3820
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1441: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4152: real time      5.4793

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.3224281E-02  (-0.3041172E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708581 magnetization      -0.0004209

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678  0.5678

  free energy =  -0.182336738976E+04  energy without entropy=  -0.182336738976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6390: real time      0.6446
  RMM-DIIS:  cpu time      2.6751: real time      2.6978
    ORTHCH:  cpu time      0.1363: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7582: real time      4.7957

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.3506757E-03  (-0.3160393E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711730 magnetization      -0.0002762

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7932  0.7932  0.5175

  free energy =  -0.182336774044E+04  energy without entropy=  -0.182336774044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1854: real time      0.1867
    SETDIJ:  cpu time      1.0122: real time      1.0174
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      2.3943: real time      2.4147
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3697: real time      4.4033

 eigenvalue-minimisations  :  2260
 total energy-change (2. order) :-0.8309053E-04  (-0.7995700E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711730 magnetization      -0.0002762

  free energy =  -0.182336782353E+04  energy without entropy=  -0.182336782353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0501: real time      0.0504
    FORNL :  cpu time      1.7050: real time      1.7182
    FORCOR:  cpu time      1.1889: real time      1.1952
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782353 eV

  energy  without entropy=    -1823.36782353  energy(sigma->0) =    -1823.36782353
 
 d Force =-0.7816801E-06[-0.926E-06,-0.638E-06]  d Energy = 0.2274243E-04-0.235E-04
 d Force = 0.3716103E-03[ 0.371E-03, 0.372E-03]  d Ewald  = 0.3716106E-03-0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003500    0.001594
  FORCE total and by dimension    0.027602    0.003482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.966
    WAVPRE:  cpu time      0.4399: real time      0.5058
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135680.36 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6765: real time      0.6824
     LOOP+:  cpu time     32.0821: real time     32.4323


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1518
    SETDIJ:  cpu time      1.0344: real time      1.0395
     EDDAV:  cpu time      7.9803: real time      8.0657
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      9.3142: real time      9.4074

 eigenvalue-minimisations  :  5412
 total energy-change (2. order) : 0.1072163E+00  (-0.1200741E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6679444 magnetization       0.0053122

  free energy =  -0.182326052419E+04  energy without entropy=  -0.182326052419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1685
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6456: real time      0.6513
  RMM-DIIS:  cpu time      3.2726: real time      3.3028
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1478: real time      0.1490
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3680: real time      5.4323

 eigenvalue-minimisations  :  3331
 total energy-change (2. order) :-0.8701759E-01  (-0.8703977E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6671235 magnetization       0.0019818

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5021
  0.5021

  free energy =  -0.182334754178E+04  energy without entropy=  -0.182334754178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6397: real time      0.6453
  RMM-DIIS:  cpu time      3.5341: real time      3.5644
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6208: real time      5.6648

 eigenvalue-minimisations  :  3529
 total energy-change (2. order) :-0.1775745E-01  (-0.1656381E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6672890 magnetization       0.0001378

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  0.5657  0.5657

  free energy =  -0.182336529923E+04  energy without entropy=  -0.182336529923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6365: real time      0.6420
  RMM-DIIS:  cpu time      3.1878: real time      3.2158
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2704: real time      5.3120

 eigenvalue-minimisations  :  3255
 total energy-change (2. order) :-0.2196436E-02  (-0.2115379E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6685881 magnetization      -0.0001736

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6043
  0.6793  0.6793  0.4543

  free energy =  -0.182336749567E+04  energy without entropy=  -0.182336749567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      2.8331: real time      2.8569
    ORTHCH:  cpu time      0.1687: real time      0.1701
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9489: real time      4.9868

 eigenvalue-minimisations  :  2690
 total energy-change (2. order) :-0.2970679E-03  (-0.2929063E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696839 magnetization      -0.0001597

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6861
  0.8780  0.8780  0.4943  0.4943

  free energy =  -0.182336779274E+04  energy without entropy=  -0.182336779274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6370: real time      0.6427
  RMM-DIIS:  cpu time      2.2826: real time      2.3021
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2161: real time      4.2483

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.3787196E-04  (-0.3634225E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696839 magnetization      -0.0001597

  free energy =  -0.182336783061E+04  energy without entropy=  -0.182336783061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7633: real time      1.7791
    FORCOR:  cpu time      1.1909: real time      1.1968
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783061 eV

  energy  without entropy=    -1823.36783061  energy(sigma->0) =    -1823.36783061
 
 d Force =-0.8359138E-06[-0.948E-06,-0.724E-06]  d Energy = 0.7079456E-05-0.792E-05
 d Force = 0.3944871E-03[ 0.394E-03, 0.395E-03]  d Ewald  = 0.3944871E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003628    0.001610
  FORCE total and by dimension    0.027880    0.003610
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
    WAVPRE:  cpu time     12.5271: real time     12.9878
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135680.55 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6261: real time      0.6311
     LOOP+:  cpu time     52.3591: real time     53.1731


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      5.1067: real time      5.1486
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      6.4252: real time      6.4749

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.7776524E-02  (-0.1673225E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715093 magnetization       0.0000975

  free energy =  -0.182336001621E+04  energy without entropy=  -0.182336001621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1726: real time      0.1740
    SETDIJ:  cpu time      1.0130: real time      1.0186
    EDDIAG:  cpu time      0.6452: real time      0.6507
  RMM-DIIS:  cpu time      3.1380: real time      3.1652
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2555: real time      5.2973

 eigenvalue-minimisations  :  3227
 total energy-change (2. order) :-0.5744445E-02  (-0.5740735E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709404 magnetization       0.0000150

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399

  free energy =  -0.182336576066E+04  energy without entropy=  -0.182336576066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.7109: real time      0.7200
  RMM-DIIS:  cpu time      3.4075: real time      3.4370
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5631: real time      5.6100

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1905289E-02  (-0.1855575E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705558 magnetization       0.0000446

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908  0.6908

  free energy =  -0.182336766595E+04  energy without entropy=  -0.182336766595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1687
    SETDIJ:  cpu time      1.0114: real time      1.0164
    EDDIAG:  cpu time      0.6343: real time      0.6399
  RMM-DIIS:  cpu time      2.6153: real time      2.6390
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5478: real time      4.6032

 eigenvalue-minimisations  :  2525
 total energy-change (2. order) :-0.1328580E-03  (-0.1250473E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705558 magnetization       0.0000446

  free energy =  -0.182336779880E+04  energy without entropy=  -0.182336779880E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7046: real time      1.7175
    FORCOR:  cpu time      1.1939: real time      1.2002
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779880 eV

  energy  without entropy=    -1823.36779880  energy(sigma->0) =    -1823.36779880
 
 d Force =-0.8439000E-06[-0.946E-06,-0.742E-06]  d Energy =-0.3180407E-04 0.310E-04
 d Force = 0.4143828E-03[ 0.414E-03, 0.415E-03]  d Ewald  = 0.4143823E-03 0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003758    0.001610
  FORCE total and by dimension    0.027893    0.003745
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.948
    WAVPRE:  cpu time      0.4323: real time      0.4921
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135680.92 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6285: real time      0.6335
     LOOP+:  cpu time     27.2673: real time     27.5565


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1505
    SETDIJ:  cpu time      1.0152: real time      1.0206
     EDDAV:  cpu time     10.7109: real time     10.7979
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     12.0259: real time     12.1209

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.2044901E+00  (-0.2796729E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6618356 magnetization      -0.0014879

  free energy =  -0.182316317589E+04  energy without entropy=  -0.182316317589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6505: real time      0.6560
  RMM-DIIS:  cpu time      3.4298: real time      3.4673
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5268: real time      5.5781

 eigenvalue-minimisations  :  3457
 total energy-change (2. order) :-0.1711044E+00  (-0.1711840E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6656353 magnetization      -0.0000580

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4939
  0.4939

  free energy =  -0.182333428025E+04  energy without entropy=  -0.182333428025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0119: real time      1.0171
    EDDIAG:  cpu time      0.6365: real time      0.6418
  RMM-DIIS:  cpu time      3.4502: real time      3.4806
    ORTHCH:  cpu time      0.1363: real time      0.1375
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5308: real time      5.5752

 eigenvalue-minimisations  :  3561
 total energy-change (2. order) :-0.2781442E-01  (-0.2446574E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6671042 magnetization       0.0001342

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5884
  0.5884  0.5884

  free energy =  -0.182336209467E+04  energy without entropy=  -0.182336209467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0119: real time      1.0173
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      3.5226: real time      3.5524
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6077: real time      5.6516

 eigenvalue-minimisations  :  3557
 total energy-change (2. order) :-0.5002909E-02  (-0.4754072E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6686128 magnetization       0.0000525

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.7112  0.7112  0.4574

  free energy =  -0.182336709757E+04  energy without entropy=  -0.182336709757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6333: real time      0.6389
  RMM-DIIS:  cpu time      3.0428: real time      3.0680
    ORTHCH:  cpu time      0.1401: real time      0.1414
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1238: real time      5.1629

 eigenvalue-minimisations  :  3012
 total energy-change (2. order) :-0.6201734E-03  (-0.6069255E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696431 magnetization       0.0001453

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7268
  0.9476  0.9476  0.5060  0.5060

  free energy =  -0.182336771775E+04  energy without entropy=  -0.182336771775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      2.4871: real time      2.5078
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4271: real time      4.4606

 eigenvalue-minimisations  :  2391
 total energy-change (2. order) :-0.9410856E-04  (-0.9003091E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696431 magnetization       0.0001453

  free energy =  -0.182336781186E+04  energy without entropy=  -0.182336781186E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7846: real time      1.7980
    FORCOR:  cpu time      1.1906: real time      1.1967
    FORHAR:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781186 eV

  energy  without entropy=    -1823.36781186  energy(sigma->0) =    -1823.36781186
 
 d Force =-0.8956683E-06[-0.104E-05,-0.748E-06]  d Energy = 0.1305370E-04-0.139E-04
 d Force = 0.4297796E-03[ 0.429E-03, 0.430E-03]  d Ewald  = 0.4297801E-03-0.451E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2109


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003960    0.001649
  FORCE total and by dimension    0.028556    0.003943
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
    WAVPRE:  cpu time      0.4369: real time      0.4898
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135680.98 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6321
     LOOP+:  cpu time     43.7943: real time     44.2114


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1474
    SETDIJ:  cpu time      1.0144: real time      1.0195
     EDDAV:  cpu time      5.6116: real time      5.6584
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.9207: real time      6.9752

 eigenvalue-minimisations  :  3498
 total energy-change (2. order) : 0.1633956E-01  (-0.6992918E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6693910 magnetization      -0.0010433

  free energy =  -0.182335137819E+04  energy without entropy=  -0.182335137819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1865
    SETDIJ:  cpu time      1.0425: real time      1.0491
    EDDIAG:  cpu time      0.6524: real time      0.6578
  RMM-DIIS:  cpu time      3.2049: real time      3.2330
    ORTHCH:  cpu time      0.1451: real time      0.1462
       DOS:  cpu time      0.0006: real time      0.0159
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3422: real time      5.4364

 eigenvalue-minimisations  :  3303
 total energy-change (2. order) :-0.1244175E-01  (-0.1243585E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698091 magnetization      -0.0003051

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.182336381993E+04  energy without entropy=  -0.182336381993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6398: real time      0.6455
  RMM-DIIS:  cpu time      3.6098: real time      3.6403
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6931: real time      5.7377

 eigenvalue-minimisations  :  3617
 total energy-change (2. order) :-0.3574508E-02  (-0.3424168E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700503 magnetization      -0.0000584

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6927
  0.6927  0.6927

  free energy =  -0.182336739444E+04  energy without entropy=  -0.182336739444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      2.8218: real time      2.8461
    ORTHCH:  cpu time      0.1363: real time      0.1375
       DOS:  cpu time      0.0006: real time      0.0233
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9040: real time      4.9648

 eigenvalue-minimisations  :  2775
 total energy-change (2. order) :-0.3425793E-03  (-0.3170838E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710470 magnetization      -0.0000287

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9233
  1.3625  0.7636  0.6439

  free energy =  -0.182336773702E+04  energy without entropy=  -0.182336773702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0122: real time      1.0170
    EDDIAG:  cpu time      0.6393: real time      0.6448
  RMM-DIIS:  cpu time      2.4649: real time      2.4875
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.4012: real time      4.4364

 eigenvalue-minimisations  :  2326
 total energy-change (2. order) :-0.8151737E-04  (-0.7920446E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710470 magnetization      -0.0000287

  free energy =  -0.182336781854E+04  energy without entropy=  -0.182336781854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1425
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7065: real time      1.7208
    FORCOR:  cpu time      1.2016: real time      1.2075
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781854 eV

  energy  without entropy=    -1823.36781854  energy(sigma->0) =    -1823.36781854
 
 d Force =-0.9434603E-06[-0.105E-05,-0.835E-06]  d Energy = 0.6681279E-05-0.762E-05
 d Force = 0.4413217E-03[ 0.441E-03, 0.442E-03]  d Ewald  = 0.4413215E-03 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.1731: real time      1.2202


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004130    0.001650
  FORCE total and by dimension    0.028571    0.004118
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.910 BETA=-0.915
    WAVPRE:  cpu time      0.4792: real time      0.5359
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135681.23 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6265: real time      0.6316
     LOOP+:  cpu time     32.7551: real time     33.1880


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0169: real time      1.0217
     EDDAV:  cpu time      5.2805: real time      5.3235
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.5966: real time      6.6469

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.7729259E-02  (-0.1177142E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6750707 magnetization      -0.0007497

  free energy =  -0.182336000776E+04  energy without entropy=  -0.182336000776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1489
    SETDIJ:  cpu time      1.0122: real time      1.0175
    EDDIAG:  cpu time      0.6461: real time      0.6519
  RMM-DIIS:  cpu time      3.2399: real time      3.2671
    ORTHCH:  cpu time      0.1403: real time      0.1416
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3329: real time      5.3754

 eigenvalue-minimisations  :  3284
 total energy-change (2. order) :-0.5773310E-02  (-0.5780992E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721871 magnetization      -0.0005696

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623

  free energy =  -0.182336578107E+04  energy without entropy=  -0.182336578107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      3.4162: real time      3.4476
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5001: real time      5.5452

 eigenvalue-minimisations  :  3491
 total energy-change (2. order) :-0.1873948E-02  (-0.1826960E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705115 magnetization      -0.0002824

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  0.7211  0.7211

  free energy =  -0.182336765502E+04  energy without entropy=  -0.182336765502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6367: real time      0.6422
  RMM-DIIS:  cpu time      2.6539: real time      2.6768
    ORTHCH:  cpu time      0.2121: real time      0.2135
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6642: real time      4.7002

 eigenvalue-minimisations  :  2561
 total energy-change (2. order) :-0.1437269E-03  (-0.1376322E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705115 magnetization      -0.0002824

  free energy =  -0.182336779875E+04  energy without entropy=  -0.182336779875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1614: real time      0.1624
    FORLOC:  cpu time      0.0513: real time      0.0516
    FORNL :  cpu time      1.6952: real time      1.7184
    FORCOR:  cpu time      1.1911: real time      1.1973
    FORHAR:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779875 eV

  energy  without entropy=    -1823.36779875  energy(sigma->0) =    -1823.36779875
 
 d Force =-0.9646317E-06[-0.108E-05,-0.854E-06]  d Energy =-0.1979162E-04 0.188E-04
 d Force = 0.4466983E-03[ 0.446E-03, 0.447E-03]  d Ewald  = 0.4466984E-03-0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004251    0.001675
  FORCE total and by dimension    0.029014    0.004240
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.979
    WAVPRE:  cpu time      0.4363: real time      0.4977
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135681.55 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6391: real time      0.6443
     LOOP+:  cpu time     27.5916: real time     27.9081


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0188: real time      1.0282
     EDDAV:  cpu time      4.9870: real time      5.0306
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1540: real time      0.1550
    MIXING:  cpu time      0.0067: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      6.3146: real time      6.3703

 eigenvalue-minimisations  :  3018
 total energy-change (2. order) : 0.5375099E-02  (-0.1804031E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719999 magnetization      -0.0005061

  free energy =  -0.182336227992E+04  energy without entropy=  -0.182336227992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2026: real time      0.2071
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6487: real time      0.6541
  RMM-DIIS:  cpu time      3.1441: real time      3.1713
    ORTHCH:  cpu time      0.1467: real time      0.1479
       DOS:  cpu time      0.0026: real time      0.0265
    CHARGE:  cpu time      0.1634: real time      0.1644
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3243: real time      5.3924

 eigenvalue-minimisations  :  3217
 total energy-change (2. order) :-0.4042329E-02  (-0.4042289E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713855 magnetization      -0.0003545

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5846
  0.5846

  free energy =  -0.182336632225E+04  energy without entropy=  -0.182336632225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1789: real time      0.1800
    SETDIJ:  cpu time      1.0459: real time      1.0509
    EDDIAG:  cpu time      0.6357: real time      0.6415
  RMM-DIIS:  cpu time      3.3724: real time      3.4026
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5187: real time      5.5627

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.1357570E-02  (-0.1317722E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708161 magnetization      -0.0000613

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5396
  0.5396  0.5396

  free energy =  -0.182336767982E+04  energy without entropy=  -0.182336767982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.7594: real time      0.7652
  RMM-DIIS:  cpu time      2.5913: real time      2.6136
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6502: real time      4.6853

 eigenvalue-minimisations  :  2493
 total energy-change (2. order) :-0.1221018E-03  (-0.1135801E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708161 magnetization      -0.0000613

  free energy =  -0.182336780192E+04  energy without entropy=  -0.182336780192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0501: real time      0.0502
    FORNL :  cpu time      1.7339: real time      1.7476
    FORCOR:  cpu time      1.6759: real time      1.6830
    FORHAR:  cpu time      0.1408: real time      0.1414
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780192 eV

  energy  without entropy=    -1823.36780192  energy(sigma->0) =    -1823.36780192
 
 d Force =-0.9612284E-06[-0.105E-05,-0.872E-06]  d Energy = 0.3173940E-05-0.414E-05
 d Force = 0.4468480E-03[ 0.446E-03, 0.447E-03]  d Ewald  = 0.4468483E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004323    0.001689
  FORCE total and by dimension    0.029254    0.004314
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.974
    WAVPRE:  cpu time      0.4378: real time      0.4933
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6301: real time      0.6351
     LOOP+:  cpu time     27.8781: real time     28.1951


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1478
    SETDIJ:  cpu time      1.0165: real time      1.0214
     EDDAV:  cpu time      5.1041: real time      5.1490
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1477: real time      0.1487
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4187: real time      6.4711

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.6629003E-02  (-0.1313095E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719885 magnetization       0.0007578

  free energy =  -0.182336105082E+04  energy without entropy=  -0.182336105082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0139: real time      1.0187
    EDDIAG:  cpu time      0.7175: real time      0.7231
  RMM-DIIS:  cpu time      3.1534: real time      3.1811
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3182: real time      5.3594

 eigenvalue-minimisations  :  3231
 total energy-change (2. order) :-0.4932478E-02  (-0.4932569E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711635 magnetization       0.0005272

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5775
  0.5775

  free energy =  -0.182336598329E+04  energy without entropy=  -0.182336598329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.6825: real time      0.6881
  RMM-DIIS:  cpu time      3.4677: real time      3.4974
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5969: real time      5.6401

 eigenvalue-minimisations  :  3501
 total energy-change (2. order) :-0.1686296E-02  (-0.1634405E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704372 magnetization       0.0002221

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5557
  0.5557  0.5557

  free energy =  -0.182336766959E+04  energy without entropy=  -0.182336766959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0142: real time      1.0189
    EDDIAG:  cpu time      0.6402: real time      0.6455
  RMM-DIIS:  cpu time      2.6236: real time      2.6461
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5637: real time      4.5982

 eigenvalue-minimisations  :  2546
 total energy-change (2. order) :-0.1264265E-03  (-0.1179418E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704372 magnetization       0.0002221

  free energy =  -0.182336779602E+04  energy without entropy=  -0.182336779602E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1400: real time      0.1457
    FORLOC:  cpu time      0.0469: real time      0.0471
    FORNL :  cpu time      1.7057: real time      1.7184
    FORCOR:  cpu time      1.1931: real time      1.1987
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779602 eV

  energy  without entropy=    -1823.36779602  energy(sigma->0) =    -1823.36779602
 
 d Force =-0.9589464E-06[-0.107E-05,-0.846E-06]  d Energy =-0.5903785E-05 0.494E-05
 d Force = 0.4434820E-03[ 0.443E-03, 0.444E-03]  d Ewald  = 0.4434819E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004372    0.001707
  FORCE total and by dimension    0.029567    0.004368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.954
    WAVPRE:  cpu time      0.4340: real time      0.4876
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6241: real time      0.6296
     LOOP+:  cpu time     27.3643: real time     27.6491


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1482
    SETDIJ:  cpu time      1.0179: real time      1.0229
     EDDAV:  cpu time      5.5272: real time      5.5710
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1470: real time      0.1480
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.8439: real time      6.8951

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.2197188E-01  (-0.3489944E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723433 magnetization       0.0004696

  free energy =  -0.182334569771E+04  energy without entropy=  -0.182334569771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0153: real time      1.0203
    EDDIAG:  cpu time      0.6535: real time      0.6590
  RMM-DIIS:  cpu time      3.1803: real time      3.2075
    ORTHCH:  cpu time      0.1370: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2822: real time      5.3236

 eigenvalue-minimisations  :  3234
 total energy-change (2. order) :-0.1719268E-01  (-0.1719558E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711208 magnetization       0.0003316

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5225
  0.5225

  free energy =  -0.182336289039E+04  energy without entropy=  -0.182336289039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1666: real time      0.1717
    SETDIJ:  cpu time      1.0130: real time      1.0184
    EDDIAG:  cpu time      0.6398: real time      0.6451
  RMM-DIIS:  cpu time      3.4277: real time      3.4570
    ORTHCH:  cpu time      0.1393: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5345: real time      5.5817

 eigenvalue-minimisations  :  3444
 total energy-change (2. order) :-0.4319445E-02  (-0.4174594E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701889 magnetization       0.0001279

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5529
  0.5529  0.5529

  free energy =  -0.182336720984E+04  energy without entropy=  -0.182336720984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      2.9163: real time      2.9410
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1489: real time      0.1499
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0065: real time      5.0449

 eigenvalue-minimisations  :  2885
 total energy-change (2. order) :-0.5281246E-03  (-0.5075557E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707323 magnetization       0.0001125

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.7104  0.7104  0.4809

  free energy =  -0.182336773796E+04  energy without entropy=  -0.182336773796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6386: real time      0.6449
  RMM-DIIS:  cpu time      2.4099: real time      2.4301
    ORTHCH:  cpu time      0.1362: real time      0.1372
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3476: real time      4.3812

 eigenvalue-minimisations  :  2275
 total energy-change (2. order) :-0.7875884E-04  (-0.7704530E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707323 magnetization       0.0001125

  free energy =  -0.182336781672E+04  energy without entropy=  -0.182336781672E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1426
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7747: real time      1.7883
    FORCOR:  cpu time      1.1912: real time      1.1973
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781672 eV

  energy  without entropy=    -1823.36781672  energy(sigma->0) =    -1823.36781672
 
 d Force =-0.1021996E-05[-0.117E-05,-0.869E-06]  d Energy = 0.2070364E-04-0.217E-04
 d Force = 0.4353578E-03[ 0.435E-03, 0.436E-03]  d Ewald  = 0.4353576E-03 0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004456    0.001742
  FORCE total and by dimension    0.030173    0.004452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.4324: real time      0.5004
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135681.98 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6248: real time      0.6298
     LOOP+:  cpu time     32.5515: real time     32.8756


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1476
    SETDIJ:  cpu time      1.0154: real time      1.0204
     EDDAV:  cpu time      5.4087: real time      5.4921
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1493
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7212: real time      6.8132

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1208023E-01  (-0.1409250E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6722553 magnetization       0.0010861

  free energy =  -0.182335565773E+04  energy without entropy=  -0.182335565773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0078: real time      1.0179
    EDDIAG:  cpu time      0.6455: real time      0.6509
  RMM-DIIS:  cpu time      3.0070: real time      3.0321
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1486: real time      0.1497
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0980: real time      5.1421

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) :-0.9221251E-02  (-0.9220746E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711200 magnetization       0.0012116

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5499
  0.5499

  free energy =  -0.182336487898E+04  energy without entropy=  -0.182336487898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.7113: real time      0.7169
  RMM-DIIS:  cpu time      3.1360: real time      3.1634
    ORTHCH:  cpu time      0.1282: real time      0.1456
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2823: real time      5.3396

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.2669471E-02  (-0.2602997E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704140 magnetization       0.0006334

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5514
  0.5514  0.5514

  free energy =  -0.182336754845E+04  energy without entropy=  -0.182336754845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0123: real time      1.0171
    EDDIAG:  cpu time      0.6382: real time      0.6439
  RMM-DIIS:  cpu time      2.5089: real time      2.5321
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.5931: real time      4.6300

 eigenvalue-minimisations  :  2348
 total energy-change (2. order) :-0.2317844E-03  (-0.2228003E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707579 magnetization       0.0004183

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7061
  0.7951  0.7951  0.5282

  free energy =  -0.182336778024E+04  energy without entropy=  -0.182336778024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0114: real time      1.0180
    EDDIAG:  cpu time      0.6396: real time      0.6452
  RMM-DIIS:  cpu time      2.3155: real time      2.3347
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2526: real time      4.2865

 eigenvalue-minimisations  :  2050
 total energy-change (2. order) :-0.4478031E-04  (-0.4460979E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707579 magnetization       0.0004183

  free energy =  -0.182336782502E+04  energy without entropy=  -0.182336782502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7038: real time      1.7169
    FORCOR:  cpu time      1.1906: real time      1.1966
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782502 eV

  energy  without entropy=    -1823.36782502  energy(sigma->0) =    -1823.36782502
 
 d Force =-0.1080272E-05[-0.120E-05,-0.963E-06]  d Energy = 0.8295661E-05-0.938E-05
 d Force = 0.4207740E-03[ 0.420E-03, 0.421E-03]  d Ewald  = 0.4207743E-03-0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004549    0.001770
  FORCE total and by dimension    0.030652    0.004542
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.977
    WAVPRE:  cpu time      0.4313: real time      0.5026
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135682.17 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6268: real time      0.6318
     LOOP+:  cpu time     31.4138: real time     31.7930


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0154: real time      1.0206
     EDDAV:  cpu time      7.1494: real time      7.2096
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.4604: real time      8.5283

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.4581726E+00  (-0.2857919E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6646819 magnetization      -0.0068642

  free energy =  -0.182290960764E+04  energy without entropy=  -0.182290960764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1685
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6529: real time      0.6585
  RMM-DIIS:  cpu time      3.3654: real time      3.3936
    ORTHCH:  cpu time      0.1427: real time      0.1437
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4717: real time      5.5330

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) :-0.3564547E+00  (-0.3564955E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6652962 magnetization       0.0003931

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4729
  0.4729

  free energy =  -0.182326606238E+04  energy without entropy=  -0.182326606238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6402: real time      0.6457
  RMM-DIIS:  cpu time      3.6391: real time      3.6701
    ORTHCH:  cpu time      0.1361: real time      0.1372
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7244: real time      5.7689

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.9211090E-01  (-0.8114630E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6648204 magnetization       0.0015998

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5236
  0.5236  0.5236

  free energy =  -0.182335817328E+04  energy without entropy=  -0.182335817328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6411: real time      0.6465
  RMM-DIIS:  cpu time      3.2496: real time      3.2773
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3349: real time      5.3761

 eigenvalue-minimisations  :  3268
 total energy-change (2. order) :-0.8349558E-02  (-0.7462688E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6673010 magnetization       0.0013933

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5752
  0.6458  0.6458  0.4341

  free energy =  -0.182336652283E+04  energy without entropy=  -0.182336652283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6412: real time      0.6466
  RMM-DIIS:  cpu time      2.9709: real time      2.9968
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1474: real time      0.1485
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0618: real time      5.1012

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) :-0.1103675E-02  (-0.1077576E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691116 magnetization       0.0011260

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.8012  0.8012  0.4620  0.4620

  free energy =  -0.182336762651E+04  energy without entropy=  -0.182336762651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2023: real time      0.2038
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      2.5518: real time      2.5734
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5453: real time      4.5799

 eigenvalue-minimisations  :  2500
 total energy-change (2. order) :-0.1591950E-03  (-0.1482969E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691116 magnetization       0.0011260

  free energy =  -0.182336778570E+04  energy without entropy=  -0.182336778570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7425: real time      1.7565
    FORCOR:  cpu time      1.1910: real time      1.1972
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778570 eV

  energy  without entropy=    -1823.36778570  energy(sigma->0) =    -1823.36778570
 
 d Force =-0.1083681E-05[-0.119E-05,-0.980E-06]  d Energy =-0.3931153E-04 0.382E-04
 d Force = 0.4014738E-03[ 0.401E-03, 0.402E-03]  d Ewald  = 0.4014737E-03 0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004643    0.001816
  FORCE total and by dimension    0.031451    0.004638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367786  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.4467: real time      0.5061
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135682.48 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6256: real time      0.6306
     LOOP+:  cpu time     40.1168: real time     40.5104


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1476
    SETDIJ:  cpu time      1.0141: real time      1.0192
     EDDAV:  cpu time      7.3476: real time      7.4070
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.6581: real time      8.7250

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.2323607E+00  (-0.2652808E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6454057 magnetization      -0.0225671

  free energy =  -0.182313526581E+04  energy without entropy=  -0.182313526581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.3493: real time      3.3784
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4449: real time      5.4877

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) :-0.1790901E+00  (-0.1790878E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6617936 magnetization      -0.0115399

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5724
  0.5724

  free energy =  -0.182331435595E+04  energy without entropy=  -0.182331435595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6407: real time      0.6461
  RMM-DIIS:  cpu time      3.6985: real time      3.7310
    ORTHCH:  cpu time      0.2043: real time      0.2272
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1904: real time      0.1915
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8989: real time      5.9670

 eigenvalue-minimisations  :  3811
 total energy-change (2. order) :-0.4770949E-01  (-0.4237039E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6724595 magnetization      -0.0026231

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5779
  0.5779  0.5779

  free energy =  -0.182336206544E+04  energy without entropy=  -0.182336206544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2082: real time      0.2097
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6366: real time      0.6420
  RMM-DIIS:  cpu time      3.2241: real time      3.2519
    ORTHCH:  cpu time      0.1965: real time      0.1994
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1668: real time      0.1678
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4497: real time      5.4934

 eigenvalue-minimisations  :  3279
 total energy-change (2. order) :-0.4876056E-02  (-0.4230343E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6725043 magnetization      -0.0011824

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  0.8638  0.8638  0.5610

  free energy =  -0.182336694149E+04  energy without entropy=  -0.182336694149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6386: real time      0.6442
  RMM-DIIS:  cpu time      2.9585: real time      2.9836
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1720: real time      0.1732
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.0722: real time      5.1113

 eigenvalue-minimisations  :  2941
 total energy-change (2. order) :-0.7199557E-03  (-0.6717020E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718689 magnetization      -0.0005848

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8694
  1.1077  1.1077  0.6615  0.6006

  free energy =  -0.182336766145E+04  energy without entropy=  -0.182336766145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2095: real time      0.2146
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6350: real time      0.6404
  RMM-DIIS:  cpu time      2.5258: real time      2.5474
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5205: real time      4.5587

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.1318416E-03  (-0.1196644E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6718689 magnetization      -0.0005848

  free energy =  -0.182336779329E+04  energy without entropy=  -0.182336779329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1440
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7054: real time      1.7187
    FORCOR:  cpu time      1.1895: real time      1.1956
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779329 eV

  energy  without entropy=    -1823.36779329  energy(sigma->0) =    -1823.36779329
 
 d Force =-0.1062893E-05[-0.118E-05,-0.948E-06]  d Energy = 0.7586837E-05-0.865E-05
 d Force = 0.3779818E-03[ 0.377E-03, 0.379E-03]  d Ewald  = 0.3779812E-03 0.597E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004596    0.001815
  FORCE total and by dimension    0.031430    0.004589
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.867 BETA=-0.874
    WAVPRE:  cpu time     13.7825: real time     14.1985
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135682.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6269: real time      0.6318
     LOOP+:  cpu time     53.8618: real time     54.6143


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1508
    SETDIJ:  cpu time      1.0347: real time      1.0420
     EDDAV:  cpu time      7.3824: real time      7.4435
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      8.7191: real time      8.7901

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.2462539E+00  (-0.1464955E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6515840 magnetization      -0.0284399

  free energy =  -0.182312140754E+04  energy without entropy=  -0.182312140754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1512
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6453: real time      0.6508
  RMM-DIIS:  cpu time      3.2960: real time      3.3234
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3878: real time      5.4288

 eigenvalue-minimisations  :  3388
 total energy-change (2. order) :-0.1917263E+00  (-0.1917486E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6628282 magnetization      -0.0133000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5667
  0.5667

  free energy =  -0.182331313383E+04  energy without entropy=  -0.182331313383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6354: real time      0.6408
  RMM-DIIS:  cpu time      3.7424: real time      3.7749
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8262: real time      5.8724

 eigenvalue-minimisations  :  3743
 total energy-change (2. order) :-0.4883138E-01  (-0.4413634E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6693577 magnetization      -0.0037405

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  0.6068  0.6068

  free energy =  -0.182336196521E+04  energy without entropy=  -0.182336196521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6360: real time      0.6415
  RMM-DIIS:  cpu time      3.3362: real time      3.3643
    ORTHCH:  cpu time      0.2034: real time      0.2060
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1439: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4841: real time      5.5279

 eigenvalue-minimisations  :  3409
 total energy-change (2. order) :-0.4913136E-02  (-0.4327853E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706807 magnetization      -0.0015401

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  0.8669  0.8669  0.5679

  free energy =  -0.182336687835E+04  energy without entropy=  -0.182336687835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6344: real time      0.6397
  RMM-DIIS:  cpu time      3.0091: real time      3.0344
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1560: real time      0.1574
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      5.1024: real time      5.1415

 eigenvalue-minimisations  :  3010
 total energy-change (2. order) :-0.7675077E-03  (-0.7185761E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712147 magnetization      -0.0006727

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8687
  1.1161  1.1161  0.6213  0.6213

  free energy =  -0.182336764586E+04  energy without entropy=  -0.182336764586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1746: real time      0.1762
    SETDIJ:  cpu time      1.0318: real time      1.0369
    EDDIAG:  cpu time      0.6340: real time      0.6396
  RMM-DIIS:  cpu time      2.4957: real time      2.5172
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4741: real time      4.5089

 eigenvalue-minimisations  :  2468
 total energy-change (2. order) :-0.1418549E-03  (-0.1279107E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712147 magnetization      -0.0006727

  free energy =  -0.182336778771E+04  energy without entropy=  -0.182336778771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7691: real time      1.7823
    FORCOR:  cpu time      1.1913: real time      1.1973
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778771 eV

  energy  without entropy=    -1823.36778771  energy(sigma->0) =    -1823.36778771
 
 d Force =-0.1064905E-05[-0.118E-05,-0.953E-06]  d Energy =-0.5579226E-05 0.451E-05
 d Force = 0.3509666E-03[ 0.350E-03, 0.352E-03]  d Ewald  = 0.3509672E-03-0.589E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2041: real time      1.2105


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004617    0.001835
  FORCE total and by dimension    0.031776    0.004611
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367740 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.942
    WAVPRE:  cpu time      0.4343: real time      0.4889
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135682.57 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6278: real time      0.6330
     LOOP+:  cpu time     40.5252: real time     40.8980


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1481
    SETDIJ:  cpu time      1.0163: real time      1.0212
     EDDAV:  cpu time      8.8761: real time      8.9474
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time     10.1908: real time     10.2695

 eigenvalue-minimisations  :  6168
 total energy-change (2. order) : 0.2037099E+00  (-0.5293344E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6584188 magnetization      -0.0139304

  free energy =  -0.182316393593E+04  energy without entropy=  -0.182316393593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1737: real time      0.1750
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6527: real time      0.6582
  RMM-DIIS:  cpu time      3.3632: real time      3.3907
    ORTHCH:  cpu time      0.1393: real time      0.1405
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4894: real time      5.5309

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1627917E+00  (-0.1628294E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6645516 magnetization      -0.0059296

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5120
  0.5120

  free energy =  -0.182332672766E+04  energy without entropy=  -0.182332672766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6369: real time      0.6423
  RMM-DIIS:  cpu time      3.5825: real time      3.6172
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6659: real time      5.7140

 eigenvalue-minimisations  :  3674
 total energy-change (2. order) :-0.3523313E-01  (-0.3198910E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6662179 magnetization      -0.0013567

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5297
  0.5297  0.5297

  free energy =  -0.182336196079E+04  energy without entropy=  -0.182336196079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0139: real time      1.0187
    EDDIAG:  cpu time      0.6418: real time      0.6474
  RMM-DIIS:  cpu time      3.6118: real time      3.6419
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6999: real time      5.7435

 eigenvalue-minimisations  :  3569
 total energy-change (2. order) :-0.4909076E-02  (-0.4502669E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6678280 magnetization      -0.0004695

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.6646  0.6646  0.4477

  free energy =  -0.182336686987E+04  energy without entropy=  -0.182336686987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6360: real time      0.6414
  RMM-DIIS:  cpu time      3.0917: real time      3.1193
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1740: real time      5.2154

 eigenvalue-minimisations  :  3116
 total energy-change (2. order) :-0.7691379E-03  (-0.7362622E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691267 magnetization      -0.0002734

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6912
  0.8963  0.8963  0.4860  0.4860

  free energy =  -0.182336763901E+04  energy without entropy=  -0.182336763901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1492
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6410: real time      0.6468
  RMM-DIIS:  cpu time      2.5177: real time      2.5397
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4561: real time      4.4919

 eigenvalue-minimisations  :  2457
 total energy-change (2. order) :-0.1456976E-03  (-0.1365408E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691267 magnetization      -0.0002734

  free energy =  -0.182336778470E+04  energy without entropy=  -0.182336778470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7777: real time      1.7961
    FORCOR:  cpu time      1.1917: real time      1.1980
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778470 eV

  energy  without entropy=    -1823.36778470  energy(sigma->0) =    -1823.36778470
 
 d Force =-0.1015168E-05[-0.108E-05,-0.948E-06]  d Energy =-0.3009060E-05 0.199E-05
 d Force = 0.3194858E-03[ 0.319E-03, 0.320E-03]  d Ewald  = 0.3194855E-03 0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004699    0.001863
  FORCE total and by dimension    0.032270    0.004687
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367738 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.945
    WAVPRE:  cpu time      0.4398: real time      0.4906
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135683.26 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6255: real time      0.6305
     LOOP+:  cpu time     42.2234: real time     42.6157


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1477
    SETDIJ:  cpu time      1.0148: real time      1.0196
     EDDAV:  cpu time      7.4476: real time      7.5113
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.7600: real time      8.8312

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.1189497E+01  (-0.8435667E+01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6093707 magnetization      -0.0622658

  free energy =  -0.182217814195E+04  energy without entropy=  -0.182217814195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6517: real time      0.6579
  RMM-DIIS:  cpu time      3.3320: real time      3.3614
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4323: real time      5.4761

 eigenvalue-minimisations  :  3407
 total energy-change (2. order) :-0.8880288E+00  (-0.8881687E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6536215 magnetization      -0.0325973

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4632
  0.4632

  free energy =  -0.182306617070E+04  energy without entropy=  -0.182306617070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      3.6387: real time      3.6698
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7256: real time      5.7705

 eigenvalue-minimisations  :  3767
 total energy-change (2. order) :-0.2803379E+00  (-0.2718330E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6770497 magnetization      -0.0111273

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  0.5319  0.5319

  free energy =  -0.182334650856E+04  energy without entropy=  -0.182334650856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1665: real time      0.1722
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      3.4170: real time      3.4459
    ORTHCH:  cpu time      0.1401: real time      0.1413
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5224: real time      5.5696

 eigenvalue-minimisations  :  3469
 total energy-change (2. order) :-0.1700869E-01  (-0.1915201E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6766197 magnetization      -0.0053045

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  0.6708  0.6708  0.4430

  free energy =  -0.182336351725E+04  energy without entropy=  -0.182336351725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6429: real time      0.6483
  RMM-DIIS:  cpu time      3.2450: real time      3.2728
    ORTHCH:  cpu time      0.1442: real time      0.1454
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3405: real time      5.3819

 eigenvalue-minimisations  :  3269
 total energy-change (2. order) :-0.3634680E-02  (-0.3546189E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6743032 magnetization      -0.0032821

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.8133  0.8133  0.4577  0.4577

  free energy =  -0.182336715193E+04  energy without entropy=  -0.182336715193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1691: real time      0.1704
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      2.8260: real time      2.8509
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1484: real time      0.1495
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9365: real time      4.9754

 eigenvalue-minimisations  :  2859
 total energy-change (2. order) :-0.5021709E-03  (-0.4682263E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6736558 magnetization      -0.0025804

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  1.0229  1.0229  0.5439  0.5439  0.4469

  free energy =  -0.182336765410E+04  energy without entropy=  -0.182336765410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.7294: real time      0.7358
  RMM-DIIS:  cpu time      2.5465: real time      2.5690
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5746: real time      4.6108

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1210699E-03  (-0.1056225E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6736558 magnetization      -0.0025804

  free energy =  -0.182336777517E+04  energy without entropy=  -0.182336777517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.450   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.689
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.500  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.001   0.000   0.001
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7038: real time      1.7172
    FORCOR:  cpu time      1.1920: real time      1.1981
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777517 eV

  energy  without entropy=    -1823.36777517  energy(sigma->0) =    -1823.36777517
 
 d Force =-0.1005344E-05[-0.117E-05,-0.844E-06]  d Energy =-0.9536110E-05 0.853E-05
 d Force = 0.2858161E-03[ 0.285E-03, 0.286E-03]  d Ewald  = 0.2858162E-03-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004586    0.001928
  FORCE total and by dimension    0.033400    0.004582
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367775  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367730 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.960
    WAVPRE:  cpu time      0.4437: real time      0.4928
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135683.43 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6249: real time      0.6300
     LOOP+:  cpu time     45.7690: real time     46.1893


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0145: real time      1.0194
     EDDAV:  cpu time      6.5244: real time      6.5781
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1459
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.8370: real time      7.8983

 eigenvalue-minimisations  :  4332
 total energy-change (2. order) : 0.5985840E-01  (-0.3057819E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6859950 magnetization      -0.0056704

  free energy =  -0.182330779570E+04  energy without entropy=  -0.182330779570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1497
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6549: real time      0.6612
  RMM-DIIS:  cpu time      3.4227: real time      3.4523
    ORTHCH:  cpu time      0.1385: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5273: real time      5.5717

 eigenvalue-minimisations  :  3515
 total energy-change (2. order) :-0.4673765E-01  (-0.4686139E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706766 magnetization      -0.0019949

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.182335453335E+04  energy without entropy=  -0.182335453335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0126: real time      1.0178
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      3.8024: real time      3.8474
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.8871: real time      5.9459

 eigenvalue-minimisations  :  3847
 total energy-change (2. order) :-0.1188484E-01  (-0.1136087E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6649761 magnetization      -0.0004758

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813  0.6813

  free energy =  -0.182336641819E+04  energy without entropy=  -0.182336641819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6971: real time      0.7052
  RMM-DIIS:  cpu time      3.3608: real time      3.3896
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5031: real time      5.5483

 eigenvalue-minimisations  :  3426
 total energy-change (2. order) :-0.1139483E-02  (-0.1080617E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6680951 magnetization      -0.0001969

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9610
  1.4593  0.8063  0.6175

  free energy =  -0.182336755767E+04  energy without entropy=  -0.182336755767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.7219: real time      0.7275
  RMM-DIIS:  cpu time      3.0096: real time      3.0347
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0030: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time      5.1797: real time      5.2228

 eigenvalue-minimisations  :  2966
 total energy-change (2. order) :-0.2126325E-03  (-0.2098618E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6731599 magnetization      -0.0001448

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9793
  1.8388  0.7439  0.7439  0.5908

  free energy =  -0.182336777030E+04  energy without entropy=  -0.182336777030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6362: real time      0.6416
  RMM-DIIS:  cpu time      2.4012: real time      2.4219
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3367: real time      4.3704

 eigenvalue-minimisations  :  2321
 total energy-change (2. order) :-0.4568836E-04  (-0.4392023E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6731599 magnetization      -0.0001448

  free energy =  -0.182336781599E+04  energy without entropy=  -0.182336781599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.500  56.092 968.241



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000   0.000
  239       -0.000   0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7080: real time      1.7218
    FORCOR:  cpu time      1.1904: real time      1.1961
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781599 eV

  energy  without entropy=    -1823.36781599  energy(sigma->0) =    -1823.36781599
 
 d Force =-0.1001681E-05[-0.111E-05,-0.892E-06]  d Energy = 0.4082209E-04-0.418E-04
 d Force = 0.2506163E-03[ 0.250E-03, 0.251E-03]  d Ewald  = 0.2506159E-03 0.357E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004464    0.001895
  FORCE total and by dimension    0.032828    0.004456
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.818 BETA=-0.825
    WAVPRE:  cpu time      0.4505: real time      0.5006
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135683.60 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6302: real time      0.6353
     LOOP+:  cpu time     39.7731: real time     40.2088


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1495
    SETDIJ:  cpu time      1.0180: real time      1.0226
     EDDAV:  cpu time      7.0207: real time      7.0961
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      8.3369: real time      8.4194

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.6046468E-01  (-0.2246415E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6761360 magnetization       0.0003608

  free energy =  -0.182330730562E+04  energy without entropy=  -0.182330730562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1741: real time      0.1754
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6434: real time      0.6488
  RMM-DIIS:  cpu time      3.3887: real time      3.4217
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5055: real time      5.5519

 eigenvalue-minimisations  :  3455
 total energy-change (2. order) :-0.4834419E-01  (-0.4836688E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6679178 magnetization      -0.0020758

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.6266

  free energy =  -0.182335564980E+04  energy without entropy=  -0.182335564980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1485
    SETDIJ:  cpu time      1.0125: real time      1.0172
    EDDIAG:  cpu time      0.6349: real time      0.6404
  RMM-DIIS:  cpu time      3.6405: real time      3.6731
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7186: real time      5.7654

 eigenvalue-minimisations  :  3716
 total energy-change (2. order) :-0.1067228E-01  (-0.1022086E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6656488 magnetization      -0.0014116

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589  0.6589

  free energy =  -0.182336632209E+04  energy without entropy=  -0.182336632209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6399: real time      0.6452
  RMM-DIIS:  cpu time      3.2476: real time      3.2749
    ORTHCH:  cpu time      0.1293: real time      0.1441
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3261: real time      5.3801

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1301962E-02  (-0.1269409E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6684831 magnetization      -0.0009561

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9321
  1.3517  0.8329  0.6116

  free energy =  -0.182336762405E+04  energy without entropy=  -0.182336762405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0124: real time      1.0172
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      2.8317: real time      2.8571
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.7650: real time      4.8030

 eigenvalue-minimisations  :  2773
 total energy-change (2. order) :-0.1652223E-03  (-0.1746548E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6684831 magnetization      -0.0009561

  free energy =  -0.182336778927E+04  energy without entropy=  -0.182336778927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7106: real time      1.7235
    FORCOR:  cpu time      1.1923: real time      1.1980
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778927 eV

  energy  without entropy=    -1823.36778927  energy(sigma->0) =    -1823.36778927
 
 d Force =-0.9501992E-06[-0.104E-05,-0.861E-06]  d Energy =-0.2671972E-04 0.258E-04
 d Force = 0.2087632E-03[ 0.208E-03, 0.209E-03]  d Ewald  = 0.2087639E-03-0.669E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004524    0.001907
  FORCE total and by dimension    0.033030    0.004518
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
    WAVPRE:  cpu time      0.4382: real time      0.5094
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135683.78 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6237: real time      0.6314
     LOOP+:  cpu time     35.1316: real time     35.5252


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2052: real time      0.2071
    SETDIJ:  cpu time      1.0180: real time      1.0227
     EDDAV:  cpu time      5.6086: real time      5.6539
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.9832: real time      7.0359

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.2993449E-01  (-0.4609361E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6781412 magnetization      -0.0016009

  free energy =  -0.182333768956E+04  energy without entropy=  -0.182333768956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.6473: real time      0.6539
  RMM-DIIS:  cpu time      3.3438: real time      3.3724
    ORTHCH:  cpu time      0.1423: real time      0.1437
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4435: real time      5.4871

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.2267976E-01  (-0.2271529E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6725727 magnetization      -0.0013867

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5995
  0.5995

  free energy =  -0.182336036932E+04  energy without entropy=  -0.182336036932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6363: real time      0.6417
  RMM-DIIS:  cpu time      3.5834: real time      3.6148
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6662: real time      5.7110

 eigenvalue-minimisations  :  3662
 total energy-change (2. order) :-0.6623777E-02  (-0.6420795E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694689 magnetization      -0.0008632

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5699
  0.5699  0.5699

  free energy =  -0.182336699310E+04  energy without entropy=  -0.182336699310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6374: real time      0.6427
  RMM-DIIS:  cpu time      2.9302: real time      2.9550
    ORTHCH:  cpu time      0.2119: real time      0.2133
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1508: real time      0.1517
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0941: real time      5.1326

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.6688847E-03  (-0.6410079E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702916 magnetization      -0.0006106

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7217
  0.8130  0.8130  0.5391

  free energy =  -0.182336766198E+04  energy without entropy=  -0.182336766198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1791: real time      0.1845
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6357: real time      0.6412
  RMM-DIIS:  cpu time      2.5397: real time      2.5616
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5056: real time      4.5440

 eigenvalue-minimisations  :  2466
 total energy-change (2. order) :-0.1251709E-03  (-0.1233192E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702916 magnetization      -0.0006106

  free energy =  -0.182336778715E+04  energy without entropy=  -0.182336778715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0492: real time      0.0495
    FORNL :  cpu time      1.7092: real time      1.7224
    FORCOR:  cpu time      1.2054: real time      1.2304
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778715 eV

  energy  without entropy=    -1823.36778715  energy(sigma->0) =    -1823.36778715
 
 d Force =-0.8697286E-06[-0.956E-06,-0.783E-06]  d Energy =-0.2118650E-05 0.125E-05
 d Force = 0.1644180E-03[ 0.164E-03, 0.165E-03]  d Ewald  = 0.1644178E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004486    0.001909
  FORCE total and by dimension    0.033063    0.004478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.965
    WAVPRE:  cpu time      0.4325: real time      0.4915
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135683.50 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6307: real time      0.6358
     LOOP+:  cpu time     33.1837: real time     33.5170


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1495
    SETDIJ:  cpu time      1.0157: real time      1.0203
     EDDAV:  cpu time      5.1611: real time      5.2027
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1461: real time      0.1472
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.4773: real time      6.5262

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.1044467E-01  (-0.2058115E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708386 magnetization       0.0007898

  free energy =  -0.182335721731E+04  energy without entropy=  -0.182335721731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1804: real time      0.1817
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6825: real time      0.6880
  RMM-DIIS:  cpu time      3.2133: real time      3.2410
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3764: real time      5.4175

 eigenvalue-minimisations  :  3298
 total energy-change (2. order) :-0.7930373E-02  (-0.7928653E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696475 magnetization       0.0006231

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5685
  0.5685

  free energy =  -0.182336514768E+04  energy without entropy=  -0.182336514768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6348: real time      0.6402
  RMM-DIIS:  cpu time      3.3561: real time      3.3862
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4355: real time      5.4788

 eigenvalue-minimisations  :  3446
 total energy-change (2. order) :-0.2438756E-02  (-0.2359523E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691493 magnetization       0.0002505

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5978
  0.5978  0.5978

  free energy =  -0.182336758644E+04  energy without entropy=  -0.182336758644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0131: real time      1.0178
    EDDIAG:  cpu time      0.6349: real time      0.6402
  RMM-DIIS:  cpu time      2.6701: real time      2.6927
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.6032: real time      4.6382

 eigenvalue-minimisations  :  2546
 total energy-change (2. order) :-0.1904670E-03  (-0.1791859E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691493 magnetization       0.0002505

  free energy =  -0.182336777691E+04  energy without entropy=  -0.182336777691E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1430: real time      0.1438
    FORLOC:  cpu time      0.0509: real time      0.0512
    FORNL :  cpu time      1.7013: real time      1.7186
    FORCOR:  cpu time      1.1896: real time      1.1953
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777691 eV

  energy  without entropy=    -1823.36777691  energy(sigma->0) =    -1823.36777691
 
 d Force =-0.7849005E-06[-0.871E-06,-0.699E-06]  d Energy =-0.1024568E-04 0.946E-05
 d Force = 0.1206557E-03[ 0.120E-03, 0.121E-03]  d Ewald  = 0.1206558E-03-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2115


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004395    0.001905
  FORCE total and by dimension    0.032994    0.004376
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367777  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367735 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.981
    WAVPRE:  cpu time      0.5093: real time      0.5659
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135683.63 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6254: real time      0.6303
     LOOP+:  cpu time     27.4319: real time     27.7065


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1502
    SETDIJ:  cpu time      1.0157: real time      1.0203
     EDDAV:  cpu time      7.1827: real time      7.2429
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4953: real time      8.5627

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.8668709E-01  (-0.1061279E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6668812 magnetization      -0.0057695

  free energy =  -0.182328089934E+04  energy without entropy=  -0.182328089934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0140: real time      1.0187
    EDDIAG:  cpu time      0.7885: real time      0.7949
  RMM-DIIS:  cpu time      3.3361: real time      3.3652
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5710: real time      5.6144

 eigenvalue-minimisations  :  3437
 total energy-change (2. order) :-0.7216040E-01  (-0.7217173E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697884 magnetization       0.0004135

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4750
  0.4750

  free energy =  -0.182335305975E+04  energy without entropy=  -0.182335305975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6347: real time      0.6401
  RMM-DIIS:  cpu time      3.4933: real time      3.5237
    ORTHCH:  cpu time      0.1464: real time      0.1625
       DOS:  cpu time      0.0016: real time      0.0061
    CHARGE:  cpu time      0.2525: real time      1.2414
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6939: real time      6.7451

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1242263E-01  (-0.1117459E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699356 magnetization       0.0011843

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5541
  0.5541  0.5541

  free energy =  -0.182336548238E+04  energy without entropy=  -0.182336548238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1587: real time      0.1599
    SETDIJ:  cpu time      1.0306: real time      1.0385
    EDDIAG:  cpu time      0.7271: real time      0.7332
  RMM-DIIS:  cpu time      3.0089: real time      3.0350
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2116: real time      5.2549

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) :-0.2004719E-02  (-0.1893215E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703959 magnetization       0.0008501

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.6734  0.6734  0.4385

  free energy =  -0.182336748710E+04  energy without entropy=  -0.182336748710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1592: real time      0.1629
    SETDIJ:  cpu time      1.0132: real time      1.0177
    EDDIAG:  cpu time      0.6407: real time      0.6466
  RMM-DIIS:  cpu time      2.5955: real time      2.6188
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.6938: real time      4.7332

 eigenvalue-minimisations  :  2505
 total energy-change (2. order) :-0.2749866E-03  (-0.2657250E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708847 magnetization       0.0005916

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6701
  0.8648  0.8648  0.4754  0.4754

  free energy =  -0.182336776209E+04  energy without entropy=  -0.182336776209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6416: real time      0.6471
  RMM-DIIS:  cpu time      2.2650: real time      2.2866
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2059: real time      4.2401

 eigenvalue-minimisations  :  2130
 total energy-change (2. order) :-0.4682798E-04  (-0.4444313E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708847 magnetization       0.0005916

  free energy =  -0.182336780891E+04  energy without entropy=  -0.182336780891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7104: real time      1.7234
    FORCOR:  cpu time      1.1888: real time      1.1945
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780891 eV

  energy  without entropy=    -1823.36780891  energy(sigma->0) =    -1823.36780891
 
 d Force =-0.7244373E-06[-0.837E-06,-0.612E-06]  d Energy = 0.3200854E-04-0.327E-04
 d Force = 0.7502829E-04[ 0.746E-04, 0.755E-04]  d Ewald  = 0.7502775E-04 0.538E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004332    0.001908
  FORCE total and by dimension    0.033048    0.004320
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.967
    WAVPRE:  cpu time      0.4525: real time      0.5111
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135683.15 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6309
     LOOP+:  cpu time     39.3582: real time     40.7555


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1510
    SETDIJ:  cpu time      1.0162: real time      1.0211
     EDDAV:  cpu time      5.3315: real time      5.3748
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1485: real time      0.1494
    MIXING:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.6499: real time      6.7008

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) : 0.2124472E-01  (-0.6807902E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6726152 magnetization       0.0001595

  free energy =  -0.182334651736E+04  energy without entropy=  -0.182334651736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1844: real time      0.1857
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6495: real time      0.6549
  RMM-DIIS:  cpu time      3.1790: real time      3.2058
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3133: real time      5.3535

 eigenvalue-minimisations  :  3215
 total energy-change (2. order) :-0.1588235E-01  (-0.1588279E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702548 magnetization       0.0003033

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  0.5864

  free energy =  -0.182336239971E+04  energy without entropy=  -0.182336239971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      3.4018: real time      3.4320
    ORTHCH:  cpu time      0.1372: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4913: real time      5.5352

 eigenvalue-minimisations  :  3423
 total energy-change (2. order) :-0.4978045E-02  (-0.4796603E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689400 magnetization       0.0001341

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5532
  0.5532  0.5532

  free energy =  -0.182336737776E+04  energy without entropy=  -0.182336737776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0305: real time      1.0356
    EDDIAG:  cpu time      0.6400: real time      0.6454
  RMM-DIIS:  cpu time      2.7729: real time      2.7963
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8784: real time      4.9157

 eigenvalue-minimisations  :  2674
 total energy-change (2. order) :-0.3585202E-03  (-0.3321831E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698797 magnetization       0.0001240

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  0.8846  0.8846  0.5744

  free energy =  -0.182336773628E+04  energy without entropy=  -0.182336773628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0146: real time      1.0199
    EDDIAG:  cpu time      0.6723: real time      0.6780
  RMM-DIIS:  cpu time      2.4574: real time      2.4782
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4287: real time      4.4627

 eigenvalue-minimisations  :  2356
 total energy-change (2. order) :-0.7140988E-04  (-0.7202397E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698797 magnetization       0.0001240

  free energy =  -0.182336780769E+04  energy without entropy=  -0.182336780769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7079: real time      1.7209
    FORCOR:  cpu time      1.1896: real time      1.1952
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780769 eV

  energy  without entropy=    -1823.36780769  energy(sigma->0) =    -1823.36780769
 
 d Force =-0.6595200E-06[-0.746E-06,-0.573E-06]  d Energy =-0.1228225E-05 0.569E-06
 d Force = 0.2967908E-04[ 0.293E-04, 0.301E-04]  d Ewald  = 0.2967950E-04-0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004329    0.001888
  FORCE total and by dimension    0.032703    0.004313
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.11E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.948
    WAVPRE:  cpu time      0.4412: real time      0.5134
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135682.77 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6264: real time      0.6314
     LOOP+:  cpu time     32.2404: real time     32.5924


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0186: real time      1.0234
     EDDAV:  cpu time      5.2259: real time      5.2688
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1477: real time      0.1487
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.5436: real time      6.5940

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.1206947E-01  (-0.2883848E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6732001 magnetization       0.0006444

  free energy =  -0.182335566680E+04  energy without entropy=  -0.182335566680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0132: real time      1.0179
    EDDIAG:  cpu time      0.7053: real time      0.7113
  RMM-DIIS:  cpu time      3.2117: real time      3.2402
    ORTHCH:  cpu time      0.1379: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1495
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3688: real time      5.4115

 eigenvalue-minimisations  :  3259
 total energy-change (2. order) :-0.9330659E-02  (-0.9332051E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716605 magnetization       0.0006714

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.182336499746E+04  energy without entropy=  -0.182336499746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6501: real time      0.6557
  RMM-DIIS:  cpu time      3.3700: real time      3.4002
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4648: real time      5.5084

 eigenvalue-minimisations  :  3347
 total energy-change (2. order) :-0.2519701E-02  (-0.2422862E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708746 magnetization       0.0002118

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5984
  0.5984  0.5984

  free energy =  -0.182336751716E+04  energy without entropy=  -0.182336751716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1589
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6372: real time      0.6428
  RMM-DIIS:  cpu time      2.6363: real time      2.6592
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      4.7250: real time      4.7655

 eigenvalue-minimisations  :  2549
 total energy-change (2. order) :-0.2402100E-03  (-0.2220363E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712452 magnetization       0.0001365

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  0.8737  0.8737  0.5778

  free energy =  -0.182336775737E+04  energy without entropy=  -0.182336775737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.6406: real time      0.6462
  RMM-DIIS:  cpu time      2.3121: real time      2.3322
    ORTHCH:  cpu time      0.1656: real time      0.1667
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.2783: real time      4.3113

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) :-0.5136561E-04  (-0.4992178E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712452 magnetization       0.0001365

  free energy =  -0.182336780874E+04  energy without entropy=  -0.182336780874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7105: real time      1.7237
    FORCOR:  cpu time      1.1898: real time      1.1963
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780874 eV

  energy  without entropy=    -1823.36780874  energy(sigma->0) =    -1823.36780874
 
 d Force =-0.5895259E-06[-0.687E-06,-0.492E-06]  d Energy = 0.1054177E-05-0.164E-05
 d Force =-0.1636439E-04[-0.168E-04,-0.160E-04]  d Ewald  =-0.1636424E-04-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004325    0.001878
  FORCE total and by dimension    0.032520    0.004311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.972
    WAVPRE:  cpu time     12.5046: real time     13.0705
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135682.75 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6271: real time      0.6322
     LOOP+:  cpu time     43.9292: real time     44.7527


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1483
    SETDIJ:  cpu time      1.0193: real time      1.0247
     EDDAV:  cpu time      6.3811: real time      6.4370
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      7.7013: real time      7.7651

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.3011546E-01  (-0.8414806E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6726567 magnetization       0.0001577

  free energy =  -0.182333764191E+04  energy without entropy=  -0.182333764191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1723: real time      0.1736
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6481: real time      0.6540
  RMM-DIIS:  cpu time      3.1852: real time      3.2129
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3027: real time      5.3448

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.2401494E-01  (-0.2401383E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702900 magnetization      -0.0010593

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5185
  0.5185

  free energy =  -0.182336165685E+04  energy without entropy=  -0.182336165685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6389: real time      0.6445
  RMM-DIIS:  cpu time      4.2984: real time      4.3302
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3813: real time      6.4267

 eigenvalue-minimisations  :  3255
 total energy-change (2. order) :-0.5284525E-02  (-0.5093332E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691214 magnetization      -0.0009575

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5206
  0.5206  0.5206

  free energy =  -0.182336694138E+04  energy without entropy=  -0.182336694138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1465
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6375: real time      0.6429
  RMM-DIIS:  cpu time      2.7260: real time      2.7494
    ORTHCH:  cpu time      0.1398: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1715: real time      0.1726
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8360: real time      4.8730

 eigenvalue-minimisations  :  2583
 total energy-change (2. order) :-0.7512898E-03  (-0.7370501E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695663 magnetization      -0.0006186

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5750
  0.6444  0.6444  0.4364

  free energy =  -0.182336769267E+04  energy without entropy=  -0.182336769267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      2.3851: real time      2.4066
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3248: real time      4.3592

 eigenvalue-minimisations  :  2245
 total energy-change (2. order) :-0.1084356E-03  (-0.1076883E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695663 magnetization      -0.0006186

  free energy =  -0.182336780110E+04  energy without entropy=  -0.182336780110E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1423
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7106: real time      1.7241
    FORCOR:  cpu time      1.1849: real time      1.1980
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780110 eV

  energy  without entropy=    -1823.36780110  energy(sigma->0) =    -1823.36780110
 
 d Force =-0.5328448E-06[-0.631E-06,-0.434E-06]  d Energy =-0.7637696E-05 0.710E-05
 d Force =-0.6114076E-04[-0.615E-04,-0.608E-04]  d Ewald  =-0.6114075E-04-0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004261    0.001853
  FORCE total and by dimension    0.032091    0.004251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.941
    WAVPRE:  cpu time      0.4303: real time      0.5327
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135682.20 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6278: real time      0.6333
     LOOP+:  cpu time     34.0117: real time     34.3972


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1478
    SETDIJ:  cpu time      1.0146: real time      1.0197
     EDDAV:  cpu time      7.0037: real time      7.0613
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      8.3169: real time      8.3822

 eigenvalue-minimisations  :  4554
 total energy-change (2. order) : 0.4517812E-01  (-0.1537595E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710593 magnetization      -0.0008396

  free energy =  -0.182332251455E+04  energy without entropy=  -0.182332251455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1491
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6489: real time      0.6549
  RMM-DIIS:  cpu time      3.2002: real time      3.2276
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1464: real time      0.1503
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2968: real time      5.3416

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.3631338E-01  (-0.3630888E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702433 magnetization       0.0015152

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5186
  0.5186

  free energy =  -0.182335882793E+04  energy without entropy=  -0.182335882793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1470
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6382: real time      0.6438
  RMM-DIIS:  cpu time      3.3253: real time      3.3562
    ORTHCH:  cpu time      0.1382: real time      0.1391
       DOS:  cpu time      0.0075: real time      0.0076
    CHARGE:  cpu time      0.1852: real time      0.1862
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4563: real time      5.5012

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.7736521E-02  (-0.7178668E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695198 magnetization       0.0012510

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5368
  0.5368  0.5368

  free energy =  -0.182336656445E+04  energy without entropy=  -0.182336656445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1725: real time      0.1739
    SETDIJ:  cpu time      1.0159: real time      1.0210
    EDDIAG:  cpu time      0.6333: real time      0.6392
  RMM-DIIS:  cpu time      2.7920: real time      2.8157
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9000: real time      4.9382

 eigenvalue-minimisations  :  2729
 total energy-change (2. order) :-0.1081115E-02  (-0.1011619E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700056 magnetization       0.0008141

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6859  0.6859  0.4474

  free energy =  -0.182336764556E+04  energy without entropy=  -0.182336764556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0103: real time      1.0179
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      2.5224: real time      2.5445
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4556: real time      4.4929

 eigenvalue-minimisations  :  2363
 total energy-change (2. order) :-0.1423101E-03  (-0.1378821E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700056 magnetization       0.0008141

  free energy =  -0.182336778787E+04  energy without entropy=  -0.182336778787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
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  181        0.000   0.000   0.000   0.000
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  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7155: real time      1.7285
    FORCOR:  cpu time      1.2115: real time      1.2176
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778787 eV

  energy  without entropy=    -1823.36778787  energy(sigma->0) =    -1823.36778787
 
 d Force =-0.4854300E-06[-0.584E-06,-0.387E-06]  d Energy =-0.1322713E-04 0.127E-04
 d Force =-0.1053060E-03[-0.106E-03,-0.105E-03]  d Ewald  =-0.1053061E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2290: real time      1.2357


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004329    0.001835
  FORCE total and by dimension    0.031787    0.004317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.970
    WAVPRE:  cpu time      0.4334: real time      0.4875
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135680.59 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6323
     LOOP+:  cpu time     33.9467: real time     34.2772


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0154: real time      1.0204
     EDDAV:  cpu time      5.1737: real time      5.2157
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1451: real time      0.1466
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      6.4859: real time      6.5361

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.7696211E-02  (-0.1573831E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6735269 magnetization       0.0020361

  free energy =  -0.182335994935E+04  energy without entropy=  -0.182335994935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1797: real time      0.1811
    SETDIJ:  cpu time      1.0134: real time      1.0186
    EDDIAG:  cpu time      0.6506: real time      0.6560
  RMM-DIIS:  cpu time      3.1932: real time      3.2221
    ORTHCH:  cpu time      0.1384: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3231: real time      5.3661

 eigenvalue-minimisations  :  3255
 total energy-change (2. order) :-0.5745771E-02  (-0.5740572E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716815 magnetization       0.0009873

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.6609

  free energy =  -0.182336569512E+04  energy without entropy=  -0.182336569512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      3.4848: real time      3.5150
    ORTHCH:  cpu time      0.1429: real time      0.1442
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5753: real time      5.6195

 eigenvalue-minimisations  :  3489
 total energy-change (2. order) :-0.1952671E-02  (-0.1918541E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705546 magnetization       0.0003482

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6129
  0.6129  0.6129

  free energy =  -0.182336764780E+04  energy without entropy=  -0.182336764780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1463
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6388: real time      0.6445
  RMM-DIIS:  cpu time      2.6138: real time      2.6362
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5487: real time      4.5840

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.1329629E-03  (-0.1288598E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705546 magnetization       0.0003482

  free energy =  -0.182336778076E+04  energy without entropy=  -0.182336778076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0599: real time      0.0601
    FORNL :  cpu time      1.7725: real time      1.7871
    FORCOR:  cpu time      1.1890: real time      1.1950
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778076 eV

  energy  without entropy=    -1823.36778076  energy(sigma->0) =    -1823.36778076
 
 d Force =-0.4441754E-06[-0.546E-06,-0.342E-06]  d Energy =-0.7116134E-05 0.667E-05
 d Force =-0.1478544E-03[-0.148E-03,-0.148E-03]  d Ewald  =-0.1478545E-03 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004197    0.001814
  FORCE total and by dimension    0.031418    0.004186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367781  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.964
    WAVPRE:  cpu time      0.4211: real time      0.5694
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135678.70 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6761: real time      0.6815
     LOOP+:  cpu time     27.5133: real time     27.8962


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0143: real time      1.0194
     EDDAV:  cpu time      5.9827: real time      6.0338
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.2922: real time      7.3511

 eigenvalue-minimisations  :  3846
 total energy-change (2. order) : 0.1650419E-01  (-0.6641217E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708276 magnetization       0.0026444

  free energy =  -0.182335114360E+04  energy without entropy=  -0.182335114360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1506
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6438: real time      0.6493
  RMM-DIIS:  cpu time      3.2195: real time      3.2478
    ORTHCH:  cpu time      0.1388: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3152: real time      5.3583

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.1330396E-01  (-0.1329991E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709351 magnetization       0.0015698

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5719
  0.5719

  free energy =  -0.182336444756E+04  energy without entropy=  -0.182336444756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6371: real time      0.6427
  RMM-DIIS:  cpu time      3.3536: real time      3.3825
    ORTHCH:  cpu time      0.1401: real time      0.1412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4380: real time      5.4807

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.3030942E-02  (-0.2747258E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708394 magnetization       0.0005859

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023  0.6023

  free energy =  -0.182336747851E+04  energy without entropy=  -0.182336747851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      2.5999: real time      2.6218
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6858: real time      4.7214

 eigenvalue-minimisations  :  2474
 total energy-change (2. order) :-0.2770588E-03  (-0.2327342E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712222 magnetization       0.0003677

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.8266  0.8266  0.5418

  free energy =  -0.182336775557E+04  energy without entropy=  -0.182336775557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.7989: real time      0.8130
  RMM-DIIS:  cpu time      2.3082: real time      2.3283
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4026: real time      4.4443

 eigenvalue-minimisations  :  2095
 total energy-change (2. order) :-0.5406697E-04  (-0.5090666E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712222 magnetization       0.0003677

  free energy =  -0.182336780963E+04  energy without entropy=  -0.182336780963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0497: real time      0.0500
    FORNL :  cpu time      1.7068: real time      1.7213
    FORCOR:  cpu time      1.2040: real time      1.2387
    FORHAR:  cpu time      0.0626: real time      0.0629
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780963 eV

  energy  without entropy=    -1823.36780963  energy(sigma->0) =    -1823.36780963
 
 d Force =-0.4356311E-06[-0.562E-06,-0.310E-06]  d Energy = 0.2887387E-04-0.293E-04
 d Force =-0.1871332E-03[-0.187E-03,-0.187E-03]  d Ewald  =-0.1871333E-03 0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2048: real time      1.2113


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004158    0.001800
  FORCE total and by dimension    0.031176    0.004139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.88E-06

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.975
    WAVPRE:  cpu time      0.4379: real time      0.4911
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135678.44 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6263: real time      0.6314
     LOOP+:  cpu time     32.6222: real time     32.9879


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1503
    SETDIJ:  cpu time      1.0147: real time      1.0198
     EDDAV:  cpu time      5.2108: real time      5.2545
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1518: real time      0.1531
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5294: real time      6.5811

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.5709453E-02  (-0.1557407E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6722661 magnetization       0.0006417

  free energy =  -0.182336204611E+04  energy without entropy=  -0.182336204611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1814: real time      0.1827
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6507: real time      0.6561
  RMM-DIIS:  cpu time      3.0856: real time      3.1122
    ORTHCH:  cpu time      0.1405: real time      0.1417
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2203: real time      5.2607

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.4208767E-02  (-0.4206669E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711288 magnetization       0.0006207

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5800
  0.5800

  free energy =  -0.182336625488E+04  energy without entropy=  -0.182336625488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      3.3485: real time      3.3771
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4337: real time      5.4760

 eigenvalue-minimisations  :  3229
 total energy-change (2. order) :-0.1432826E-02  (-0.1406837E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703332 magnetization       0.0001957

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  0.5566  0.5566

  free energy =  -0.182336768771E+04  energy without entropy=  -0.182336768771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0120: real time      1.0173
    EDDIAG:  cpu time      0.6416: real time      0.6469
  RMM-DIIS:  cpu time      2.4514: real time      2.4727
    ORTHCH:  cpu time      0.1403: real time      0.1414
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3934: real time      4.4276

 eigenvalue-minimisations  :  2275
 total energy-change (2. order) :-0.1031960E-03  (-0.9976330E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703332 magnetization       0.0001957

  free energy =  -0.182336779090E+04  energy without entropy=  -0.182336779090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1432
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7064: real time      1.7206
    FORCOR:  cpu time      1.1927: real time      1.1986
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779090 eV

  energy  without entropy=    -1823.36779090  energy(sigma->0) =    -1823.36779090
 
 d Force =-0.4225624E-06[-0.520E-06,-0.325E-06]  d Energy =-0.1873053E-04 0.183E-04
 d Force =-0.2239044E-03[-0.224E-03,-0.224E-03]  d Ewald  =-0.2239039E-03-0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004033    0.001777
  FORCE total and by dimension    0.030787    0.004017
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.957
    WAVPRE:  cpu time      0.4777: real time      0.5335
    FEWALD:  cpu time      0.0276: real time      0.0277

 real space projection operators:
  total allocation   :     135678.21 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6276: real time      0.6327
     LOOP+:  cpu time     27.1138: real time     27.3878


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1473
    SETDIJ:  cpu time      1.0151: real time      1.0203
     EDDAV:  cpu time      5.5147: real time      5.5604
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1468: real time      0.1480
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.8290: real time      6.8827

 eigenvalue-minimisations  :  3444
 total energy-change (2. order) : 0.2204450E-01  (-0.4961086E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697774 magnetization      -0.0023330

  free energy =  -0.182334564321E+04  energy without entropy=  -0.182334564321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1483
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6455: real time      0.6510
  RMM-DIIS:  cpu time      3.1702: real time      3.1974
    ORTHCH:  cpu time      0.1416: real time      0.1428
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2656: real time      5.3068

 eigenvalue-minimisations  :  3267
 total energy-change (2. order) :-0.1728739E-01  (-0.1728805E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706106 magnetization      -0.0008534

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5166
  0.5166

  free energy =  -0.182336293059E+04  energy without entropy=  -0.182336293059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6378: real time      0.6438
  RMM-DIIS:  cpu time      3.4448: real time      3.4749
    ORTHCH:  cpu time      0.1418: real time      0.1429
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5318: real time      5.5760

 eigenvalue-minimisations  :  3403
 total energy-change (2. order) :-0.4300221E-02  (-0.4061439E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704675 magnetization      -0.0001634

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5309
  0.5309  0.5309

  free energy =  -0.182336723081E+04  energy without entropy=  -0.182336723081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6385: real time      0.6439
  RMM-DIIS:  cpu time      2.7867: real time      2.8114
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8713: real time      4.9095

 eigenvalue-minimisations  :  2734
 total energy-change (2. order) :-0.4720245E-03  (-0.4360134E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709681 magnetization      -0.0000737

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6824  0.6824  0.4575

  free energy =  -0.182336770284E+04  energy without entropy=  -0.182336770284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0128: real time      1.0180
    EDDIAG:  cpu time      0.7091: real time      0.7149
  RMM-DIIS:  cpu time      2.4227: real time      2.4438
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4300: real time      4.4643

 eigenvalue-minimisations  :  2311
 total energy-change (2. order) :-0.9360218E-04  (-0.9053485E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709681 magnetization      -0.0000737

  free energy =  -0.182336779644E+04  energy without entropy=  -0.182336779644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7423: real time      1.7565
    FORCOR:  cpu time      1.2123: real time      1.2185
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779644 eV

  energy  without entropy=    -1823.36779644  energy(sigma->0) =    -1823.36779644
 
 d Force =-0.4143061E-06[-0.537E-06,-0.291E-06]  d Energy = 0.5538765E-05-0.595E-05
 d Force =-0.2576621E-03[-0.258E-03,-0.257E-03]  d Ewald  =-0.2576624E-03 0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2165


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003977    0.001764
  FORCE total and by dimension    0.030558    0.003963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.86E-06

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.4340: real time      0.4908
    FEWALD:  cpu time      0.0068: real time      0.0070

 real space projection operators:
  total allocation   :     135678.21 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6278: real time      0.6328
     LOOP+:  cpu time     32.4589: real time     32.7750


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1473
    SETDIJ:  cpu time      1.0162: real time      1.0213
     EDDAV:  cpu time      5.3078: real time      5.3520
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6178: real time      6.6695

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.1075966E-01  (-0.1645260E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6719079 magnetization       0.0004201

  free energy =  -0.182335694317E+04  energy without entropy=  -0.182335694317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1786: real time      0.1807
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6478: real time      0.6533
  RMM-DIIS:  cpu time      4.1408: real time      4.1754
    ORTHCH:  cpu time      0.1766: real time      0.1779
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1498: real time      0.1507
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3120: real time      6.3615

 eigenvalue-minimisations  :  3218
 total energy-change (2. order) :-0.8037326E-02  (-0.8037098E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711825 magnetization       0.0000071

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  0.5802

  free energy =  -0.182336498050E+04  energy without entropy=  -0.182336498050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0172: real time      1.0223
    EDDIAG:  cpu time      0.7058: real time      0.7140
  RMM-DIIS:  cpu time      3.4172: real time      3.4474
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5739: real time      5.6206

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2610068E-02  (-0.2502229E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705907 magnetization      -0.0000659

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5529
  0.5529  0.5529

  free energy =  -0.182336759057E+04  energy without entropy=  -0.182336759057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6455: real time      0.6512
  RMM-DIIS:  cpu time      2.6728: real time      2.7055
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.6178: real time      4.6636

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.1794732E-03  (-0.1603446E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705907 magnetization      -0.0000659

  free energy =  -0.182336777004E+04  energy without entropy=  -0.182336777004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7024: real time      1.7164
    FORCOR:  cpu time      1.2209: real time      1.2278
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777004 eV

  energy  without entropy=    -1823.36777004  energy(sigma->0) =    -1823.36777004
 
 d Force =-0.3968335E-06[-0.483E-06,-0.310E-06]  d Energy =-0.2639935E-04 0.260E-04
 d Force =-0.2888873E-03[-0.289E-03,-0.289E-03]  d Ewald  =-0.2888876E-03 0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2302: real time      1.2374


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004025    0.001756
  FORCE total and by dimension    0.030412    0.004004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367770  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367733 eV

  maximum distance moved by ions :      0.85E-06

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.979
    WAVPRE:  cpu time      0.4359: real time      0.4947
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.11 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6264: real time      0.6313
     LOOP+:  cpu time     28.6433: real time     28.9418


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0158: real time      1.0208
     EDDAV:  cpu time      5.2007: real time      5.2438
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1464: real time      0.1476
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5164: real time      6.5674

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.5544133E-02  (-0.2647800E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6726085 magnetization       0.0001325

  free energy =  -0.182336204644E+04  energy without entropy=  -0.182336204644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6488: real time      0.6544
  RMM-DIIS:  cpu time      3.2203: real time      3.2478
    ORTHCH:  cpu time      0.1412: real time      0.1426
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3204: real time      5.3620

 eigenvalue-minimisations  :  3266
 total energy-change (2. order) :-0.4443038E-02  (-0.4439599E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714359 magnetization      -0.0000697

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  0.6151

  free energy =  -0.182336648947E+04  energy without entropy=  -0.182336648947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      3.3891: real time      3.4177
    ORTHCH:  cpu time      0.1369: real time      0.1381
       DOS:  cpu time      0.0005: real time      0.0048
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4709: real time      5.5176

 eigenvalue-minimisations  :  3337
 total energy-change (2. order) :-0.1193852E-02  (-0.1168948E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708910 magnetization      -0.0001092

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5687
  0.5687  0.5687

  free energy =  -0.182336768333E+04  energy without entropy=  -0.182336768333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0049: real time      1.0237
    EDDIAG:  cpu time      0.6376: real time      0.6432
  RMM-DIIS:  cpu time      2.5699: real time      2.5924
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.4980: real time      4.5474

 eigenvalue-minimisations  :  2442
 total energy-change (2. order) :-0.1107035E-03  (-0.1065331E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708910 magnetization      -0.0001092

  free energy =  -0.182336779403E+04  energy without entropy=  -0.182336779403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
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  189       -0.000   0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
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  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0481: real time      0.0484
    FORNL :  cpu time      1.7375: real time      1.7508
    FORCOR:  cpu time      1.1900: real time      1.1959
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779403 eV

  energy  without entropy=    -1823.36779403  energy(sigma->0) =    -1823.36779403
 
 d Force =-0.3809130E-06[-0.505E-06,-0.257E-06]  d Energy = 0.2398800E-04-0.244E-04
 d Force =-0.3174115E-03[-0.318E-03,-0.317E-03]  d Ewald  =-0.3174115E-03 0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003967    0.001737
  FORCE total and by dimension    0.030083    0.003950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.83E-06

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.967
    WAVPRE:  cpu time      0.4308: real time      0.4927
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135678.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6669: real time      0.6723
     LOOP+:  cpu time     27.3406: real time     27.6431


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0159: real time      1.0209
     EDDAV:  cpu time      6.3715: real time      6.4241
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.6841: real time      7.7442

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) : 0.3013535E-01  (-0.2132503E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6669674 magnetization       0.0044415

  free energy =  -0.182333754798E+04  energy without entropy=  -0.182333754798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1514
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6442: real time      0.6496
  RMM-DIIS:  cpu time      3.2303: real time      3.2578
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3240: real time      5.3652

 eigenvalue-minimisations  :  3303
 total energy-change (2. order) :-0.2458004E-01  (-0.2458071E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695697 magnetization       0.0018607

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5157
  0.5157

  free energy =  -0.182336212802E+04  energy without entropy=  -0.182336212802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1698: real time      0.1711
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6375: real time      0.6430
  RMM-DIIS:  cpu time      3.4282: real time      3.4581
    ORTHCH:  cpu time      0.1382: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5356: real time      5.5793

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.4993459E-02  (-0.4488885E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705184 magnetization       0.0004191

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5770
  0.5770  0.5770

  free energy =  -0.182336712148E+04  energy without entropy=  -0.182336712148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1509
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6348: real time      0.6402
  RMM-DIIS:  cpu time      2.7154: real time      2.7387
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1476: real time      0.1510
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8022: real time      4.8412

 eigenvalue-minimisations  :  2637
 total energy-change (2. order) :-0.5558138E-03  (-0.4748369E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710688 magnetization       0.0001744

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.7487  0.7487  0.4941

  free energy =  -0.182336767730E+04  energy without entropy=  -0.182336767730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.7524: real time      0.7651
  RMM-DIIS:  cpu time      2.3917: real time      2.4122
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4412: real time      4.4818

 eigenvalue-minimisations  :  2234
 total energy-change (2. order) :-0.1132757E-03  (-0.1055496E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710688 magnetization       0.0001744

  free energy =  -0.182336779057E+04  energy without entropy=  -0.182336779057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1420
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7420: real time      1.7565
    FORCOR:  cpu time      1.2067: real time      1.2126
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779057 eV

  energy  without entropy=    -1823.36779057  energy(sigma->0) =    -1823.36779057
 
 d Force =-0.4075940E-06[-0.532E-06,-0.283E-06]  d Energy =-0.3457928E-05 0.305E-05
 d Force =-0.3409473E-03[-0.341E-03,-0.341E-03]  d Ewald  =-0.3409469E-03-0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003767    0.001732
  FORCE total and by dimension    0.030003    0.003754
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.81E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.4433: real time      0.5092
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135677.80 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6262: real time      0.6313
     LOOP+:  cpu time     33.3184: real time     33.6759


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0152: real time      1.0202
     EDDAV:  cpu time      5.1781: real time      5.2221
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      6.4938: real time      6.5454

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.4008719E-02  (-0.2188719E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721199 magnetization       0.0002361

  free energy =  -0.182336366858E+04  energy without entropy=  -0.182336366858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1499
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6504: real time      0.6558
  RMM-DIIS:  cpu time      3.0663: real time      3.0926
    ORTHCH:  cpu time      0.1376: real time      0.1385
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1645: real time      5.2047

 eigenvalue-minimisations  :  3127
 total energy-change (2. order) :-0.3107672E-02  (-0.3105806E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713166 magnetization       0.0002712

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.6230

  free energy =  -0.182336677625E+04  energy without entropy=  -0.182336677625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1492
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6981: real time      0.7038
  RMM-DIIS:  cpu time      3.1590: real time      3.1864
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3049: real time      5.3463

 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.9392127E-03  (-0.8965549E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708928 magnetization       0.0001140

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277  0.6277

  free energy =  -0.182336771546E+04  energy without entropy=  -0.182336771546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6433: real time      0.6489
  RMM-DIIS:  cpu time      2.4264: real time      2.4470
    ORTHCH:  cpu time      0.2036: real time      0.2049
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4340: real time      4.4678

 eigenvalue-minimisations  :  2218
 total energy-change (2. order) :-0.7908478E-04  (-0.7045600E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708928 magnetization       0.0001140

  free energy =  -0.182336779455E+04  energy without entropy=  -0.182336779455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1696: real time      0.1706
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7046: real time      1.7177
    FORCOR:  cpu time      1.1947: real time      1.2012
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779455 eV

  energy  without entropy=    -1823.36779455  energy(sigma->0) =    -1823.36779455
 
 d Force =-0.4250639E-06[-0.539E-06,-0.311E-06]  d Energy = 0.3974630E-05-0.440E-05
 d Force =-0.3595743E-03[-0.360E-03,-0.359E-03]  d Ewald  =-0.3595746E-03 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2051: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003668    0.001729
  FORCE total and by dimension    0.029956    0.003658
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.83E-06

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
    WAVPRE:  cpu time     13.0521: real time     13.6043
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135677.61 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6245: real time      0.6297
     LOOP+:  cpu time     39.5121: real time     40.2837


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0162: real time      1.0215
     EDDAV:  cpu time      7.3759: real time      7.4305
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.6911: real time      8.7535

 eigenvalue-minimisations  :  3642
 total energy-change (2. order) : 0.2099384E-01  (-0.7996845E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700225 magnetization       0.0020968

  free energy =  -0.182334672162E+04  energy without entropy=  -0.182334672162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1733: real time      0.1746
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6503: real time      0.6558
  RMM-DIIS:  cpu time      3.1204: real time      3.1913
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2441: real time      5.3289

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.1666143E-01  (-0.1666263E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708583 magnetization       0.0010955

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5346
  0.5346

  free energy =  -0.182336338305E+04  energy without entropy=  -0.182336338305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6942: real time      0.7044
  RMM-DIIS:  cpu time      3.3130: real time      3.3413
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4539: real time      5.5005

 eigenvalue-minimisations  :  3309
 total energy-change (2. order) :-0.3886788E-02  (-0.3649796E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709419 magnetization       0.0003816

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5634
  0.5634  0.5634

  free energy =  -0.182336726984E+04  energy without entropy=  -0.182336726984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1514: real time      0.1747
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6398: real time      0.6456
  RMM-DIIS:  cpu time      2.6922: real time      2.7152
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7837: real time      4.8427

 eigenvalue-minimisations  :  2606
 total energy-change (2. order) :-0.4281428E-03  (-0.3837541E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712810 magnetization       0.0002258

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.7501  0.7501  0.5004

  free energy =  -0.182336769798E+04  energy without entropy=  -0.182336769798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6425: real time      0.6479
  RMM-DIIS:  cpu time      2.3671: real time      2.3876
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3084: real time      4.3415

 eigenvalue-minimisations  :  2178
 total energy-change (2. order) :-0.9673713E-04  (-0.9219847E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712810 magnetization       0.0002258

  free energy =  -0.182336779472E+04  energy without entropy=  -0.182336779472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0501: real time      0.0504
    FORNL :  cpu time      1.7034: real time      1.7165
    FORCOR:  cpu time      1.1912: real time      1.1973
    FORHAR:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779472 eV

  energy  without entropy=    -1823.36779472  energy(sigma->0) =    -1823.36779472
 
 d Force =-0.4366608E-06[-0.555E-06,-0.318E-06]  d Energy = 0.1701264E-06-0.607E-06
 d Force =-0.3740237E-03[-0.374E-03,-0.374E-03]  d Ewald  =-0.3740235E-03-0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003551    0.001739
  FORCE total and by dimension    0.030129    0.003542
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0008: real time      0.0008

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.85E-06

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.991
    WAVPRE:  cpu time      0.5076: real time      0.6120
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135677.36 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6427: real time      0.6487
     LOOP+:  cpu time     34.0439: real time     34.4713


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1475
    SETDIJ:  cpu time      1.0159: real time      1.0210
     EDDAV:  cpu time      5.4740: real time      5.5275
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1489: real time      0.1499
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.7905: real time      6.8517

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) : 0.1041330E-01  (-0.1896353E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706086 magnetization       0.0010789

  free energy =  -0.182335728468E+04  energy without entropy=  -0.182335728468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1596: real time      0.1621
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6448: real time      0.6504
  RMM-DIIS:  cpu time      3.1957: real time      3.2273
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2990: real time      5.3459

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.8065199E-02  (-0.8065103E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707389 magnetization       0.0002418

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5636
  0.5636

  free energy =  -0.182336534988E+04  energy without entropy=  -0.182336534988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      3.2544: real time      3.2835
    ORTHCH:  cpu time      0.2101: real time      0.2117
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.1502: real time      0.1511
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4254: real time      5.4687

 eigenvalue-minimisations  :  3281
 total energy-change (2. order) :-0.2229106E-02  (-0.2150888E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707695 magnetization       0.0000781

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5641
  0.5641  0.5641

  free energy =  -0.182336757898E+04  energy without entropy=  -0.182336757898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6381: real time      0.6437
  RMM-DIIS:  cpu time      2.5157: real time      2.5370
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4516: real time      4.4860

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1815977E-03  (-0.1705668E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707695 magnetization       0.0000781

  free energy =  -0.182336776058E+04  energy without entropy=  -0.182336776058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7076: real time      1.7220
    FORCOR:  cpu time      1.1903: real time      1.1963
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776058 eV

  energy  without entropy=    -1823.36776058  energy(sigma->0) =    -1823.36776058
 
 d Force =-0.4192758E-06[-0.509E-06,-0.330E-06]  d Energy =-0.3413413E-04 0.337E-04
 d Force =-0.3851664E-03[-0.385E-03,-0.385E-03]  d Ewald  =-0.3851667E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2118


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003541    0.001759
  FORCE total and by dimension    0.030469    0.003534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367761  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367726 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
    WAVPRE:  cpu time      0.4256: real time      0.4905
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.98 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6304: real time      0.6356
     LOOP+:  cpu time     27.4317: real time     27.7266


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1492
    SETDIJ:  cpu time      1.0148: real time      1.0196
     EDDAV:  cpu time      5.2132: real time      5.2554
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1556: real time      0.1569
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.5370: real time      6.5869

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.6013759E-02  (-0.1753575E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711585 magnetization       0.0012430

  free energy =  -0.182336156522E+04  energy without entropy=  -0.182336156522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1800: real time      0.1813
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6446: real time      0.6502
  RMM-DIIS:  cpu time      3.0679: real time      3.0946
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1486: real time      0.1498
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1966: real time      5.2374

 eigenvalue-minimisations  :  3052
 total energy-change (2. order) :-0.4844799E-02  (-0.4843911E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712360 magnetization       0.0006837

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5822
  0.5822

  free energy =  -0.182336641002E+04  energy without entropy=  -0.182336641002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6662: real time      0.7055
  RMM-DIIS:  cpu time      3.0594: real time      3.0859
    ORTHCH:  cpu time      0.1384: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1446
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1717: real time      5.2458

 eigenvalue-minimisations  :  2973
 total energy-change (2. order) :-0.1241982E-02  (-0.1153272E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711310 magnetization       0.0002112

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.5886  0.5886

  free energy =  -0.182336765201E+04  energy without entropy=  -0.182336765201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0113: real time      1.0172
    EDDIAG:  cpu time      0.6348: real time      0.6404
  RMM-DIIS:  cpu time      2.4980: real time      2.5185
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4293: real time      4.4637

 eigenvalue-minimisations  :  2239
 total energy-change (2. order) :-0.1326416E-03  (-0.1156916E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711310 magnetization       0.0002112

  free energy =  -0.182336778465E+04  energy without entropy=  -0.182336778465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7026: real time      1.7159
    FORCOR:  cpu time      1.1909: real time      1.1969
    FORHAR:  cpu time      0.0623: real time      0.0625
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778465 eV

  energy  without entropy=    -1823.36778465  energy(sigma->0) =    -1823.36778465
 
 d Force =-0.4131514E-06[-0.548E-06,-0.278E-06]  d Energy = 0.2406583E-04-0.245E-04
 d Force =-0.3921126E-03[-0.392E-03,-0.392E-03]  d Ewald  =-0.3921126E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2048: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003518    0.001770
  FORCE total and by dimension    0.030652    0.003470
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.4428: real time      0.5008
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135676.34 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6273: real time      0.6325
     LOOP+:  cpu time     26.8219: real time     27.1226


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0148: real time      1.0198
     EDDAV:  cpu time      5.1923: real time      5.2341
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.5063: real time      6.5557

 eigenvalue-minimisations  :  3054
 total energy-change (2. order) : 0.4792325E-02  (-0.2563512E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6722003 magnetization       0.0002982

  free energy =  -0.182336285968E+04  energy without entropy=  -0.182336285968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6493: real time      0.6548
  RMM-DIIS:  cpu time      3.1664: real time      3.1931
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0005: real time      0.0208
    CHARGE:  cpu time      0.1893: real time      0.1905
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3058: real time      5.3667

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.3744173E-02  (-0.3742891E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714435 magnetization       0.0000452

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6018
  0.6018

  free energy =  -0.182336660385E+04  energy without entropy=  -0.182336660385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1488
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6368: real time      0.6423
  RMM-DIIS:  cpu time      3.0850: real time      3.1123
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.1669: real time      5.2081

 eigenvalue-minimisations  :  3086
 total energy-change (2. order) :-0.1102273E-02  (-0.1062026E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711279 magnetization       0.0001432

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5828
  0.5828  0.5828

  free energy =  -0.182336770613E+04  energy without entropy=  -0.182336770613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1470
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6418: real time      0.6472
  RMM-DIIS:  cpu time      2.4047: real time      2.4262
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3421: real time      4.3765

 eigenvalue-minimisations  :  2282
 total energy-change (2. order) :-0.8757343E-04  (-0.8018081E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711279 magnetization       0.0001432

  free energy =  -0.182336779370E+04  energy without entropy=  -0.182336779370E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
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   86       -0.000  -0.000  -0.000  -0.000
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   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
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  108        0.000  -0.000   0.000  -0.000
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  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
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  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
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  132        0.000   0.000  -0.000   0.000
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  135        0.000   0.000   0.000   0.000
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  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
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  149       -0.000  -0.000   0.000  -0.000
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  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
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  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
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  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
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  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
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  197       -0.000  -0.000   0.000  -0.000
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  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7446: real time      1.7584
    FORCOR:  cpu time      1.1906: real time      1.1965
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779370 eV

  energy  without entropy=    -1823.36779370  energy(sigma->0) =    -1823.36779370
 
 d Force =-0.4252519E-06[-0.536E-06,-0.314E-06]  d Energy = 0.9052688E-05-0.948E-05
 d Force =-0.3923662E-03[-0.393E-03,-0.392E-03]  d Ewald  =-0.3923659E-03-0.306E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003472    0.001795
  FORCE total and by dimension    0.031092    0.003443
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.009
    WAVPRE:  cpu time      0.4296: real time      0.4931
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135675.75 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6324
     LOOP+:  cpu time     26.8268: real time     27.1257


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0139: real time      1.0188
     EDDAV:  cpu time      5.0784: real time      5.1195
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1477: real time      0.1485
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.3931: real time      6.4416

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.2036412E-02  (-0.6052463E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719557 magnetization      -0.0005592

  free energy =  -0.182336566972E+04  energy without entropy=  -0.182336566972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1488
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.8347: real time      0.8408
  RMM-DIIS:  cpu time      2.9968: real time      3.0229
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1494: real time      0.1507
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2822: real time      5.3239

 eigenvalue-minimisations  :  3017
 total energy-change (2. order) :-0.1620289E-02  (-0.1619569E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6714866 magnetization      -0.0003814

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6162
  0.6162

  free energy =  -0.182336729000E+04  energy without entropy=  -0.182336729000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6431: real time      0.6487
  RMM-DIIS:  cpu time      2.9700: real time      2.9955
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1479: real time      0.1491
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0595: real time      5.0990

 eigenvalue-minimisations  :  2869
 total energy-change (2. order) :-0.4710974E-03  (-0.4540542E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712205 magnetization      -0.0001382

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121  0.6121

  free energy =  -0.182336776110E+04  energy without entropy=  -0.182336776110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1720: real time      0.1733
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6417: real time      0.6472
  RMM-DIIS:  cpu time      2.2838: real time      2.3029
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2479: real time      4.2799

 eigenvalue-minimisations  :  2027
 total energy-change (2. order) :-0.4516356E-04  (-0.4166222E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712205 magnetization      -0.0001382

  free energy =  -0.182336780626E+04  energy without entropy=  -0.182336780626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7056: real time      1.7197
    FORCOR:  cpu time      1.1906: real time      1.1972
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780626 eV

  energy  without entropy=    -1823.36780626  energy(sigma->0) =    -1823.36780626
 
 d Force =-0.4161531E-06[-0.539E-06,-0.293E-06]  d Energy = 0.1256412E-04-0.130E-04
 d Force =-0.3875083E-03[-0.388E-03,-0.387E-03]  d Ewald  =-0.3875088E-03 0.538E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003532    0.001811
  FORCE total and by dimension    0.031363    0.003512
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.4254: real time      0.4929
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135676.38 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6247: real time      0.6298
     LOOP+:  cpu time     26.4424: real time     26.7670


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1481
    SETDIJ:  cpu time      1.0151: real time      1.0201
     EDDAV:  cpu time      5.2234: real time      5.2673
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5351: real time      6.5865

 eigenvalue-minimisations  :  3234
 total energy-change (2. order) : 0.1084100E-01  (-0.9215590E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708637 magnetization       0.0015763

  free energy =  -0.182335692010E+04  energy without entropy=  -0.182335692010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1540
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6483: real time      0.6539
  RMM-DIIS:  cpu time      3.2324: real time      3.2583
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3283: real time      5.3722

 eigenvalue-minimisations  :  2931
 total energy-change (2. order) :-0.8752193E-02  (-0.8753120E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710788 magnetization       0.0006612

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5351
  0.5351

  free energy =  -0.182336567230E+04  energy without entropy=  -0.182336567230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6424: real time      0.6479
  RMM-DIIS:  cpu time      2.9330: real time      2.9590
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0205: real time      5.0603

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.1830313E-02  (-0.1672355E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711183 magnetization       0.0001346

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5882
  0.5882  0.5882

  free energy =  -0.182336750261E+04  energy without entropy=  -0.182336750261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1493
    SETDIJ:  cpu time      0.9839: real time      1.0184
    EDDIAG:  cpu time      0.7049: real time      0.7108
  RMM-DIIS:  cpu time      2.3478: real time      2.3678
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.4717: real time      4.5351

 eigenvalue-minimisations  :  2122
 total energy-change (2. order) :-0.2447915E-03  (-0.2092814E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713492 magnetization       0.0000690

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  0.7927  0.7927  0.5122

  free energy =  -0.182336774740E+04  energy without entropy=  -0.182336774740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0104: real time      1.0241
    EDDIAG:  cpu time      0.8984: real time      0.9110
  RMM-DIIS:  cpu time      2.1879: real time      2.2054
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3809: real time      4.4269

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5464866E-04  (-0.5092259E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713492 magnetization       0.0000690

  free energy =  -0.182336780205E+04  energy without entropy=  -0.182336780205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7039: real time      1.7169
    FORCOR:  cpu time      1.2287: real time      1.2353
    FORHAR:  cpu time      0.0753: real time      0.0761
    MIXING:  cpu time      0.0030: real time      0.0031
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780205 eV

  energy  without entropy=    -1823.36780205  energy(sigma->0) =    -1823.36780205
 
 d Force =-0.3991959E-06[-0.503E-06,-0.296E-06]  d Energy =-0.4214555E-05 0.382E-05
 d Force =-0.3770327E-03[-0.377E-03,-0.377E-03]  d Ewald  =-0.3770323E-03-0.466E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2453: real time      1.2521


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003615    0.001834
  FORCE total and by dimension    0.031766    0.003599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.96E-06

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
    WAVPRE:  cpu time      0.4369: real time      0.4985
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135676.84 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6251: real time      0.6302
     LOOP+:  cpu time     31.2980: real time     31.6544


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0152: real time      1.0204
     EDDAV:  cpu time      6.3590: real time      6.4077
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.6707: real time      7.7272

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.2004459E-02  (-0.6556996E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717959 magnetization       0.0002970

  free energy =  -0.182336574294E+04  energy without entropy=  -0.182336574294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0223: real time      1.0286
    EDDIAG:  cpu time      0.6801: real time      0.6857
  RMM-DIIS:  cpu time      2.9326: real time      2.9584
    ORTHCH:  cpu time      0.1365: real time      0.1377
       DOS:  cpu time      0.0006: real time      0.0552
    CHARGE:  cpu time      0.1445: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0677: real time      5.1635

 eigenvalue-minimisations  :  2962
 total energy-change (2. order) :-0.1589462E-02  (-0.1589028E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6714557 magnetization       0.0000795

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5895
  0.5895

  free energy =  -0.182336733241E+04  energy without entropy=  -0.182336733241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1468
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6457: real time      0.6511
  RMM-DIIS:  cpu time      2.9435: real time      2.9720
    ORTHCH:  cpu time      0.1348: real time      0.1360
       DOS:  cpu time      0.0006: real time      0.0068
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0303: real time      5.0792

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4258141E-03  (-0.4092678E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712233 magnetization       0.0000063

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942  0.5942

  free energy =  -0.182336775822E+04  energy without entropy=  -0.182336775822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6399: real time      0.6456
  RMM-DIIS:  cpu time      2.2685: real time      2.2887
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2057: real time      4.2388

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.4575857E-04  (-0.4228707E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712233 magnetization       0.0000063

  free energy =  -0.182336780398E+04  energy without entropy=  -0.182336780398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000  -0.000
  153       -0.000   0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0488: real time      0.0493
    FORNL :  cpu time      1.7086: real time      1.7216
    FORCOR:  cpu time      1.1911: real time      1.1978
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780398 eV

  energy  without entropy=    -1823.36780398  energy(sigma->0) =    -1823.36780398
 
 d Force =-0.3734593E-06[-0.489E-06,-0.258E-06]  d Energy = 0.1927569E-05-0.230E-05
 d Force =-0.3639113E-03[-0.364E-03,-0.363E-03]  d Ewald  =-0.3639112E-03-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003618    0.001868
  FORCE total and by dimension    0.032346    0.003607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.96E-06

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.4456: real time      0.6010
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135677.41 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6273: real time      0.6323
     LOOP+:  cpu time     27.4851: real time     27.9210


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0163: real time      1.0212
     EDDAV:  cpu time      7.1247: real time      7.1824
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.4392: real time      8.5044

 eigenvalue-minimisations  :  4830
 total energy-change (2. order) : 0.1174418E+00  (-0.2005477E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6646848 magnetization      -0.0060133

  free energy =  -0.182325031641E+04  energy without entropy=  -0.182325031641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1682
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6445: real time      0.6499
  RMM-DIIS:  cpu time      3.2426: real time      3.2714
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3325: real time      5.3947

 eigenvalue-minimisations  :  3265
 total energy-change (2. order) :-0.9714062E-01  (-0.9714631E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6684491 magnetization       0.0001049

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4783
  0.4783

  free energy =  -0.182334745703E+04  energy without entropy=  -0.182334745703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6395: real time      0.6453
  RMM-DIIS:  cpu time      3.2642: real time      3.2936
    ORTHCH:  cpu time      0.1409: real time      0.1422
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3534: real time      5.3971

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.1745776E-01  (-0.1551736E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6688071 magnetization       0.0008627

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5571
  0.5571  0.5571

  free energy =  -0.182336491479E+04  energy without entropy=  -0.182336491479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6376: real time      0.6432
  RMM-DIIS:  cpu time      2.9889: real time      3.0152
    ORTHCH:  cpu time      0.1373: real time      0.1396
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0708: real time      5.1119

 eigenvalue-minimisations  :  3009
 total energy-change (2. order) :-0.2458659E-02  (-0.2353169E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697768 magnetization       0.0007713

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.6610  0.6610  0.4348

  free energy =  -0.182336737345E+04  energy without entropy=  -0.182336737345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      2.6300: real time      2.6524
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7141: real time      4.7502

 eigenvalue-minimisations  :  2505
 total energy-change (2. order) :-0.3656902E-03  (-0.3556736E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703708 magnetization       0.0006410

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.8357  0.8357  0.4670  0.4670

  free energy =  -0.182336773914E+04  energy without entropy=  -0.182336773914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1785: real time      0.1815
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6346: real time      0.6401
  RMM-DIIS:  cpu time      2.3236: real time      2.3435
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2874: real time      4.3217

 eigenvalue-minimisations  :  2145
 total energy-change (2. order) :-0.5983964E-04  (-0.5655782E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703708 magnetization       0.0006410

  free energy =  -0.182336779898E+04  energy without entropy=  -0.182336779898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0503: real time      0.0504
    FORNL :  cpu time      1.7018: real time      1.7169
    FORCOR:  cpu time      1.1906: real time      1.1966
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779898 eV

  energy  without entropy=    -1823.36779898  energy(sigma->0) =    -1823.36779898
 
 d Force =-0.2984872E-06[-0.363E-06,-0.234E-06]  d Energy =-0.4999180E-05 0.470E-05
 d Force =-0.3447027E-03[-0.345E-03,-0.344E-03]  d Ewald  =-0.3447029E-03 0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003601    0.001901
  FORCE total and by dimension    0.032924    0.003596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
    WAVPRE:  cpu time      0.4365: real time      0.4955
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.00 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6244: real time      0.6300
     LOOP+:  cpu time     38.6627: real time     39.0784


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0145: real time      1.0195
     EDDAV:  cpu time      6.4084: real time      6.4622
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1492: real time      0.1503
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.7249: real time      7.7865

 eigenvalue-minimisations  :  4068
 total energy-change (2. order) : 0.2712196E-01  (-0.1183339E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6665962 magnetization      -0.0025403

  free energy =  -0.182334061717E+04  energy without entropy=  -0.182334061717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.7864: real time      0.8200
  RMM-DIIS:  cpu time      3.2262: real time      3.2735
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1433: real time      0.1442
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4590: real time      5.5481

 eigenvalue-minimisations  :  3284
 total energy-change (2. order) :-0.2169821E-01  (-0.2169156E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696956 magnetization      -0.0002901

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5907
  0.5907

  free energy =  -0.182336231539E+04  energy without entropy=  -0.182336231539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0506: real time      1.0574
    EDDIAG:  cpu time      0.6396: real time      0.6452
  RMM-DIIS:  cpu time      3.4055: real time      3.4359
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5289: real time      5.5748

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.4653581E-02  (-0.4374776E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708973 magnetization       0.0003092

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695  0.6695

  free energy =  -0.182336696897E+04  energy without entropy=  -0.182336696897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1716: real time      0.1729
    SETDIJ:  cpu time      1.0113: real time      1.0163
    EDDIAG:  cpu time      0.7389: real time      0.7446
  RMM-DIIS:  cpu time      2.7568: real time      2.7824
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9638: real time      5.0034

 eigenvalue-minimisations  :  2693
 total energy-change (2. order) :-0.6711811E-03  (-0.6278475E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713177 magnetization       0.0002410

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8318
  0.9494  0.9494  0.5964

  free energy =  -0.182336764015E+04  energy without entropy=  -0.182336764015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1537
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6360: real time      0.6415
  RMM-DIIS:  cpu time      2.5036: real time      2.5255
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4427: real time      4.4776

 eigenvalue-minimisations  :  2363
 total energy-change (2. order) :-0.1436155E-03  (-0.1405937E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713177 magnetization       0.0002410

  free energy =  -0.182336778377E+04  energy without entropy=  -0.182336778377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0501: real time      0.0504
    FORNL :  cpu time      1.7048: real time      1.7181
    FORCOR:  cpu time      1.2075: real time      1.2136
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778377 eV

  energy  without entropy=    -1823.36778377  energy(sigma->0) =    -1823.36778377
 
 d Force =-0.2100980E-06[-0.322E-06,-0.982E-07]  d Energy =-0.1521341E-04 0.150E-04
 d Force =-0.3235273E-03[-0.324E-03,-0.323E-03]  d Ewald  =-0.3235272E-03-0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2503: real time      1.2571


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003595    0.001921
  FORCE total and by dimension    0.033265    0.003595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.10E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.4386: real time      0.5247
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.67 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6250: real time      0.6302
     LOOP+:  cpu time     33.6536: real time     34.0564


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1472
    SETDIJ:  cpu time      1.0163: real time      1.0214
     EDDAV:  cpu time      6.4057: real time      6.4598
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.7174: real time      7.7793

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) : 0.3471720E-01  (-0.1580338E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698865 magnetization      -0.0012284

  free energy =  -0.182333292295E+04  energy without entropy=  -0.182333292295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6491: real time      0.6546
  RMM-DIIS:  cpu time      3.1602: real time      3.1887
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2591: real time      5.3015

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) :-0.2794514E-01  (-0.2794334E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698874 magnetization      -0.0005842

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5735
  0.5735

  free energy =  -0.182336086810E+04  energy without entropy=  -0.182336086810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6352: real time      0.6406
  RMM-DIIS:  cpu time      3.3369: real time      3.3657
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4152: real time      5.4576

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.6137423E-02  (-0.5750940E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701725 magnetization      -0.0002932

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6283
  0.6283  0.6283

  free energy =  -0.182336700552E+04  energy without entropy=  -0.182336700552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6395: real time      0.6450
  RMM-DIIS:  cpu time      2.8987: real time      2.9230
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9835: real time      5.0216

 eigenvalue-minimisations  :  2716
 total energy-change (2. order) :-0.6764626E-03  (-0.6225721E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708007 magnetization      -0.0001075

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  0.8743  0.8743  0.5666

  free energy =  -0.182336768198E+04  energy without entropy=  -0.182336768198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1492
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6357: real time      0.6412
  RMM-DIIS:  cpu time      2.5366: real time      2.5576
    ORTHCH:  cpu time      0.1711: real time      0.1723
       DOS:  cpu time      0.1553: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      4.6599: real time      4.6945

 eigenvalue-minimisations  :  2283
 total energy-change (2. order) :-0.1098807E-03  (-0.1054952E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708007 magnetization      -0.0001075

  free energy =  -0.182336779186E+04  energy without entropy=  -0.182336779186E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.2888: real time      0.2902
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.8175: real time      1.8324
    FORCOR:  cpu time      1.1907: real time      1.1969
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779186 eV

  energy  without entropy=    -1823.36779186  energy(sigma->0) =    -1823.36779186
 
 d Force =-0.1685184E-06[-0.279E-06,-0.583E-07]  d Energy = 0.8099669E-05-0.827E-05
 d Force =-0.2982214E-03[-0.299E-03,-0.298E-03]  d Ewald  =-0.2982216E-03 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2048: real time      1.2114


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003607    0.001954
  FORCE total and by dimension    0.033851    0.003601
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time     12.5510: real time     13.0363
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135678.89 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6599: real time      0.6651
     LOOP+:  cpu time     46.1030: real time     46.8664


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0167: real time      1.0217
     EDDAV:  cpu time      5.1152: real time      5.1610
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.4293: real time      6.4825

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3016496E-02  (-0.1051981E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717414 magnetization      -0.0002363

  free energy =  -0.182336466549E+04  energy without entropy=  -0.182336466549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1795: real time      0.1809
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6489: real time      0.6545
  RMM-DIIS:  cpu time      3.1560: real time      3.1839
    ORTHCH:  cpu time      0.1431: real time      0.1442
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1437: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2880: real time      5.3300

 eigenvalue-minimisations  :  3171
 total energy-change (2. order) :-0.2401019E-02  (-0.2398790E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711217 magnetization      -0.0001642

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.182336706651E+04  energy without entropy=  -0.182336706651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      1.0131: real time      1.0186
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      3.1396: real time      3.1669
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.2240: real time      5.2654

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.6770921E-03  (-0.6651549E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708542 magnetization      -0.0001255

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5713
  0.5713  0.5713

  free energy =  -0.182336774360E+04  energy without entropy=  -0.182336774360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1695
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.8522: real time      0.8645
  RMM-DIIS:  cpu time      2.3511: real time      2.3715
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.5029: real time      4.5633

 eigenvalue-minimisations  :  2187
 total energy-change (2. order) :-0.5520231E-04  (-0.5362247E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708542 magnetization      -0.0001255

  free energy =  -0.182336779880E+04  energy without entropy=  -0.182336779880E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0496: real time      0.0499
    FORNL :  cpu time      1.7381: real time      1.7523
    FORCOR:  cpu time      1.1918: real time      1.1978
    FORHAR:  cpu time      0.0608: real time      0.0612
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779880 eV

  energy  without entropy=    -1823.36779880  energy(sigma->0) =    -1823.36779880
 
 d Force =-0.9553178E-07[-0.183E-06,-0.791E-08]  d Energy = 0.6936752E-05-0.703E-05
 d Force =-0.2693959E-03[-0.270E-03,-0.269E-03]  d Ewald  =-0.2693963E-03 0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004656    0.001983
  FORCE total and by dimension    0.034347    0.004620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.97E-06

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.962
    WAVPRE:  cpu time      0.4388: real time      0.4930
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135677.47 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6325
     LOOP+:  cpu time     26.9553: real time     27.2445


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1504
    SETDIJ:  cpu time      1.0158: real time      1.0209
     EDDAV:  cpu time      7.1634: real time      7.2226
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      8.4779: real time      8.5448

 eigenvalue-minimisations  :  4794
 total energy-change (2. order) : 0.6000121E-01  (-0.2322812E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711931 magnetization       0.0015728

  free energy =  -0.182330774239E+04  energy without entropy=  -0.182330774239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6519: real time      0.6574
  RMM-DIIS:  cpu time      3.2531: real time      3.2806
    ORTHCH:  cpu time      0.1547: real time      0.1719
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3685: real time      5.4259

 eigenvalue-minimisations  :  3301
 total energy-change (2. order) :-0.4934841E-01  (-0.4935356E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699786 magnetization      -0.0006431

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4684
  0.4684

  free energy =  -0.182335709080E+04  energy without entropy=  -0.182335709080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0118: real time      1.0176
    EDDIAG:  cpu time      0.6373: real time      0.6431
  RMM-DIIS:  cpu time      3.5211: real time      3.5539
    ORTHCH:  cpu time      0.1365: real time      0.1377
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6025: real time      5.6503

 eigenvalue-minimisations  :  3564
 total energy-change (2. order) :-0.8992342E-02  (-0.8496118E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6688979 magnetization      -0.0011421

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5337
  0.5337  0.5337

  free energy =  -0.182336608314E+04  energy without entropy=  -0.182336608314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0113: real time      1.0163
    EDDIAG:  cpu time      0.7785: real time      0.7856
  RMM-DIIS:  cpu time      2.9482: real time      2.9739
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1704: real time      5.2115

 eigenvalue-minimisations  :  2911
 total energy-change (2. order) :-0.1542548E-02  (-0.1520351E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695606 magnetization      -0.0007331

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.6311  0.6311  0.4212

  free energy =  -0.182336762569E+04  energy without entropy=  -0.182336762569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1463
    SETDIJ:  cpu time      1.0139: real time      1.0196
    EDDIAG:  cpu time      0.6356: real time      0.6410
  RMM-DIIS:  cpu time      2.6113: real time      2.6334
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5437: real time      4.5791

 eigenvalue-minimisations  :  2486
 total energy-change (2. order) :-0.1649838E-03  (-0.1657412E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695606 magnetization      -0.0007331

  free energy =  -0.182336779067E+04  energy without entropy=  -0.182336779067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1427: real time      0.1446
    FORLOC:  cpu time      0.0504: real time      0.0507
    FORNL :  cpu time      1.7068: real time      1.7206
    FORCOR:  cpu time      1.1889: real time      1.1949
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779067 eV

  energy  without entropy=    -1823.36779067  energy(sigma->0) =    -1823.36779067
 
 d Force =-0.3876788E-07[-0.164E-06, 0.861E-07]  d Energy =-0.8130963E-05 0.809E-05
 d Force =-0.2369112E-03[-0.238E-03,-0.236E-03]  d Ewald  =-0.2369107E-03-0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004719    0.002053
  FORCE total and by dimension    0.035561    0.004646
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.4382: real time      0.4918
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135676.33 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6262: real time      0.6314
     LOOP+:  cpu time     34.6372: real time     34.9840


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1491
    SETDIJ:  cpu time      1.0152: real time      1.0202
     EDDAV:  cpu time      5.2070: real time      5.2494
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1455
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.5176: real time      6.5676

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1616885E-01  (-0.2137598E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6694204 magnetization       0.0013855

  free energy =  -0.182335145684E+04  energy without entropy=  -0.182335145684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1749: real time      0.1763
    SETDIJ:  cpu time      1.0123: real time      1.0179
    EDDIAG:  cpu time      0.7051: real time      0.7106
  RMM-DIIS:  cpu time      3.1945: real time      3.2228
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1480: real time      0.1489
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3762: real time      5.4189

 eigenvalue-minimisations  :  3214
 total energy-change (2. order) :-0.1256916E-01  (-0.1256635E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704754 magnetization       0.0005437

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5968
  0.5968

  free energy =  -0.182336402599E+04  energy without entropy=  -0.182336402599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6506: real time      0.6561
  RMM-DIIS:  cpu time      3.3920: real time      3.4216
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4863: real time      5.5297

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.3386005E-02  (-0.3221504E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708151 magnetization       0.0001484

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6450
  0.6450  0.6450

  free energy =  -0.182336741200E+04  energy without entropy=  -0.182336741200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1587: real time      0.1639
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6384: real time      0.6440
  RMM-DIIS:  cpu time      2.7238: real time      2.7493
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8199: real time      4.8629

 eigenvalue-minimisations  :  2658
 total energy-change (2. order) :-0.3195230E-03  (-0.2994919E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712930 magnetization       0.0000551

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8298
  0.9490  0.9490  0.5913

  free energy =  -0.182336773152E+04  energy without entropy=  -0.182336773152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0123: real time      1.0171
    EDDIAG:  cpu time      0.6364: real time      0.6421
  RMM-DIIS:  cpu time      2.3886: real time      2.4094
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.3221: real time      4.3555

 eigenvalue-minimisations  :  2215
 total energy-change (2. order) :-0.6546382E-04  (-0.6461992E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712930 magnetization       0.0000551

  free energy =  -0.182336779699E+04  energy without entropy=  -0.182336779699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1439
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7613: real time      1.7745
    FORCOR:  cpu time      1.1905: real time      1.1969
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779699 eV

  energy  without entropy=    -1823.36779699  energy(sigma->0) =    -1823.36779699
 
 d Force =-0.1372669E-08[-0.118E-06, 0.115E-06]  d Energy = 0.6315960E-05-0.632E-05
 d Force =-0.2012990E-03[-0.202E-03,-0.200E-03]  d Ewald  =-0.2012995E-03 0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004675    0.002100
  FORCE total and by dimension    0.036373    0.004648
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
    WAVPRE:  cpu time      0.4403: real time      0.4987
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135676.43 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6266: real time      0.6317
     LOOP+:  cpu time     32.0536: real time     32.3729


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1514
    SETDIJ:  cpu time      1.0158: real time      1.0204
     EDDAV:  cpu time      6.4289: real time      6.4802
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1542: real time      0.1552
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.7544: real time      7.8130

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.2490816E-01  (-0.5986232E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6746054 magnetization       0.0010445

  free energy =  -0.182334282336E+04  energy without entropy=  -0.182334282336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6544: real time      0.6598
  RMM-DIIS:  cpu time      3.1754: real time      3.2031
    ORTHCH:  cpu time      0.1404: real time      0.1417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2813: real time      5.3226

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.1967046E-01  (-0.1967644E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715063 magnetization       0.0013669

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5557
  0.5557

  free energy =  -0.182336249382E+04  energy without entropy=  -0.182336249382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0466: real time      1.0520
    EDDIAG:  cpu time      0.6963: real time      0.7136
  RMM-DIIS:  cpu time      3.2786: real time      3.3074
    ORTHCH:  cpu time      0.1906: real time      0.1920
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5081: real time      5.5632

 eigenvalue-minimisations  :  3281
 total energy-change (2. order) :-0.4698728E-02  (-0.4562174E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701341 magnetization       0.0008989

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.6073  0.6073

  free energy =  -0.182336719255E+04  energy without entropy=  -0.182336719255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6404: real time      0.6458
  RMM-DIIS:  cpu time      2.6404: real time      2.6643
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7249: real time      4.7623

 eigenvalue-minimisations  :  2571
 total energy-change (2. order) :-0.5589328E-03  (-0.5509855E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704611 magnetization       0.0004498

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7533
  0.8518  0.8518  0.5563

  free energy =  -0.182336775148E+04  energy without entropy=  -0.182336775148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1517
    SETDIJ:  cpu time      1.0096: real time      1.0224
    EDDIAG:  cpu time      0.7557: real time      0.7617
  RMM-DIIS:  cpu time      2.3437: real time      2.3639
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3952: real time      4.4387

 eigenvalue-minimisations  :  2215
 total energy-change (2. order) :-0.5323760E-04  (-0.5392342E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704611 magnetization       0.0004498

  free energy =  -0.182336780472E+04  energy without entropy=  -0.182336780472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7054: real time      1.7198
    FORCOR:  cpu time      1.1899: real time      1.1956
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780472 eV

  energy  without entropy=    -1823.36780472  energy(sigma->0) =    -1823.36780472
 
 d Force = 0.3428020E-07[-0.941E-07, 0.163E-06]  d Energy = 0.7729956E-05-0.770E-05
 d Force =-0.1606945E-03[-0.162E-03,-0.160E-03]  d Ewald  =-0.1606942E-03-0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004814    0.002113
  FORCE total and by dimension    0.036597    0.004771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.4301: real time      0.4862
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135676.84 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6264: real time      0.6315
     LOOP+:  cpu time     33.1260: real time     33.4650


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1498
    SETDIJ:  cpu time      1.0148: real time      1.0195
     EDDAV:  cpu time      5.2770: real time      5.3193
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5886: real time      6.6396

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.3328298E-02  (-0.1496587E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718606 magnetization      -0.0000344

  free energy =  -0.182336442318E+04  energy without entropy=  -0.182336442318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1673: real time      0.1685
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6558: real time      0.6613
  RMM-DIIS:  cpu time      3.2432: real time      3.2754
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3654: real time      5.4108

 eigenvalue-minimisations  :  3289
 total energy-change (2. order) :-0.2686478E-02  (-0.2686447E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712345 magnetization       0.0000392

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5955
  0.5955

  free energy =  -0.182336710966E+04  energy without entropy=  -0.182336710966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1820: real time      0.1862
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6335: real time      0.6392
  RMM-DIIS:  cpu time      3.2282: real time      3.2642
    ORTHCH:  cpu time      0.1371: real time      0.1413
       DOS:  cpu time      0.0006: real time      0.0099
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3397: real time      5.4050

 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.6320095E-03  (-0.6075942E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710912 magnetization       0.0000361

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5696
  0.5696  0.5696

  free energy =  -0.182336774167E+04  energy without entropy=  -0.182336774167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6376: real time      0.6433
  RMM-DIIS:  cpu time      2.3709: real time      2.3929
    ORTHCH:  cpu time      0.1533: real time      0.1545
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.3229: real time      4.3580

 eigenvalue-minimisations  :  2206
 total energy-change (2. order) :-0.5805278E-04  (-0.5341205E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710912 magnetization       0.0000361

  free energy =  -0.182336779972E+04  energy without entropy=  -0.182336779972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1453: real time      0.1462
    FORLOC:  cpu time      0.0507: real time      0.0509
    FORNL :  cpu time      1.7053: real time      1.7191
    FORCOR:  cpu time      1.1894: real time      1.1955
    FORHAR:  cpu time      0.0626: real time      0.0629
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779972 eV

  energy  without entropy=    -1823.36779972  energy(sigma->0) =    -1823.36779972
 
 d Force = 0.9638320E-07[ 0.131E-07, 0.180E-06]  d Energy =-0.4995964E-05 0.509E-05
 d Force =-0.1185758E-03[-0.120E-03,-0.118E-03]  d Ewald  =-0.1185756E-03-0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2009: real time      1.2113


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004830    0.002118
  FORCE total and by dimension    0.036680    0.004781
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.982
    WAVPRE:  cpu time      0.4333: real time      0.4918
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135677.55 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6393: real time      0.6445
     LOOP+:  cpu time     27.0982: real time     27.4074


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1486
    SETDIJ:  cpu time      1.0148: real time      1.0198
     EDDAV:  cpu time      6.6395: real time      6.6950
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1457: real time      0.1465
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.9518: real time      8.0147

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.8991466E-02  (-0.2233262E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709066 magnetization       0.0000749

  free energy =  -0.182335875020E+04  energy without entropy=  -0.182335875020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6511: real time      0.6568
  RMM-DIIS:  cpu time      3.1079: real time      3.1355
    ORTHCH:  cpu time      0.1390: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.2499: real time      0.2512
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      5.3141: real time      5.3561

 eigenvalue-minimisations  :  3163
 total energy-change (2. order) :-0.6869340E-02  (-0.6871271E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708660 magnetization      -0.0002763

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5254
  0.5254

  free energy =  -0.182336561954E+04  energy without entropy=  -0.182336561954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6376: real time      0.6431
  RMM-DIIS:  cpu time      3.2676: real time      3.2995
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3502: real time      5.3959

 eigenvalue-minimisations  :  3225
 total energy-change (2. order) :-0.1991936E-02  (-0.1869283E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706379 magnetization      -0.0001383

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5307
  0.5307  0.5307

  free energy =  -0.182336761148E+04  energy without entropy=  -0.182336761148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6397: real time      0.6453
  RMM-DIIS:  cpu time      2.4863: real time      2.5080
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4232: real time      4.4579

 eigenvalue-minimisations  :  2341
 total energy-change (2. order) :-0.1563402E-03  (-0.1337596E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706379 magnetization      -0.0001383

  free energy =  -0.182336776782E+04  energy without entropy=  -0.182336776782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7266: real time      1.7438
    FORCOR:  cpu time      1.1911: real time      1.1974
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776782 eV

  energy  without entropy=    -1823.36776782  energy(sigma->0) =    -1823.36776782
 
 d Force = 0.2054757E-06[ 0.124E-06, 0.287E-06]  d Energy =-0.3190225E-04 0.321E-04
 d Force =-0.7436510E-04[-0.755E-04,-0.732E-04]  d Ewald  =-0.7436547E-04 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004778    0.002116
  FORCE total and by dimension    0.036644    0.004711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367768  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
    WAVPRE:  cpu time      0.4321: real time      0.4900
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135677.95 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6260: real time      0.6311
     LOOP+:  cpu time     28.5274: real time     28.8512


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0154: real time      1.0204
     EDDAV:  cpu time      7.4564: real time      7.5218
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1506: real time      0.1516
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.7749: real time      8.8478

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.3963780E+00  (-0.1848702E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6484392 magnetization      -0.0238231

  free energy =  -0.182297123349E+04  energy without entropy=  -0.182297123349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6504: real time      0.6560
  RMM-DIIS:  cpu time      3.3357: real time      3.3642
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4327: real time      5.4750

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.3115402E+00  (-0.3115871E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6610472 magnetization      -0.0072149

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4723
  0.4723

  free energy =  -0.182328277372E+04  energy without entropy=  -0.182328277372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2365: real time      0.2383
    SETDIJ:  cpu time      1.0259: real time      1.0355
    EDDIAG:  cpu time      0.6417: real time      0.6472
  RMM-DIIS:  cpu time      3.6248: real time      3.6602
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8141: real time      5.8684

 eigenvalue-minimisations  :  3699
 total energy-change (2. order) :-0.7804846E-01  (-0.6641858E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6662608 magnetization      -0.0012466

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938  0.5938

  free energy =  -0.182336082218E+04  energy without entropy=  -0.182336082218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1689: real time      0.1762
    SETDIJ:  cpu time      1.0149: real time      1.0195
    EDDIAG:  cpu time      0.6409: real time      0.6461
  RMM-DIIS:  cpu time      3.2377: real time      3.2665
    ORTHCH:  cpu time      0.1404: real time      0.1414
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1653: real time      0.1663
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3718: real time      5.4200

 eigenvalue-minimisations  :  3271
 total energy-change (2. order) :-0.5979029E-02  (-0.5374893E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692929 magnetization       0.0001286

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6113
  0.6879  0.6879  0.4581

  free energy =  -0.182336680121E+04  energy without entropy=  -0.182336680121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1937: real time      0.1950
    SETDIJ:  cpu time      1.0146: real time      1.0191
    EDDIAG:  cpu time      0.6412: real time      0.6469
  RMM-DIIS:  cpu time      2.8594: real time      2.8840
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9934: real time      5.0315

 eigenvalue-minimisations  :  2873
 total energy-change (2. order) :-0.8362634E-03  (-0.8048075E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701817 magnetization       0.0002926

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.8382  0.8382  0.4856  0.4856

  free energy =  -0.182336763747E+04  energy without entropy=  -0.182336763747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1513
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6418: real time      0.6472
  RMM-DIIS:  cpu time      2.5023: real time      2.5245
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4471: real time      4.4816

 eigenvalue-minimisations  :  2430
 total energy-change (2. order) :-0.1358919E-03  (-0.1250641E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701817 magnetization       0.0002926

  free energy =  -0.182336777336E+04  energy without entropy=  -0.182336777336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.450   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.002
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7619: real time      1.7758
    FORCOR:  cpu time      1.1919: real time      1.1975
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777336 eV

  energy  without entropy=    -1823.36777336  energy(sigma->0) =    -1823.36777336
 
 d Force = 0.2491044E-06[ 0.103E-06, 0.395E-06]  d Energy = 0.5542759E-05-0.529E-05
 d Force =-0.2933232E-04[-0.306E-04,-0.281E-04]  d Ewald  =-0.2933208E-04-0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004850    0.002111
  FORCE total and by dimension    0.036570    0.004772
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367773  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.921 BETA=-0.931
    WAVPRE:  cpu time      0.4397: real time      0.4923
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135678.36 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6326
     LOOP+:  cpu time     40.3681: real time     40.7644


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1499
    SETDIJ:  cpu time      1.0170: real time      1.0218
     EDDAV:  cpu time      6.7751: real time      6.8396
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1477: real time      0.1487
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.0959: real time      8.1677

 eigenvalue-minimisations  :  4380
 total energy-change (2. order) : 0.2031281E-01  (-0.3600761E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6684140 magnetization      -0.0014254

  free energy =  -0.182334732466E+04  energy without entropy=  -0.182334732466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1652: real time      0.1680
    SETDIJ:  cpu time      1.0160: real time      1.0207
    EDDIAG:  cpu time      0.6464: real time      0.6518
  RMM-DIIS:  cpu time      3.3121: real time      3.3415
    ORTHCH:  cpu time      0.1400: real time      0.1414
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4282: real time      5.4730

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.1600778E-01  (-0.1599251E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700548 magnetization      -0.0000375

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.182336333244E+04  energy without entropy=  -0.182336333244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0142: real time      1.0189
    EDDIAG:  cpu time      0.6397: real time      0.6450
  RMM-DIIS:  cpu time      3.5879: real time      3.6229
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6729: real time      5.7212

 eigenvalue-minimisations  :  3692
 total energy-change (2. order) :-0.3930203E-02  (-0.3634973E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709160 magnetization       0.0002731

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0823
  1.5318  0.6327

  free energy =  -0.182336726265E+04  energy without entropy=  -0.182336726265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6350: real time      0.6405
  RMM-DIIS:  cpu time      2.8713: real time      2.8957
    ORTHCH:  cpu time      0.1364: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9535: real time      4.9944

 eigenvalue-minimisations  :  2861
 total energy-change (2. order) :-0.4292013E-03  (-0.3773234E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719995 magnetization       0.0001480

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  2.1069  0.6544  0.6274

  free energy =  -0.182336769185E+04  energy without entropy=  -0.182336769185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.7521: real time      0.7578
  RMM-DIIS:  cpu time      2.4569: real time      2.4779
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5068: real time      4.5404

 eigenvalue-minimisations  :  2395
 total energy-change (2. order) :-0.9809168E-04  (-0.8992864E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6719995 magnetization       0.0001480

  free energy =  -0.182336778994E+04  energy without entropy=  -0.182336778994E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7051: real time      1.7180
    FORCOR:  cpu time      1.1917: real time      1.1975
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778994 eV

  energy  without entropy=    -1823.36778994  energy(sigma->0) =    -1823.36778994
 
 d Force = 0.2368743E-06[ 0.101E-06, 0.372E-06]  d Energy = 0.1657951E-04-0.163E-04
 d Force = 0.1686986E-04[ 0.156E-04, 0.182E-04]  d Ewald  = 0.1687027E-04-0.407E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004722    0.002080
  FORCE total and by dimension    0.036035    0.004645
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.886 BETA=-0.892
    WAVPRE:  cpu time      0.5029: real time      0.5380
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.75 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6247: real time      0.6296
     LOOP+:  cpu time     34.1952: real time     34.5125


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1511
    SETDIJ:  cpu time      1.0191: real time      1.0239
     EDDAV:  cpu time      5.4962: real time      5.5434
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.8137: real time      6.8682

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) : 0.1933477E-01  (-0.2457407E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6731897 magnetization      -0.0009579

  free energy =  -0.182334835708E+04  energy without entropy=  -0.182334835708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1737
    SETDIJ:  cpu time      1.0124: real time      1.0179
    EDDIAG:  cpu time      0.6495: real time      0.6551
  RMM-DIIS:  cpu time      3.2777: real time      3.3061
    ORTHCH:  cpu time      0.1394: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1484: real time      0.1496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3811: real time      5.4464

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1515000E-01  (-0.1515341E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709369 magnetization      -0.0010256

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560

  free energy =  -0.182336350709E+04  energy without entropy=  -0.182336350709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.1115: real time      1.1171
    EDDIAG:  cpu time      1.6229: real time      1.6326
  RMM-DIIS:  cpu time      3.4842: real time      3.5174
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6510: real time      6.7025

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.3858806E-02  (-0.3647810E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698259 magnetization      -0.0004693

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0334
  1.4325  0.6342

  free energy =  -0.182336736589E+04  energy without entropy=  -0.182336736589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6729: real time      0.6786
  RMM-DIIS:  cpu time      3.2538: real time      3.2799
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3706: real time      5.4106

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3589717E-03  (-0.3385348E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716105 magnetization      -0.0000801

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1350
  2.1183  0.6433  0.6433

  free energy =  -0.182336772486E+04  energy without entropy=  -0.182336772486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0119: real time      1.0168
    EDDIAG:  cpu time      0.6388: real time      0.6442
  RMM-DIIS:  cpu time      2.4784: real time      2.5002
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4142: real time      4.4486

 eigenvalue-minimisations  :  2357
 total energy-change (2. order) :-0.7493731E-04  (-0.7220006E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716105 magnetization      -0.0000801

  free energy =  -0.182336779980E+04  energy without entropy=  -0.182336779980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      1.8186: real time      1.8323
    FORCOR:  cpu time      1.1887: real time      1.1947
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779980 eV

  energy  without entropy=    -1823.36779980  energy(sigma->0) =    -1823.36779980
 
 d Force = 0.2420884E-06[ 0.134E-06, 0.350E-06]  d Energy = 0.9861236E-05-0.962E-05
 d Force = 0.6149003E-04[ 0.601E-04, 0.629E-04]  d Ewald  = 0.6148941E-04 0.626E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004678    0.002068
  FORCE total and by dimension    0.035823    0.004572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0016: real time      0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.984
    WAVPRE:  cpu time      0.4533: real time      0.5168
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.66 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6288: real time      0.6339
     LOOP+:  cpu time     34.2334: real time     34.5877


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1470
    SETDIJ:  cpu time      1.0160: real time      1.0210
     EDDAV:  cpu time      7.0030: real time      7.0629
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.3137: real time      8.3811

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.6440900E-01  (-0.2562497E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6722997 magnetization       0.0004400

  free energy =  -0.182330331587E+04  energy without entropy=  -0.182330331587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0147: real time      1.0197
    EDDIAG:  cpu time      0.6479: real time      0.6533
  RMM-DIIS:  cpu time      3.2527: real time      3.2816
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3492: real time      5.3918

 eigenvalue-minimisations  :  3351
 total energy-change (2. order) :-0.5377952E-01  (-0.5378354E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701909 magnetization       0.0027940

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5093
  0.5093

  free energy =  -0.182335709539E+04  energy without entropy=  -0.182335709539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      3.4415: real time      3.4727
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5264: real time      5.5714

 eigenvalue-minimisations  :  3441
 total energy-change (2. order) :-0.8937914E-02  (-0.8296998E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6689234 magnetization       0.0021728

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975  0.5975

  free energy =  -0.182336603330E+04  energy without entropy=  -0.182336603330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6381: real time      0.6437
  RMM-DIIS:  cpu time      2.9821: real time      3.0079
    ORTHCH:  cpu time      0.1424: real time      0.1436
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0710: real time      5.1105

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1543750E-02  (-0.1493508E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696054 magnetization       0.0013209

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7380
  0.8483  0.8483  0.5175

  free energy =  -0.182336757705E+04  energy without entropy=  -0.182336757705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0313: real time      1.0413
    EDDIAG:  cpu time      0.6388: real time      0.6442
  RMM-DIIS:  cpu time      2.6189: real time      2.6450
    ORTHCH:  cpu time      0.1481: real time      0.1492
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5841: real time      4.6280

 eigenvalue-minimisations  :  2517
 total energy-change (2. order) :-0.1994740E-03  (-0.1991276E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696054 magnetization       0.0013209

  free energy =  -0.182336777653E+04  energy without entropy=  -0.182336777653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001   0.000   0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1426
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7015: real time      1.7186
    FORCOR:  cpu time      1.1905: real time      1.1965
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777653 eV

  energy  without entropy=    -1823.36777653  energy(sigma->0) =    -1823.36777653
 
 d Force = 0.2615748E-06[ 0.145E-06, 0.379E-06]  d Energy =-0.2327365E-04 0.235E-04
 d Force = 0.1057382E-03[ 0.104E-03, 0.107E-03]  d Ewald  = 0.1057386E-03-0.386E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2041: real time      1.2115


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004550    0.002064
  FORCE total and by dimension    0.035745    0.004441
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367777  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time     12.6637: real time     13.1412
    FEWALD:  cpu time      0.0130: real time      0.0131

 real space projection operators:
  total allocation   :     135678.52 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6590: real time      0.6641
     LOOP+:  cpu time     46.5750: real time     47.3489


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1506
    SETDIJ:  cpu time      1.0158: real time      1.0207
     EDDAV:  cpu time      6.6784: real time      6.7339
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.9942: real time      8.0572

 eigenvalue-minimisations  :  4386
 total energy-change (2. order) : 0.4721870E-01  (-0.6623379E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717327 magnetization       0.0023925

  free energy =  -0.182332035835E+04  energy without entropy=  -0.182332035835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1670: real time      0.1683
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6534: real time      0.6590
  RMM-DIIS:  cpu time      3.2550: real time      3.2829
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3748: real time      5.4167

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.3893248E-01  (-0.3894146E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708530 magnetization       0.0000802

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4772
  0.4772

  free energy =  -0.182335929083E+04  energy without entropy=  -0.182335929083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0126: real time      1.0180
    EDDIAG:  cpu time      0.6406: real time      0.6462
  RMM-DIIS:  cpu time      3.5069: real time      3.5368
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5933: real time      5.6374

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.7576614E-02  (-0.7190180E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697664 magnetization      -0.0002761

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5502
  0.5502  0.5502

  free energy =  -0.182336686744E+04  energy without entropy=  -0.182336686744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6410: real time      0.6466
  RMM-DIIS:  cpu time      2.9452: real time      2.9706
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0310: real time      5.0699

 eigenvalue-minimisations  :  2945
 total energy-change (2. order) :-0.8094991E-03  (-0.7859467E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704589 magnetization      -0.0003009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6995  0.6995  0.4677

  free energy =  -0.182336767694E+04  energy without entropy=  -0.182336767694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6413: real time      0.6467
  RMM-DIIS:  cpu time      2.5285: real time      2.5506
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4677: real time      4.5025

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) :-0.1177079E-03  (-0.1166104E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704589 magnetization      -0.0003009

  free energy =  -0.182336779465E+04  energy without entropy=  -0.182336779465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.001
 
    CHARGE:  cpu time      0.1487: real time      0.1497
    FORLOC:  cpu time      0.0678: real time      0.0680
    FORNL :  cpu time      1.7526: real time      1.7709
    FORCOR:  cpu time      1.1923: real time      1.1985
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779465 eV

  energy  without entropy=    -1823.36779465  energy(sigma->0) =    -1823.36779465
 
 d Force = 0.2958806E-06[ 0.200E-06, 0.392E-06]  d Energy = 0.1812027E-04-0.178E-04
 d Force = 0.1498542E-03[ 0.148E-03, 0.151E-03]  d Ewald  = 0.1498538E-03 0.393E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004505    0.002042
  FORCE total and by dimension    0.035376    0.004376
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.964
    WAVPRE:  cpu time      0.4362: real time      0.4925
    FEWALD:  cpu time      0.0066: real time      0.0066

 real space projection operators:
  total allocation   :     135677.70 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6265: real time      0.6316
     LOOP+:  cpu time     34.0084: real time     34.3550


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1594
    SETDIJ:  cpu time      1.0160: real time      1.0209
     EDDAV:  cpu time      5.3866: real time      5.4470
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7102: real time      6.7782

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1462476E-01  (-0.1448565E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717608 magnetization       0.0001141

  free energy =  -0.182335305218E+04  energy without entropy=  -0.182335305218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1507
    SETDIJ:  cpu time      1.0191: real time      1.0262
    EDDIAG:  cpu time      0.6532: real time      0.6588
  RMM-DIIS:  cpu time      3.2096: real time      3.2369
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1479: real time      0.1489
    MIXING:  cpu time      0.0025: real time      0.0095
    --------------------------------------------
      LOOP:  cpu time      5.3193: real time      5.3696

 eigenvalue-minimisations  :  3303
 total energy-change (2. order) :-0.1128892E-01  (-0.1128877E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704372 magnetization       0.0006595

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5664
  0.5664

  free energy =  -0.182336434110E+04  energy without entropy=  -0.182336434110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1625
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6875: real time      0.6933
  RMM-DIIS:  cpu time      3.5094: real time      3.5395
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6517: real time      5.6999

 eigenvalue-minimisations  :  3483
 total energy-change (2. order) :-0.3169361E-02  (-0.3078277E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696914 magnetization       0.0002550

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5518
  0.5518  0.5518

  free energy =  -0.182336751046E+04  energy without entropy=  -0.182336751046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0119: real time      1.0169
    EDDIAG:  cpu time      0.6376: real time      0.6430
  RMM-DIIS:  cpu time      2.6763: real time      2.6997
    ORTHCH:  cpu time      0.1381: real time      0.1398
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7601: real time      4.7976

 eigenvalue-minimisations  :  2610
 total energy-change (2. order) :-0.2437415E-03  (-0.2316765E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703755 magnetization       0.0001891

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  0.8399  0.8399  0.5520

  free energy =  -0.182336775420E+04  energy without entropy=  -0.182336775420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.4038: real time      2.4251
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3421: real time      4.3763

 eigenvalue-minimisations  :  2229
 total energy-change (2. order) :-0.5002032E-04  (-0.5012210E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703755 magnetization       0.0001891

  free energy =  -0.182336780422E+04  energy without entropy=  -0.182336780422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7020: real time      1.7154
    FORCOR:  cpu time      1.2012: real time      1.2080
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780422 eV

  energy  without entropy=    -1823.36780422  energy(sigma->0) =    -1823.36780422
 
 d Force = 0.3231289E-06[ 0.204E-06, 0.443E-06]  d Energy = 0.9573436E-05-0.925E-05
 d Force = 0.1929974E-03[ 0.191E-03, 0.195E-03]  d Ewald  = 0.1929973E-03 0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004405    0.002023
  FORCE total and by dimension    0.035038    0.004273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367771 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.963
    WAVPRE:  cpu time      0.4342: real time      0.4926
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135677.33 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6276: real time      0.6327
     LOOP+:  cpu time     32.2610: real time     32.6015


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1475
    SETDIJ:  cpu time      1.0210: real time      1.0262
     EDDAV:  cpu time      6.8728: real time      6.9306
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.1902: real time      8.2559

 eigenvalue-minimisations  :  4548
 total energy-change (2. order) : 0.4355353E-01  (-0.1786131E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6669116 magnetization      -0.0010948

  free energy =  -0.182332420067E+04  energy without entropy=  -0.182332420067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1797: real time      0.1812
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6495: real time      0.6550
  RMM-DIIS:  cpu time      3.3132: real time      3.3420
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4414: real time      5.4841

 eigenvalue-minimisations  :  3382
 total energy-change (2. order) :-0.3499010E-01  (-0.3499787E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691055 magnetization       0.0000859

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5241
  0.5241

  free energy =  -0.182335919077E+04  energy without entropy=  -0.182335919077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1505
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6395: real time      0.6449
  RMM-DIIS:  cpu time      3.4964: real time      3.5280
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5843: real time      5.6295

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.7564290E-02  (-0.7002985E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699647 magnetization       0.0002659

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5565
  0.5565  0.5565

  free energy =  -0.182336675506E+04  energy without entropy=  -0.182336675506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      3.0301: real time      3.0561
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1151: real time      5.1551

 eigenvalue-minimisations  :  2897
 total energy-change (2. order) :-0.8955440E-03  (-0.8205706E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706711 magnetization       0.0001958

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.7299  0.7299  0.4834

  free energy =  -0.182336765060E+04  energy without entropy=  -0.182336765060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1495
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6381: real time      0.6434
  RMM-DIIS:  cpu time      2.5433: real time      2.5648
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4800: real time      4.5147

 eigenvalue-minimisations  :  2405
 total energy-change (2. order) :-0.1287146E-03  (-0.1228322E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706711 magnetization       0.0001958

  free energy =  -0.182336777932E+04  energy without entropy=  -0.182336777932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7364: real time      1.7514
    FORCOR:  cpu time      1.1910: real time      1.1972
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777932 eV

  energy  without entropy=    -1823.36777932  energy(sigma->0) =    -1823.36777932
 
 d Force = 0.2987628E-06[ 0.157E-06, 0.441E-06]  d Energy =-0.2490616E-04 0.252E-04
 d Force = 0.2331529E-03[ 0.232E-03, 0.235E-03]  d Ewald  = 0.2331532E-03-0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004401    0.002013
  FORCE total and by dimension    0.034863    0.004236
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367779  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.977
    WAVPRE:  cpu time      0.4345: real time      0.4972
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135676.95 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6684: real time      0.6738
     LOOP+:  cpu time     34.3563: real time     34.6932


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1714: real time      0.1729
    SETDIJ:  cpu time      1.0157: real time      1.0209
     EDDAV:  cpu time      5.5848: real time      5.6332
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1523: real time      0.1532
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.9300: real time      6.9861

 eigenvalue-minimisations  :  3468
 total energy-change (2. order) : 0.1515406E-01  (-0.3338213E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703836 magnetization       0.0000426

  free energy =  -0.182335249654E+04  energy without entropy=  -0.182335249654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1911
    SETDIJ:  cpu time      1.0134: real time      1.0187
    EDDIAG:  cpu time      0.6458: real time      0.6513
  RMM-DIIS:  cpu time      3.2024: real time      3.2298
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3046: real time      5.3781

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.1193919E-01  (-0.1193895E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703580 magnetization      -0.0002187

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5651
  0.5651

  free energy =  -0.182336443573E+04  energy without entropy=  -0.182336443573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      4.4637: real time      4.5015
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5463: real time      6.5978

 eigenvalue-minimisations  :  3396
 total energy-change (2. order) :-0.2974466E-02  (-0.2815723E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702539 magnetization      -0.0002033

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5691
  0.5691  0.5691

  free energy =  -0.182336741020E+04  energy without entropy=  -0.182336741020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6355: real time      0.6409
  RMM-DIIS:  cpu time      2.7097: real time      2.7337
    ORTHCH:  cpu time      0.1417: real time      0.1428
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1487
    MIXING:  cpu time      0.0025: real time      0.0591
    --------------------------------------------
      LOOP:  cpu time      4.7961: real time      4.8931

 eigenvalue-minimisations  :  2641
 total energy-change (2. order) :-0.3256256E-03  (-0.2941170E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707376 magnetization      -0.0000994

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7493
  0.8463  0.8463  0.5553

  free energy =  -0.182336773582E+04  energy without entropy=  -0.182336773582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6422: real time      0.6476
  RMM-DIIS:  cpu time      2.4462: real time      2.4689
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3863: real time      4.4217

 eigenvalue-minimisations  :  2219
 total energy-change (2. order) :-0.6450273E-04  (-0.6191882E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707376 magnetization      -0.0000994

  free energy =  -0.182336780033E+04  energy without entropy=  -0.182336780033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0487: real time      0.0488
    FORNL :  cpu time      1.7535: real time      1.7686
    FORCOR:  cpu time      1.1906: real time      1.1967
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0025: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780033 eV

  energy  without entropy=    -1823.36780033  energy(sigma->0) =    -1823.36780033
 
 d Force = 0.2946611E-06[ 0.192E-06, 0.397E-06]  d Energy = 0.2101080E-04-0.207E-04
 d Force = 0.2712952E-03[ 0.270E-03, 0.273E-03]  d Ewald  = 0.2712952E-03 0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004372    0.001992
  FORCE total and by dimension    0.034497    0.004098
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.991
    WAVPRE:  cpu time      0.4352: real time      0.4946
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.33 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6250: real time      0.6302
     LOOP+:  cpu time     33.4787: real time     33.9030


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0161: real time      1.0212
     EDDAV:  cpu time      5.1960: real time      5.2383
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.5106: real time      6.5605

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.7402575E-02  (-0.1076643E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6728429 magnetization      -0.0015975

  free energy =  -0.182336033325E+04  energy without entropy=  -0.182336033325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1882: real time      0.1899
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6520: real time      0.6574
  RMM-DIIS:  cpu time      3.0753: real time      3.1014
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1480: real time      0.1490
    MIXING:  cpu time      0.0024: real time      0.0089
    --------------------------------------------
      LOOP:  cpu time      5.2178: real time      5.2647

 eigenvalue-minimisations  :  3143
 total energy-change (2. order) :-0.5663878E-02  (-0.5664047E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716696 magnetization      -0.0011755

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.5951

  free energy =  -0.182336599713E+04  energy without entropy=  -0.182336599713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.7839: real time      0.7898
  RMM-DIIS:  cpu time      3.3123: real time      3.3410
    ORTHCH:  cpu time      0.1374: real time      0.1389
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5420: real time      5.5853

 eigenvalue-minimisations  :  3322
 total energy-change (2. order) :-0.1640071E-02  (-0.1580187E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708268 magnetization      -0.0004008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5878
  0.5878  0.5878

  free energy =  -0.182336763720E+04  energy without entropy=  -0.182336763720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1468
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6432: real time      0.6488
  RMM-DIIS:  cpu time      2.5192: real time      2.5413
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0076: real time      0.0077
    --------------------------------------------
      LOOP:  cpu time      4.4660: real time      4.5006

 eigenvalue-minimisations  :  2385
 total energy-change (2. order) :-0.1414954E-03  (-0.1311230E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708268 magnetization      -0.0004008

  free energy =  -0.182336777869E+04  energy without entropy=  -0.182336777869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1585: real time      0.1602
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7091: real time      1.7220
    FORCOR:  cpu time      1.1907: real time      1.1968
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777869 eV

  energy  without entropy=    -1823.36777869  energy(sigma->0) =    -1823.36777869
 
 d Force = 0.2951073E-06[ 0.157E-06, 0.433E-06]  d Energy =-0.2163344E-04 0.219E-04
 d Force = 0.3072126E-03[ 0.306E-03, 0.309E-03]  d Ewald  = 0.3072124E-03 0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2026: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004236    0.001979
  FORCE total and by dimension    0.034271    0.003946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367779  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.4358: real time      0.4986
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135676.20 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6246: real time      0.6297
     LOOP+:  cpu time     27.2351: real time     27.5240


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1466
    SETDIJ:  cpu time      1.0150: real time      1.0200
     EDDAV:  cpu time      5.1015: real time      5.1433
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4128: real time      6.4621

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.4028740E-02  (-0.1201136E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713951 magnetization      -0.0005742

  free energy =  -0.182336360846E+04  energy without entropy=  -0.182336360846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1527
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6459: real time      0.6514
  RMM-DIIS:  cpu time      3.0393: real time      3.0651
    ORTHCH:  cpu time      0.1367: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1290: real time      5.1730

 eigenvalue-minimisations  :  3083
 total energy-change (2. order) :-0.3271035E-02  (-0.3271283E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710345 magnetization      -0.0003299

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5966
  0.5966

  free energy =  -0.182336687949E+04  energy without entropy=  -0.182336687949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0119: real time      1.0174
    EDDIAG:  cpu time      0.6379: real time      0.6432
  RMM-DIIS:  cpu time      3.1595: real time      3.1882
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2410: real time      5.2838

 eigenvalue-minimisations  :  3029
 total energy-change (2. order) :-0.8313873E-03  (-0.7735899E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709123 magnetization      -0.0001345

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167  0.6167

  free energy =  -0.182336771088E+04  energy without entropy=  -0.182336771088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6381: real time      0.6436
  RMM-DIIS:  cpu time      2.4123: real time      2.4326
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3469: real time      4.3798

 eigenvalue-minimisations  :  2211
 total energy-change (2. order) :-0.8529521E-04  (-0.7311939E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709123 magnetization      -0.0001345

  free energy =  -0.182336779617E+04  energy without entropy=  -0.182336779617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7016: real time      1.7169
    FORCOR:  cpu time      1.2171: real time      1.2262
    FORHAR:  cpu time      0.1108: real time      0.1116
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779617 eV

  energy  without entropy=    -1823.36779617  energy(sigma->0) =    -1823.36779617
 
 d Force = 0.2980027E-06[ 0.194E-06, 0.402E-06]  d Energy = 0.1748151E-04-0.172E-04
 d Force = 0.3403068E-03[ 0.339E-03, 0.342E-03]  d Ewald  = 0.3403068E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2098: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004204    0.001960
  FORCE total and by dimension    0.033940    0.003855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
    WAVPRE:  cpu time      0.4350: real time      0.4894
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135676.64 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6267: real time      0.6318
     LOOP+:  cpu time     26.6755: real time     26.9521


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1488
    SETDIJ:  cpu time      1.0149: real time      1.0199
     EDDAV:  cpu time      5.1091: real time      5.1945
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4201: real time      6.5133

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1302121E-01  (-0.8542506E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6727396 magnetization      -0.0000245

  free energy =  -0.182335468967E+04  energy without entropy=  -0.182335468967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6654: real time      0.6709
  RMM-DIIS:  cpu time      3.1079: real time      3.1350
    ORTHCH:  cpu time      0.1414: real time      0.1429
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2232: real time      5.2645

 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.9626734E-02  (-0.9627007E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713527 magnetization      -0.0005317

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5337
  0.5337

  free energy =  -0.182336431640E+04  energy without entropy=  -0.182336431640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6370: real time      0.6426
  RMM-DIIS:  cpu time      3.3383: real time      3.3675
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4200: real time      5.4631

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) :-0.3222984E-02  (-0.3174287E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703025 magnetization      -0.0003556

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5235
  0.5235  0.5235

  free energy =  -0.182336753938E+04  energy without entropy=  -0.182336753938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1709: real time      0.1722
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6997: real time      0.7055
  RMM-DIIS:  cpu time      2.5629: real time      2.5846
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1433: real time      0.1442
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7306: real time      4.7663

 eigenvalue-minimisations  :  2433
 total energy-change (2. order) :-0.2164447E-03  (-0.2108082E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707528 magnetization      -0.0002651

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.7046  0.7046  0.4912

  free energy =  -0.182336775583E+04  energy without entropy=  -0.182336775583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6392: real time      0.6447
  RMM-DIIS:  cpu time      2.3611: real time      2.3809
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2982: real time      4.3309

 eigenvalue-minimisations  :  2101
 total energy-change (2. order) :-0.5213186E-04  (-0.5210272E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707528 magnetization      -0.0002651

  free energy =  -0.182336780796E+04  energy without entropy=  -0.182336780796E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7756: real time      1.7891
    FORCOR:  cpu time      1.1909: real time      1.1976
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780796 eV

  energy  without entropy=    -1823.36780796  energy(sigma->0) =    -1823.36780796
 
 d Force = 0.3230198E-06[ 0.205E-06, 0.441E-06]  d Energy = 0.1178534E-04-0.115E-04
 d Force = 0.3700740E-03[ 0.369E-03, 0.372E-03]  d Ewald  = 0.3700743E-03-0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2160


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004184    0.001945
  FORCE total and by dimension    0.033693    0.003805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.4363: real time      0.4931
    FEWALD:  cpu time      0.0178: real time      0.0178

 real space projection operators:
  total allocation   :     135676.80 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6805: real time      0.6864
     LOOP+:  cpu time     31.7019: real time     32.0502


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1524
    SETDIJ:  cpu time      1.0147: real time      1.0197
     EDDAV:  cpu time      5.1307: real time      5.1732
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1648: real time      0.1658
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4640: real time      6.5142

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.1538728E-02  (-0.7427593E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715810 magnetization      -0.0007155

  free energy =  -0.182336621710E+04  energy without entropy=  -0.182336621710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1788: real time      0.1801
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6502: real time      0.6556
  RMM-DIIS:  cpu time      3.0476: real time      3.0729
    ORTHCH:  cpu time      0.1540: real time      0.1551
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2425: real time      0.2439
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2899: real time      5.3296

 eigenvalue-minimisations  :  3046
 total energy-change (2. order) :-0.1249410E-02  (-0.1249177E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714452 magnetization      -0.0003990

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.182336746651E+04  energy without entropy=  -0.182336746651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2595: real time      0.2651
    SETDIJ:  cpu time      1.7543: real time      1.7619
    EDDIAG:  cpu time      0.6368: real time      0.6421
  RMM-DIIS:  cpu time      3.6577: real time      3.6852
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5944: real time      6.6426

 eigenvalue-minimisations  :  2883
 total energy-change (2. order) :-0.3053935E-03  (-0.2833655E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713060 magnetization      -0.0001529

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  0.7052  0.7052

  free energy =  -0.182336777190E+04  energy without entropy=  -0.182336777190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2546: real time      0.2561
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      2.2709: real time      2.2897
    ORTHCH:  cpu time      0.1364: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3163: real time      4.3486

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.3687271E-04  (-0.3286821E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713060 magnetization      -0.0001529

  free energy =  -0.182336780878E+04  energy without entropy=  -0.182336780878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7093: real time      1.7230
    FORCOR:  cpu time      1.2022: real time      1.2088
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780878 eV

  energy  without entropy=    -1823.36780878  energy(sigma->0) =    -1823.36780878
 
 d Force = 0.3374187E-06[ 0.216E-06, 0.459E-06]  d Energy = 0.8165662E-06-0.479E-06
 d Force = 0.3975653E-03[ 0.396E-03, 0.399E-03]  d Ewald  = 0.3975653E-03 0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004125    0.001926
  FORCE total and by dimension    0.033360    0.003722
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.92E-06

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.4394: real time      0.4956
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135676.91 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6270: real time      0.6322
     LOOP+:  cpu time     28.1538: real time     28.4374


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1483
    SETDIJ:  cpu time      1.0152: real time      1.0208
     EDDAV:  cpu time      5.0973: real time      5.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4070: real time      6.4591

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.1113196E-01  (-0.9773277E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6725119 magnetization       0.0002506

  free energy =  -0.182335663994E+04  energy without entropy=  -0.182335663994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0126: real time      1.0180
    EDDIAG:  cpu time      0.6903: real time      0.6961
  RMM-DIIS:  cpu time      2.9922: real time      3.0196
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1509: real time      0.1521
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1354: real time      5.1776

 eigenvalue-minimisations  :  3068
 total energy-change (2. order) :-0.8348812E-02  (-0.8349923E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713255 magnetization       0.0005428

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5455
  0.5455

  free energy =  -0.182336498876E+04  energy without entropy=  -0.182336498876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1488
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      3.2131: real time      3.2420
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2984: real time      5.3411

 eigenvalue-minimisations  :  3221
 total energy-change (2. order) :-0.2557493E-02  (-0.2508044E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704081 magnetization       0.0001181

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5360
  0.5360  0.5360

  free energy =  -0.182336754625E+04  energy without entropy=  -0.182336754625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1695
    SETDIJ:  cpu time      1.0123: real time      1.0177
    EDDIAG:  cpu time      0.8123: real time      0.8183
  RMM-DIIS:  cpu time      2.4965: real time      2.5178
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1464: real time      0.1482
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.7791: real time      4.8160

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.2170869E-03  (-0.2113359E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708837 magnetization       0.0001666

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.7201  0.7201  0.4858

  free energy =  -0.182336776334E+04  energy without entropy=  -0.182336776334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6428: real time      0.6483
  RMM-DIIS:  cpu time      2.2562: real time      2.2756
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1960: real time      4.2285

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.4446682E-04  (-0.4409265E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708837 magnetization       0.0001666

  free energy =  -0.182336780780E+04  energy without entropy=  -0.182336780780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7859: real time      1.8014
    FORCOR:  cpu time      1.1894: real time      1.1957
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780780 eV

  energy  without entropy=    -1823.36780780  energy(sigma->0) =    -1823.36780780
 
 d Force = 0.3591118E-06[ 0.243E-06, 0.476E-06]  d Energy =-0.9727009E-06 0.133E-05
 d Force = 0.4208931E-03[ 0.419E-03, 0.422E-03]  d Ewald  = 0.4208932E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004066    0.001904
  FORCE total and by dimension    0.032982    0.003606
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.92E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.5278: real time      0.5903
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135677.25 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6247: real time      0.6298
     LOOP+:  cpu time     31.4555: real time     31.7736


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0148: real time      1.0201
     EDDAV:  cpu time      5.2564: real time      5.2996
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.5693: real time      6.6203

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1200309E-01  (-0.8755130E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719533 magnetization       0.0009046

  free energy =  -0.182335576025E+04  energy without entropy=  -0.182335576025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0123: real time      1.0176
    EDDIAG:  cpu time      0.6455: real time      0.6511
  RMM-DIIS:  cpu time      3.0888: real time      3.1159
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1797: real time      5.2208

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.9127481E-02  (-0.9127662E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711436 magnetization       0.0002271

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5103
  0.5103

  free energy =  -0.182336488773E+04  energy without entropy=  -0.182336488773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1618
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6390: real time      0.6445
  RMM-DIIS:  cpu time      3.3123: real time      3.3407
    ORTHCH:  cpu time      0.1734: real time      0.1746
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4458: real time      5.4903

 eigenvalue-minimisations  :  3273
 total energy-change (2. order) :-0.2658542E-02  (-0.2587725E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704381 magnetization       0.0000693

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5348
  0.5348  0.5348

  free energy =  -0.182336754627E+04  energy without entropy=  -0.182336754627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0132: real time      1.0179
    EDDIAG:  cpu time      0.6368: real time      0.6422
  RMM-DIIS:  cpu time      2.5580: real time      2.5800
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.6397: real time      4.6751

 eigenvalue-minimisations  :  2444
 total energy-change (2. order) :-0.2243589E-03  (-0.2174891E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708203 magnetization       0.0000267

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6255
  0.6968  0.6968  0.4829

  free energy =  -0.182336777063E+04  energy without entropy=  -0.182336777063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1589
    SETDIJ:  cpu time      1.0132: real time      1.0179
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      2.3283: real time      2.3969
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2766: real time      4.3576

 eigenvalue-minimisations  :  2052
 total energy-change (2. order) :-0.4096791E-04  (-0.4071710E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708203 magnetization       0.0000267

  free energy =  -0.182336781160E+04  energy without entropy=  -0.182336781160E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7100: real time      1.7243
    FORCOR:  cpu time      1.2091: real time      1.2159
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781160 eV

  energy  without entropy=    -1823.36781160  energy(sigma->0) =    -1823.36781160
 
 d Force = 0.4128920E-06[ 0.317E-06, 0.509E-06]  d Energy = 0.3793466E-05-0.338E-05
 d Force = 0.4404924E-03[ 0.439E-03, 0.442E-03]  d Ewald  = 0.4404922E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003900    0.001862
  FORCE total and by dimension    0.032257    0.003404
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367775 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
    WAVPRE:  cpu time     12.5522: real time     13.0350
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135676.70 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6270: real time      0.6321
     LOOP+:  cpu time     43.7237: real time     44.5061


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0166: real time      1.0213
     EDDAV:  cpu time      5.2778: real time      5.3218
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1469: real time      0.1477
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5924: real time      6.6435

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.3376001E-02  (-0.1370088E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719073 magnetization      -0.0002354

  free energy =  -0.182336439463E+04  energy without entropy=  -0.182336439463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1879: real time      0.1892
    SETDIJ:  cpu time      1.0137: real time      1.0182
    EDDIAG:  cpu time      0.6507: real time      0.6561
  RMM-DIIS:  cpu time      3.0434: real time      3.0706
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1809: real time      5.2213

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2645695E-02  (-0.2644805E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714638 magnetization       0.0002133

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  0.5933

  free energy =  -0.182336704032E+04  energy without entropy=  -0.182336704032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0130: real time      1.0177
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      3.0509: real time      3.0879
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1360: real time      5.1864

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.6926286E-03  (-0.6610706E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711707 magnetization       0.0000970

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5808
  0.5808  0.5808

  free energy =  -0.182336773295E+04  energy without entropy=  -0.182336773295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.6379: real time      0.6432
  RMM-DIIS:  cpu time      2.3237: real time      2.3437
    ORTHCH:  cpu time      0.1379: real time      0.1392
       DOS:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.2595: real time      4.2922

 eigenvalue-minimisations  :  2129
 total energy-change (2. order) :-0.6642585E-04  (-0.6081135E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711707 magnetization       0.0000970

  free energy =  -0.182336779938E+04  energy without entropy=  -0.182336779938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000  -0.000
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  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
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  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
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  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
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  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1433
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      1.7671: real time      1.7806
    FORCOR:  cpu time      1.1909: real time      1.1971
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779938 eV

  energy  without entropy=    -1823.36779938  energy(sigma->0) =    -1823.36779938
 
 d Force = 0.4379402E-06[ 0.296E-06, 0.580E-06]  d Energy =-0.1221920E-04 0.127E-04
 d Force = 0.4555871E-03[ 0.454E-03, 0.457E-03]  d Ewald  = 0.4555875E-03-0.320E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2088: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003780    0.001835
  FORCE total and by dimension    0.031775    0.003282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.96E-06

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.014
    WAVPRE:  cpu time      0.4352: real time      0.5187
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135675.73 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6296: real time      0.6355
     LOOP+:  cpu time     26.7066: real time     27.0106


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1477
    SETDIJ:  cpu time      1.0162: real time      1.0209
     EDDAV:  cpu time      7.1957: real time      7.2541
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.5100: real time      8.5757

 eigenvalue-minimisations  :  4734
 total energy-change (2. order) : 0.6870372E-01  (-0.2537194E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694218 magnetization      -0.0025211

  free energy =  -0.182329902923E+04  energy without entropy=  -0.182329902923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1624
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6474: real time      0.6530
  RMM-DIIS:  cpu time      3.2548: real time      3.2824
    ORTHCH:  cpu time      0.1453: real time      0.1467
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1865: real time      0.1878
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4060: real time      5.4541

 eigenvalue-minimisations  :  3327
 total energy-change (2. order) :-0.5713504E-01  (-0.5713964E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696430 magnetization      -0.0000799

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4745
  0.4745

  free energy =  -0.182335616428E+04  energy without entropy=  -0.182335616428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      3.4597: real time      3.4914
    ORTHCH:  cpu time      0.1351: real time      0.1392
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5433: real time      5.5916

 eigenvalue-minimisations  :  3513
 total energy-change (2. order) :-0.9625038E-02  (-0.8853974E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6692489 magnetization       0.0008931

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5450
  0.5450  0.5450

  free energy =  -0.182336578932E+04  energy without entropy=  -0.182336578932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      3.0095: real time      3.0354
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1583: real time      0.1592
    MIXING:  cpu time      0.0088: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time      5.1101: real time      5.1496

 eigenvalue-minimisations  :  3028
 total energy-change (2. order) :-0.1792097E-02  (-0.1727408E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698236 magnetization       0.0006188

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5796
  0.6576  0.6576  0.4237

  free energy =  -0.182336758141E+04  energy without entropy=  -0.182336758141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1578
    SETDIJ:  cpu time      1.0121: real time      1.0174
    EDDIAG:  cpu time      0.6410: real time      0.6465
  RMM-DIIS:  cpu time      2.6187: real time      2.6411
    ORTHCH:  cpu time      0.1376: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5666: real time      4.6020

 eigenvalue-minimisations  :  2513
 total energy-change (2. order) :-0.1997222E-03  (-0.1981401E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698236 magnetization       0.0006188

  free energy =  -0.182336778113E+04  energy without entropy=  -0.182336778113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7056: real time      1.7195
    FORCOR:  cpu time      1.1911: real time      1.1970
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778113 eV

  energy  without entropy=    -1823.36778113  energy(sigma->0) =    -1823.36778113
 
 d Force = 0.4551375E-06[ 0.343E-06, 0.567E-06]  d Energy =-0.1824342E-04 0.187E-04
 d Force = 0.4645302E-03[ 0.463E-03, 0.466E-03]  d Ewald  = 0.4645304E-03-0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2056: real time      1.2121


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003760    0.001801
  FORCE total and by dimension    0.031200    0.003247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367781  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.014
    WAVPRE:  cpu time      0.4311: real time      0.4934
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135676.18 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6254: real time      0.6306
     LOOP+:  cpu time     34.6009: real time     34.9437


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1678: real time      0.1695
    SETDIJ:  cpu time      1.0258: real time      1.0309
     EDDAV:  cpu time      5.1287: real time      5.1715
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1536: real time      0.1546
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.4806: real time      6.5313

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.2857058E-02  (-0.9868155E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704759 magnetization       0.0007225

  free energy =  -0.182336472435E+04  energy without entropy=  -0.182336472435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1770: real time      0.1783
    SETDIJ:  cpu time      1.0121: real time      1.0185
    EDDIAG:  cpu time      0.6514: real time      0.6570
  RMM-DIIS:  cpu time      3.0815: real time      3.1576
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2076: real time      5.2987

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.2328692E-02  (-0.2324520E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710728 magnetization       0.0005565

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734

  free energy =  -0.182336705305E+04  energy without entropy=  -0.182336705305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0214: real time      1.0289
    EDDIAG:  cpu time      0.6424: real time      0.6481
  RMM-DIIS:  cpu time      3.2120: real time      3.2398
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3080: real time      5.3522

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) :-0.6638538E-03  (-0.6288920E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713241 magnetization       0.0003208

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8781
  1.1154  0.6408

  free energy =  -0.182336771690E+04  energy without entropy=  -0.182336771690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1482
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6413: real time      0.6472
  RMM-DIIS:  cpu time      2.4649: real time      2.4854
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4030: real time      4.4373

 eigenvalue-minimisations  :  2267
 total energy-change (2. order) :-0.8039674E-04  (-0.7481490E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713241 magnetization       0.0003208

  free energy =  -0.182336779730E+04  energy without entropy=  -0.182336779730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1431
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7068: real time      1.7201
    FORCOR:  cpu time      1.1898: real time      1.1956
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779730 eV

  energy  without entropy=    -1823.36779730  energy(sigma->0) =    -1823.36779730
 
 d Force = 0.5145362E-06[ 0.406E-06, 0.623E-06]  d Energy = 0.1616239E-04-0.156E-04
 d Force = 0.4688809E-03[ 0.468E-03, 0.470E-03]  d Ewald  = 0.4688805E-03 0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2056: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003332    0.001754
  FORCE total and by dimension    0.030381    0.003280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.981
    WAVPRE:  cpu time      0.4304: real time      0.4905
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135676.14 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6249: real time      0.6298
     LOOP+:  cpu time     26.8645: real time     27.2050


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1475
    SETDIJ:  cpu time      1.0884: real time      1.0953
     EDDAV:  cpu time      6.1915: real time      6.2446
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      7.5790: real time      7.6415

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.4253388E-02  (-0.1033109E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6742364 magnetization      -0.0001779

  free energy =  -0.182336346351E+04  energy without entropy=  -0.182336346351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1867
    SETDIJ:  cpu time      1.0118: real time      1.0175
    EDDIAG:  cpu time      0.6489: real time      0.6544
  RMM-DIIS:  cpu time      3.1844: real time      3.2116
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1453
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.2789: real time      5.3574

 eigenvalue-minimisations  :  3188
 total energy-change (2. order) :-0.3336654E-02  (-0.3333852E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6721186 magnetization      -0.0000515

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  0.6678

  free energy =  -0.182336680017E+04  energy without entropy=  -0.182336680017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6395: real time      0.6452
  RMM-DIIS:  cpu time      3.2054: real time      3.2356
    ORTHCH:  cpu time      0.1379: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2905: real time      5.3351

 eigenvalue-minimisations  :  3194
 total energy-change (2. order) :-0.9336624E-03  (-0.8977605E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711098 magnetization      -0.0000583

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  0.8556  0.6972

  free energy =  -0.182336773383E+04  energy without entropy=  -0.182336773383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6346: real time      0.6401
  RMM-DIIS:  cpu time      2.4191: real time      2.4400
    ORTHCH:  cpu time      0.1659: real time      0.1670
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3797: real time      4.4135

 eigenvalue-minimisations  :  2313
 total energy-change (2. order) :-0.6801637E-04  (-0.6216727E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711098 magnetization      -0.0000583

  free energy =  -0.182336780185E+04  energy without entropy=  -0.182336780185E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7044: real time      1.7181
    FORCOR:  cpu time      1.1941: real time      1.2000
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780185 eV

  energy  without entropy=    -1823.36780185  energy(sigma->0) =    -1823.36780185
 
 d Force = 0.5546927E-06[ 0.430E-06, 0.680E-06]  d Energy = 0.4548267E-05-0.399E-05
 d Force = 0.4675958E-03[ 0.466E-03, 0.469E-03]  d Ewald  = 0.4675955E-03 0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003380    0.001731
  FORCE total and by dimension    0.029988    0.003347
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.4317: real time      0.4931
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135676.39 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6253: real time      0.6303
     LOOP+:  cpu time     27.9976: real time     28.3504


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0149: real time      1.0199
     EDDAV:  cpu time      5.8173: real time      5.8687
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.1293: real time      7.1883

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) : 0.1727299E-01  (-0.2396998E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706434 magnetization       0.0014030

  free energy =  -0.182335046083E+04  energy without entropy=  -0.182335046083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6462: real time      0.6518
  RMM-DIIS:  cpu time      3.0526: real time      3.0783
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1474: real time      0.1484
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1475: real time      5.1874

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) :-0.1362887E-01  (-0.1362994E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703774 magnetization       0.0006687

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5177
  0.5177

  free energy =  -0.182336408970E+04  energy without entropy=  -0.182336408970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1736: real time      0.1749
    SETDIJ:  cpu time      1.0120: real time      1.0179
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      3.2028: real time      3.2337
    ORTHCH:  cpu time      0.1624: real time      0.1635
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3365: real time      5.3822

 eigenvalue-minimisations  :  3243
 total energy-change (2. order) :-0.3264951E-02  (-0.3113430E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701014 magnetization       0.0002347

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5305
  0.5305  0.5305

  free energy =  -0.182336735465E+04  energy without entropy=  -0.182336735465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0154: real time      1.0204
    EDDIAG:  cpu time      0.6377: real time      0.6432
  RMM-DIIS:  cpu time      2.7403: real time      2.7629
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1488
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8281: real time      4.8670

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.3832734E-03  (-0.3593518E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706152 magnetization       0.0001821

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6129
  0.6842  0.6842  0.4703

  free energy =  -0.182336773793E+04  energy without entropy=  -0.182336773793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.7216: real time      0.7272
  RMM-DIIS:  cpu time      2.3062: real time      2.3257
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3252: real time      4.3576

 eigenvalue-minimisations  :  2111
 total energy-change (2. order) :-0.6596932E-04  (-0.6383845E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706152 magnetization       0.0001821

  free energy =  -0.182336780390E+04  energy without entropy=  -0.182336780390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1432
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7072: real time      1.7207
    FORCOR:  cpu time      1.1898: real time      1.1959
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780390 eV

  energy  without entropy=    -1823.36780390  energy(sigma->0) =    -1823.36780390
 
 d Force = 0.6150273E-06[ 0.527E-06, 0.703E-06]  d Energy = 0.2050023E-05-0.143E-05
 d Force = 0.4633837E-03[ 0.462E-03, 0.464E-03]  d Ewald  = 0.4633843E-03-0.531E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003509    0.001710
  FORCE total and by dimension    0.029623    0.003488
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.90E-06

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.965
    WAVPRE:  cpu time      0.4372: real time      0.4922
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135676.58 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6263: real time      0.6314
     LOOP+:  cpu time     32.2397: real time     32.5561


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1487
    SETDIJ:  cpu time      1.0143: real time      1.0195
     EDDAV:  cpu time      7.0485: real time      7.1081
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      8.3597: real time      8.4269

 eigenvalue-minimisations  :  4620
 total energy-change (2. order) : 0.5228496E-01  (-0.1059678E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692144 magnetization      -0.0014095

  free energy =  -0.182331545297E+04  energy without entropy=  -0.182331545297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1690
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6505: real time      0.6561
  RMM-DIIS:  cpu time      3.3371: real time      3.3650
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4362: real time      5.4958

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.4150439E-01  (-0.4150914E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693788 magnetization      -0.0011758

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4874
  0.4874

  free energy =  -0.182335695736E+04  energy without entropy=  -0.182335695736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0222: real time      1.0319
    EDDIAG:  cpu time      0.6374: real time      0.6430
  RMM-DIIS:  cpu time      3.3772: real time      3.4075
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1436: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4668: real time      5.5157

 eigenvalue-minimisations  :  3474
 total energy-change (2. order) :-0.9347229E-02  (-0.8975768E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6689478 magnetization      -0.0007221

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5205
  0.5205  0.5205

  free energy =  -0.182336630459E+04  energy without entropy=  -0.182336630459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6396: real time      0.6456
  RMM-DIIS:  cpu time      3.1837: real time      3.2109
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1464: real time      0.1474
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2689: real time      5.3104

 eigenvalue-minimisations  :  3105
 total energy-change (2. order) :-0.1336743E-02  (-0.1309296E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697808 magnetization      -0.0004124

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5667
  0.6375  0.6375  0.4249

  free energy =  -0.182336764134E+04  energy without entropy=  -0.182336764134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6358: real time      0.6414
  RMM-DIIS:  cpu time      2.5593: real time      2.5810
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4926: real time      4.5274

 eigenvalue-minimisations  :  2449
 total energy-change (2. order) :-0.1452153E-03  (-0.1437989E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697808 magnetization      -0.0004124

  free energy =  -0.182336778655E+04  energy without entropy=  -0.182336778655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7039: real time      1.7177
    FORCOR:  cpu time      1.2497: real time      1.2559
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778655 eV

  energy  without entropy=    -1823.36778655  energy(sigma->0) =    -1823.36778655
 
 d Force = 0.6877458E-06[ 0.579E-06, 0.796E-06]  d Energy =-0.1734385E-04 0.180E-04
 d Force = 0.4537852E-03[ 0.453E-03, 0.455E-03]  d Ewald  = 0.4537849E-03 0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2243: real time      1.2307


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003580    0.001707
  FORCE total and by dimension    0.029565    0.003568
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.977
    WAVPRE:  cpu time      0.4355: real time      0.4921
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135676.95 KBytes
  max/ min on nodes  :       7003.98       4275.42

    ORTHCH:  cpu time      0.6287: real time      0.6338
     LOOP+:  cpu time     34.5720: real time     34.9194


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1506
    SETDIJ:  cpu time      1.0161: real time      1.0212
     EDDAV:  cpu time      5.2440: real time      5.2883
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5600: real time      6.6119

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.5433428E-02  (-0.1874270E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6724232 magnetization      -0.0006364

  free energy =  -0.182336220791E+04  energy without entropy=  -0.182336220791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1697: real time      0.1709
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6473: real time      0.6530
  RMM-DIIS:  cpu time      3.2638: real time      3.2922
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1420: real time      0.1734
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3790: real time      5.4518

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) :-0.4305019E-02  (-0.4301705E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713162 magnetization      -0.0000522

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454

  free energy =  -0.182336651293E+04  energy without entropy=  -0.182336651293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6363: real time      0.6418
  RMM-DIIS:  cpu time      3.3761: real time      3.4055
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4581: real time      5.5011

 eigenvalue-minimisations  :  3383
 total energy-change (2. order) :-0.1188810E-02  (-0.1161107E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708473 magnetization      -0.0000084

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696  0.6696

  free energy =  -0.182336770174E+04  energy without entropy=  -0.182336770174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6378: real time      0.6434
  RMM-DIIS:  cpu time      2.5469: real time      2.5683
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4829: real time      4.5170

 eigenvalue-minimisations  :  2386
 total energy-change (2. order) :-0.9524431E-04  (-0.9253668E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708473 magnetization      -0.0000084

  free energy =  -0.182336779698E+04  energy without entropy=  -0.182336779698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.450   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1435
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7103: real time      1.7240
    FORCOR:  cpu time      1.1897: real time      1.1957
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779698 eV

  energy  without entropy=    -1823.36779698  energy(sigma->0) =    -1823.36779698
 
 d Force = 0.7459673E-06[ 0.643E-06, 0.849E-06]  d Energy = 0.1042975E-04-0.968E-05
 d Force = 0.4390572E-03[ 0.438E-03, 0.440E-03]  d Ewald  = 0.4390573E-03-0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003641    0.001687
  FORCE total and by dimension    0.029222    0.003632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
    WAVPRE:  cpu time      0.4340: real time      0.5001
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135677.14 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.7028: real time      0.7081
     LOOP+:  cpu time     27.4290: real time     27.7473


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1511
    SETDIJ:  cpu time      1.0165: real time      1.0216
     EDDAV:  cpu time      5.4810: real time      5.5285
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.7981: real time      6.8535

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.1658115E-01  (-0.4743291E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709254 magnetization      -0.0018215

  free energy =  -0.182335112059E+04  energy without entropy=  -0.182335112059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.2008
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.7466: real time      0.7905
  RMM-DIIS:  cpu time      3.0342: real time      3.0618
    ORTHCH:  cpu time      0.1478: real time      0.1490
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1687: real time      0.1697
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2644: real time      5.3934

 eigenvalue-minimisations  :  3063
 total energy-change (2. order) :-0.1366901E-01  (-0.1367002E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707192 magnetization      -0.0005304

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5651
  0.5651

  free energy =  -0.182336478960E+04  energy without entropy=  -0.182336478960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6363: real time      0.6419
  RMM-DIIS:  cpu time      3.0498: real time      3.0760
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1310: real time      5.1710

 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.2613672E-02  (-0.2324547E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707812 magnetization      -0.0000486

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6412
  0.6412  0.6412

  free energy =  -0.182336740327E+04  energy without entropy=  -0.182336740327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1507
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6808: real time      0.6864
  RMM-DIIS:  cpu time      2.4237: real time      2.4451
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.5532: real time      4.5886

 eigenvalue-minimisations  :  2254
 total energy-change (2. order) :-0.3355867E-03  (-0.2811474E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712316 magnetization       0.0000207

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  0.8981  0.8981  0.5727

  free energy =  -0.182336773886E+04  energy without entropy=  -0.182336773886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0125: real time      1.0180
    EDDIAG:  cpu time      0.6362: real time      0.6419
  RMM-DIIS:  cpu time      2.2402: real time      2.2592
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1745: real time      4.2070

 eigenvalue-minimisations  :  1933
 total energy-change (2. order) :-0.6676938E-04  (-0.6082850E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712316 magnetization       0.0000207

  free energy =  -0.182336780563E+04  energy without entropy=  -0.182336780563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1443: real time      0.1452
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7062: real time      1.7199
    FORCOR:  cpu time      1.2016: real time      1.2084
    FORHAR:  cpu time      0.0841: real time      0.0845
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780563 eV

  energy  without entropy=    -1823.36780563  energy(sigma->0) =    -1823.36780563
 
 d Force = 0.7740814E-06[ 0.640E-06, 0.908E-06]  d Energy = 0.8644172E-05-0.787E-05
 d Force = 0.4215140E-03[ 0.421E-03, 0.423E-03]  d Ewald  = 0.4215137E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2230: real time      1.2297


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003590    0.001669
  FORCE total and by dimension    0.028907    0.003588
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.87E-06

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
    WAVPRE:  cpu time      0.4376: real time      0.4953
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135677.27 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6264: real time      0.6313
     LOOP+:  cpu time     31.4471: real time     31.8362


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0159: real time      1.0210
     EDDAV:  cpu time      5.8082: real time      5.8973
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.1211: real time      7.2178

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.2332317E-01  (-0.4788596E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700692 magnetization      -0.0000389

  free energy =  -0.182334441569E+04  energy without entropy=  -0.182334441569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1734: real time      0.1747
    SETDIJ:  cpu time      1.0146: real time      1.0201
    EDDIAG:  cpu time      0.6480: real time      0.6534
  RMM-DIIS:  cpu time      3.1638: real time      3.1946
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2874: real time      5.3324

 eigenvalue-minimisations  :  3213
 total energy-change (2. order) :-0.1835947E-01  (-0.1835921E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698424 magnetization      -0.0005305

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5024
  0.5024

  free energy =  -0.182336277516E+04  energy without entropy=  -0.182336277516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      3.3793: real time      3.4090
    ORTHCH:  cpu time      0.1898: real time      0.1911
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5137: real time      5.5574

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.4473591E-02  (-0.4255333E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694628 magnetization      -0.0002840

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5232
  0.5232  0.5232

  free energy =  -0.182336724875E+04  energy without entropy=  -0.182336724875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0122: real time      1.0177
    EDDIAG:  cpu time      0.6345: real time      0.6400
  RMM-DIIS:  cpu time      2.7250: real time      2.7480
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.8060: real time      4.8434

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.4745957E-03  (-0.4403940E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702305 magnetization      -0.0002688

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5996
  0.6700  0.6700  0.4589

  free energy =  -0.182336772335E+04  energy without entropy=  -0.182336772335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1503
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6351: real time      0.6407
  RMM-DIIS:  cpu time      2.3611: real time      2.3814
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2957: real time      4.3289

 eigenvalue-minimisations  :  2171
 total energy-change (2. order) :-0.8066188E-04  (-0.7760430E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702305 magnetization      -0.0002688

  free energy =  -0.182336780401E+04  energy without entropy=  -0.182336780401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0594: real time      0.0596
    FORNL :  cpu time      1.7655: real time      1.7802
    FORCOR:  cpu time      1.1921: real time      1.1981
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780401 eV

  energy  without entropy=    -1823.36780401  energy(sigma->0) =    -1823.36780401
 
 d Force = 0.7943344E-06[ 0.688E-06, 0.901E-06]  d Energy =-0.1616056E-05 0.241E-05
 d Force = 0.3984682E-03[ 0.398E-03, 0.399E-03]  d Ewald  = 0.3984678E-03 0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2040: real time      1.2108


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003771    0.001655
  FORCE total and by dimension    0.028670    0.003769
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.87E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.946
    WAVPRE:  cpu time      0.4418: real time      0.5165
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135677.15 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6273: real time      0.6322
     LOOP+:  cpu time     32.5717: real time     32.9478


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1579: real time      0.1594
    SETDIJ:  cpu time      1.0166: real time      1.0217
     EDDAV:  cpu time      5.2580: real time      5.3019
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1487: real time      0.1496
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.5862: real time      6.6378

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.7878491E-02  (-0.2455447E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698325 magnetization      -0.0014812

  free energy =  -0.182335984486E+04  energy without entropy=  -0.182335984486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1560
    SETDIJ:  cpu time      1.0276: real time      1.0327
    EDDIAG:  cpu time      0.6533: real time      0.6586
  RMM-DIIS:  cpu time      2.9782: real time      3.0040
    ORTHCH:  cpu time      0.1369: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.0941: real time      5.1388

 eigenvalue-minimisations  :  2985
 total energy-change (2. order) :-0.6406037E-02  (-0.6405812E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707352 magnetization      -0.0004218

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5736
  0.5736

  free energy =  -0.182336625089E+04  energy without entropy=  -0.182336625089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0131: real time      1.0179
    EDDIAG:  cpu time      0.6370: real time      0.6425
  RMM-DIIS:  cpu time      2.9560: real time      2.9807
    ORTHCH:  cpu time      0.1369: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0381: real time      5.0772

 eigenvalue-minimisations  :  2756
 total energy-change (2. order) :-0.1358217E-02  (-0.1206343E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711720 magnetization      -0.0001403

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319  0.6319

  free energy =  -0.182336760911E+04  energy without entropy=  -0.182336760911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0123: real time      1.0170
    EDDIAG:  cpu time      0.6447: real time      0.6500
  RMM-DIIS:  cpu time      2.3768: real time      2.3974
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3178: real time      4.3507

 eigenvalue-minimisations  :  2135
 total energy-change (2. order) :-0.1705392E-03  (-0.1397108E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711720 magnetization      -0.0001403

  free energy =  -0.182336777965E+04  energy without entropy=  -0.182336777965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7037: real time      1.7201
    FORCOR:  cpu time      1.1913: real time      1.1969
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777965 eV

  energy  without entropy=    -1823.36777965  energy(sigma->0) =    -1823.36777965
 
 d Force = 0.8232968E-06[ 0.707E-06, 0.940E-06]  d Energy =-0.2435903E-04 0.252E-04
 d Force = 0.3729115E-03[ 0.372E-03, 0.374E-03]  d Ewald  = 0.3729121E-03-0.575E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2405: real time      1.2467


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003734    0.001644
  FORCE total and by dimension    0.028473    0.003731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367780  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.89E-06

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.970
    WAVPRE:  cpu time     12.5120: real time     12.9667
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135676.99 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6256: real time      0.6309
     LOOP+:  cpu time     38.6162: real time     39.2864


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0190: real time      1.0236
     EDDAV:  cpu time      6.3459: real time      6.3981
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1466: real time      0.1477
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.6634: real time      7.7229

 eigenvalue-minimisations  :  4050
 total energy-change (2. order) : 0.8677408E-01  (-0.5996840E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6613234 magnetization      -0.0117824

  free energy =  -0.182328083504E+04  energy without entropy=  -0.182328083504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1732: real time      0.1744
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6524: real time      0.6578
  RMM-DIIS:  cpu time      3.2115: real time      3.2396
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3369: real time      5.3784

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) :-0.7163505E-01  (-0.7163898E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6675897 magnetization      -0.0045763

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4889
  0.4889

  free energy =  -0.182335247008E+04  energy without entropy=  -0.182335247008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0137: real time      1.0183
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      3.4363: real time      3.4662
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5200: real time      5.5632

 eigenvalue-minimisations  :  3383
 total energy-change (2. order) :-0.1378869E-01  (-0.1219310E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704465 magnetization      -0.0008998

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391  0.6391

  free energy =  -0.182336625878E+04  energy without entropy=  -0.182336625878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0136: real time      1.0183
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      2.7423: real time      2.7654
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8280: real time      4.8643

 eigenvalue-minimisations  :  2698
 total energy-change (2. order) :-0.1321757E-02  (-0.1085996E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712561 magnetization      -0.0002392

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.7167  0.7167  0.4680

  free energy =  -0.182336758053E+04  energy without entropy=  -0.182336758053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      0.9839: real time      1.0190
    EDDIAG:  cpu time      0.7572: real time      0.7633
  RMM-DIIS:  cpu time      2.4081: real time      2.4312
    ORTHCH:  cpu time      0.1654: real time      0.1666
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6096: real time      4.6772

 eigenvalue-minimisations  :  2265
 total energy-change (2. order) :-0.2028812E-03  (-0.1847728E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714728 magnetization      -0.0001458

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.8822  0.8822  0.5081  0.5081

  free energy =  -0.182336778342E+04  energy without entropy=  -0.182336778342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1606
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6381: real time      0.6436
  RMM-DIIS:  cpu time      2.1836: real time      2.2019
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1282: real time      4.1624

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3213943E-04  (-0.2803239E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714728 magnetization      -0.0001458

  free energy =  -0.182336781556E+04  energy without entropy=  -0.182336781556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.450   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7059: real time      1.7190
    FORCOR:  cpu time      1.2050: real time      1.2110
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781556 eV

  energy  without entropy=    -1823.36781556  energy(sigma->0) =    -1823.36781556
 
 d Force = 0.8331506E-06[ 0.718E-06, 0.949E-06]  d Energy = 0.3590494E-04-0.351E-04
 d Force = 0.3429939E-03[ 0.342E-03, 0.344E-03]  d Ewald  = 0.3429938E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2396: real time      1.2464


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003654    0.001656
  FORCE total and by dimension    0.028678    0.003645
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.95E-06

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
    WAVPRE:  cpu time      0.4296: real time      0.5306
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135675.51 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6273: real time      0.6324
     LOOP+:  cpu time     37.6005: real time     38.0210


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0165: real time      1.0219
     EDDAV:  cpu time      5.9984: real time      6.0467
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.1845: real time      0.1856
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3547: real time      7.4111

 eigenvalue-minimisations  :  3894
 total energy-change (2. order) : 0.3526938E-01  (-0.2103481E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6667567 magnetization       0.0049685

  free energy =  -0.182333251404E+04  energy without entropy=  -0.182333251404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1918: real time      0.1931
    SETDIJ:  cpu time      1.0325: real time      1.0377
    EDDIAG:  cpu time      0.6451: real time      0.6505
  RMM-DIIS:  cpu time      3.1754: real time      3.2026
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3305: real time      5.3719

 eigenvalue-minimisations  :  3221
 total energy-change (2. order) :-0.2943173E-01  (-0.2942941E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693676 magnetization       0.0019870

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5757
  0.5757

  free energy =  -0.182336194576E+04  energy without entropy=  -0.182336194576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1594
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6384: real time      0.6439
  RMM-DIIS:  cpu time      3.2169: real time      3.2454
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3102: real time      5.3524

 eigenvalue-minimisations  :  3268
 total energy-change (2. order) :-0.5252607E-02  (-0.4582352E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707341 magnetization       0.0004427

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905  0.6905

  free energy =  -0.182336719837E+04  energy without entropy=  -0.182336719837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6971: real time      0.7037
  RMM-DIIS:  cpu time      2.5887: real time      2.6107
    ORTHCH:  cpu time      0.1369: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7307: real time      4.7675

 eigenvalue-minimisations  :  2493
 total energy-change (2. order) :-0.5131883E-03  (-0.4318016E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713730 magnetization       0.0001620

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8377
  0.9402  0.9402  0.6327

  free energy =  -0.182336771156E+04  energy without entropy=  -0.182336771156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0134: real time      1.0188
    EDDIAG:  cpu time      0.6394: real time      0.6450
  RMM-DIIS:  cpu time      2.3085: real time      2.3296
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.2463: real time      4.2809

 eigenvalue-minimisations  :  2131
 total energy-change (2. order) :-0.9450851E-04  (-0.8756208E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713730 magnetization       0.0001620

  free energy =  -0.182336780606E+04  energy without entropy=  -0.182336780606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000  -0.000
  236       -0.000   0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1718: real time      0.1728
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7326: real time      1.7460
    FORCOR:  cpu time      1.1900: real time      1.1965
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780606 eV

  energy  without entropy=    -1823.36780606  energy(sigma->0) =    -1823.36780606
 
 d Force = 0.8201996E-06[ 0.679E-06, 0.962E-06]  d Energy =-0.9490424E-05 0.103E-04
 d Force = 0.3089195E-03[ 0.308E-03, 0.310E-03]  d Ewald  = 0.3089191E-03 0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2036: real time      1.2112


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003673    0.001662
  FORCE total and by dimension    0.028780    0.003657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367806  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.974
    WAVPRE:  cpu time      0.4342: real time      0.4963
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135674.74 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6257: real time      0.6308
     LOOP+:  cpu time     32.4964: real time     32.8328


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0150: real time      1.0200
     EDDAV:  cpu time      6.6476: real time      6.6966
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1481: real time      0.1494
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.9606: real time      8.0174

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2573749E-02  (-0.2288075E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719673 magnetization       0.0007533

  free energy =  -0.182336513781E+04  energy without entropy=  -0.182336513781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1842: real time      0.1856
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6497: real time      0.6554
  RMM-DIIS:  cpu time      2.9082: real time      2.9339
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1481: real time      0.1492
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0432: real time      5.0832

 eigenvalue-minimisations  :  2945
 total energy-change (2. order) :-0.2156643E-02  (-0.2157540E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714382 magnetization       0.0001791

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494

  free energy =  -0.182336729445E+04  energy without entropy=  -0.182336729445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1470
    SETDIJ:  cpu time      1.0130: real time      1.0218
    EDDIAG:  cpu time      0.6399: real time      0.6454
  RMM-DIIS:  cpu time      2.8044: real time      2.8287
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8895: real time      4.9316

 eigenvalue-minimisations  :  2620
 total energy-change (2. order) :-0.4525441E-03  (-0.4153495E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712358 magnetization       0.0000840

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0887
  1.5442  0.6332

  free energy =  -0.182336774699E+04  energy without entropy=  -0.182336774699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1683: real time      0.1717
    SETDIJ:  cpu time      1.0124: real time      1.0172
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      2.3047: real time      2.3243
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2632: real time      4.2977

 eigenvalue-minimisations  :  2091
 total energy-change (2. order) :-0.6395536E-04  (-0.5815748E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712358 magnetization       0.0000840

  free energy =  -0.182336781095E+04  energy without entropy=  -0.182336781095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0504: real time      0.0505
    FORNL :  cpu time      1.7013: real time      1.7183
    FORCOR:  cpu time      1.1910: real time      1.1972
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781095 eV

  energy  without entropy=    -1823.36781095  energy(sigma->0) =    -1823.36781095
 
 d Force = 0.7696732E-06[ 0.625E-06, 0.915E-06]  d Energy = 0.4885122E-05-0.412E-05
 d Force = 0.2726576E-03[ 0.272E-03, 0.274E-03]  d Ewald  = 0.2726578E-03-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2030: real time      1.2094


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003710    0.001670
  FORCE total and by dimension    0.028931    0.003680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367811  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.967
    WAVPRE:  cpu time      0.4326: real time      0.4943
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135674.50 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6278: real time      0.6329
     LOOP+:  cpu time     27.6199: real time     27.8951


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0139: real time      1.0190
     EDDAV:  cpu time      5.1880: real time      5.2313
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1804: real time      0.1814
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      6.5369: real time      6.5881

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.1196934E-01  (-0.1834489E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714585 magnetization      -0.0000425

  free energy =  -0.182335577765E+04  energy without entropy=  -0.182335577765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1523
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6447: real time      0.6502
  RMM-DIIS:  cpu time      3.0137: real time      3.0404
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1478: real time      0.1491
    MIXING:  cpu time      0.0024: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      5.1113: real time      5.1552

 eigenvalue-minimisations  :  3058
 total energy-change (2. order) :-0.9226033E-02  (-0.9226559E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710514 magnetization       0.0006362

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5539
  0.5539

  free energy =  -0.182336500369E+04  energy without entropy=  -0.182336500369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1474
    SETDIJ:  cpu time      1.0127: real time      1.0180
    EDDIAG:  cpu time      0.6395: real time      0.6454
  RMM-DIIS:  cpu time      3.2519: real time      3.2827
    ORTHCH:  cpu time      0.1413: real time      0.1426
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3394: real time      5.3850

 eigenvalue-minimisations  :  3151
 total energy-change (2. order) :-0.2483645E-02  (-0.2403077E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705692 magnetization       0.0003209

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5380
  0.5380  0.5380

  free energy =  -0.182336748733E+04  energy without entropy=  -0.182336748733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0125: real time      1.0177
    EDDIAG:  cpu time      0.6345: real time      0.6404
  RMM-DIIS:  cpu time      2.5354: real time      2.5604
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6164: real time      4.6560

 eigenvalue-minimisations  :  2365
 total energy-change (2. order) :-0.2702548E-03  (-0.2562456E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709195 magnetization       0.0002406

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.7286  0.7286  0.5103

  free energy =  -0.182336775759E+04  energy without entropy=  -0.182336775759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0116: real time      1.0175
    EDDIAG:  cpu time      0.6408: real time      0.6462
  RMM-DIIS:  cpu time      2.2530: real time      2.2724
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1897: real time      4.2227

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.5607815E-04  (-0.5497637E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709195 magnetization       0.0002406

  free energy =  -0.182336781366E+04  energy without entropy=  -0.182336781366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1424
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7807: real time      1.7944
    FORCOR:  cpu time      1.1925: real time      1.1991
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781366 eV

  energy  without entropy=    -1823.36781366  energy(sigma->0) =    -1823.36781366
 
 d Force = 0.7459636E-06[ 0.638E-06, 0.854E-06]  d Energy = 0.2714041E-05-0.197E-05
 d Force = 0.2326262E-03[ 0.232E-03, 0.234E-03]  d Ewald  = 0.2326267E-03-0.429E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003699    0.001693
  FORCE total and by dimension    0.029330    0.003649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.978
    WAVPRE:  cpu time      0.4338: real time      0.4874
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135674.40 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6258: real time      0.6309
     LOOP+:  cpu time     31.3379: real time     31.6523


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1522
    SETDIJ:  cpu time      1.0150: real time      1.0206
     EDDAV:  cpu time      5.2769: real time      5.3204
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1491
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5943: real time      6.6460

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.8494814E-02  (-0.4088090E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719836 magnetization      -0.0003884

  free energy =  -0.182335926277E+04  energy without entropy=  -0.182335926277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1476
    SETDIJ:  cpu time      1.0150: real time      1.0206
    EDDIAG:  cpu time      0.6522: real time      0.6578
  RMM-DIIS:  cpu time      3.1103: real time      3.1366
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1492: real time      0.1503
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2145: real time      5.2556

 eigenvalue-minimisations  :  3159
 total energy-change (2. order) :-0.6428835E-02  (-0.6428353E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713376 magnetization      -0.0005006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5243
  0.5243

  free energy =  -0.182336569161E+04  energy without entropy=  -0.182336569161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1721: real time      0.1733
    SETDIJ:  cpu time      1.0120: real time      1.0172
    EDDIAG:  cpu time      0.6442: real time      0.6497
  RMM-DIIS:  cpu time      3.3743: real time      3.4047
    ORTHCH:  cpu time      0.1362: real time      0.1374
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1819: real time      0.1831
    MIXING:  cpu time      0.0053: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      5.5274: real time      5.5720

 eigenvalue-minimisations  :  3302
 total energy-change (2. order) :-0.1956280E-02  (-0.1933253E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707828 magnetization      -0.0002316

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5439
  0.5439  0.5439

  free energy =  -0.182336764789E+04  energy without entropy=  -0.182336764789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1710: real time      0.1725
    SETDIJ:  cpu time      1.0119: real time      1.0169
    EDDIAG:  cpu time      0.6415: real time      0.6471
  RMM-DIIS:  cpu time      2.4946: real time      2.5163
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4569: real time      4.4916

 eigenvalue-minimisations  :  2402
 total energy-change (2. order) :-0.1441486E-03  (-0.1438251E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707828 magnetization      -0.0002316

  free energy =  -0.182336779204E+04  energy without entropy=  -0.182336779204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1422
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7073: real time      1.7215
    FORCOR:  cpu time      1.2115: real time      1.2176
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779204 eV

  energy  without entropy=    -1823.36779204  energy(sigma->0) =    -1823.36779204
 
 d Force = 0.7658728E-06[ 0.664E-06, 0.868E-06]  d Energy =-0.2162818E-04 0.224E-04
 d Force = 0.1895323E-03[ 0.189E-03, 0.190E-03]  d Ewald  = 0.1895320E-03 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003687    0.001723
  FORCE total and by dimension    0.029847    0.003621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
    WAVPRE:  cpu time      0.4335: real time      0.4914
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135674.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6281: real time      0.6335
     LOOP+:  cpu time     27.2995: real time     27.5716


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1484
    SETDIJ:  cpu time      1.0153: real time      1.0203
     EDDAV:  cpu time      6.4236: real time      6.4755
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1808: real time      0.1820
    MIXING:  cpu time      0.0043: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.7713: real time      7.8311

 eigenvalue-minimisations  :  4158
 total energy-change (2. order) : 0.5021913E-01  (-0.6635872E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699836 magnetization      -0.0037120

  free energy =  -0.182331742876E+04  energy without entropy=  -0.182331742876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1510
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6435: real time      0.6490
  RMM-DIIS:  cpu time      3.2147: real time      3.2414
    ORTHCH:  cpu time      0.1415: real time      0.1434
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3118: real time      5.3529

 eigenvalue-minimisations  :  3301
 total energy-change (2. order) :-0.4060974E-01  (-0.4060765E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699455 magnetization      -0.0002649

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4946
  0.4946

  free energy =  -0.182335803850E+04  energy without entropy=  -0.182335803850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6384: real time      0.6440
  RMM-DIIS:  cpu time      3.4780: real time      3.5085
    ORTHCH:  cpu time      0.1423: real time      0.1435
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1437: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5659: real time      5.6107

 eigenvalue-minimisations  :  3489
 total energy-change (2. order) :-0.8546994E-02  (-0.8006581E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693637 magnetization       0.0004577

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5442
  0.5442  0.5442

  free energy =  -0.182336658550E+04  energy without entropy=  -0.182336658550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0156: real time      1.0207
    EDDIAG:  cpu time      0.6683: real time      0.6739
  RMM-DIIS:  cpu time      2.9076: real time      2.9320
    ORTHCH:  cpu time      0.1430: real time      0.1443
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0290: real time      5.0676

 eigenvalue-minimisations  :  2893
 total energy-change (2. order) :-0.1071041E-02  (-0.1020378E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701267 magnetization       0.0004375

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  0.6685  0.6685  0.4460

  free energy =  -0.182336765654E+04  energy without entropy=  -0.182336765654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6431: real time      0.6487
  RMM-DIIS:  cpu time      2.5777: real time      2.5996
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.5179: real time      4.5528

 eigenvalue-minimisations  :  2355
 total energy-change (2. order) :-0.1342069E-03  (-0.1313305E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701267 magnetization       0.0004375

  free energy =  -0.182336779075E+04  energy without entropy=  -0.182336779075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0499: real time      0.0502
    FORNL :  cpu time      2.8269: real time      2.8447
    FORCOR:  cpu time      1.1985: real time      1.2047
    FORHAR:  cpu time      0.0624: real time      0.0626
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779075 eV

  energy  without entropy=    -1823.36779075  energy(sigma->0) =    -1823.36779075
 
 d Force = 0.7417788E-06[ 0.586E-06, 0.898E-06]  d Energy =-0.1290464E-05 0.203E-05
 d Force = 0.1454010E-03[ 0.145E-03, 0.146E-03]  d Ewald  = 0.1454008E-03 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2102: real time      1.2172


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003740    0.001759
  FORCE total and by dimension    0.030459    0.003580
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.4389: real time      0.5429
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135674.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6326
     LOOP+:  cpu time     34.8054: real time     35.1903


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1473
    SETDIJ:  cpu time      1.0172: real time      1.0223
     EDDAV:  cpu time      5.7495: real time      5.7958
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.0627: real time      7.1166

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.2352494E-01  (-0.1370942E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696113 magnetization      -0.0000937

  free energy =  -0.182334413159E+04  energy without entropy=  -0.182334413159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0133: real time      1.0185
    EDDIAG:  cpu time      0.6498: real time      0.6553
  RMM-DIIS:  cpu time      3.2293: real time      3.3012
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3252: real time      5.4109

 eigenvalue-minimisations  :  3294
 total energy-change (2. order) :-0.1845681E-01  (-0.1845301E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703719 magnetization       0.0007733

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  0.5740

  free energy =  -0.182336258841E+04  energy without entropy=  -0.182336258841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1919: real time      0.1932
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6434: real time      0.6489
  RMM-DIIS:  cpu time      3.4904: real time      3.5206
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6247: real time      5.6687

 eigenvalue-minimisations  :  3527
 total energy-change (2. order) :-0.4498590E-02  (-0.4219999E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702626 magnetization       0.0004960

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  0.6131  0.6131

  free energy =  -0.182336708700E+04  energy without entropy=  -0.182336708700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6375: real time      0.6430
  RMM-DIIS:  cpu time      2.8877: real time      2.9120
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9698: real time      5.0078

 eigenvalue-minimisations  :  2802
 total energy-change (2. order) :-0.5845826E-03  (-0.5344049E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709206 magnetization       0.0003751

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  0.8988  0.8988  0.5533

  free energy =  -0.182336767158E+04  energy without entropy=  -0.182336767158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1837
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6436: real time      0.6494
  RMM-DIIS:  cpu time      2.5534: real time      2.5748
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4935: real time      4.5647

 eigenvalue-minimisations  :  2430
 total energy-change (2. order) :-0.1247951E-03  (-0.1206619E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709206 magnetization       0.0003751

  free energy =  -0.182336779638E+04  energy without entropy=  -0.182336779638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1422
    FORLOC:  cpu time      0.0481: real time      0.0484
    FORNL :  cpu time      1.7063: real time      1.7210
    FORCOR:  cpu time      1.1907: real time      1.1967
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779638 eV

  energy  without entropy=    -1823.36779638  energy(sigma->0) =    -1823.36779638
 
 d Force = 0.6750201E-06[ 0.526E-06, 0.824E-06]  d Energy = 0.5630834E-05-0.496E-05
 d Force = 0.9943764E-04[ 0.986E-04, 0.100E-03]  d Ewald  = 0.9943752E-04 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003796    0.001774
  FORCE total and by dimension    0.030726    0.003590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.958
    WAVPRE:  cpu time      0.5004: real time      0.5603
    FEWALD:  cpu time      0.0069: real time      0.0071

 real space projection operators:
  total allocation   :     135674.11 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6453: real time      0.6503
     LOOP+:  cpu time     33.0294: real time     33.4214


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1487
    SETDIJ:  cpu time      1.0163: real time      1.0214
     EDDAV:  cpu time      5.4099: real time      5.4544
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1464: real time      0.1476
    MIXING:  cpu time      0.0025: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.7239: real time      6.7768

 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.1008953E-01  (-0.1818228E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6732723 magnetization      -0.0014219

  free energy =  -0.182335758205E+04  energy without entropy=  -0.182335758205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1504
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.7770: real time      0.7864
  RMM-DIIS:  cpu time      3.1680: real time      3.2045
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1440: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3916: real time      5.4459

 eigenvalue-minimisations  :  3215
 total energy-change (2. order) :-0.7776316E-02  (-0.7774009E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716622 magnetization      -0.0007347

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  0.6150

  free energy =  -0.182336535836E+04  energy without entropy=  -0.182336535836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0133: real time      1.0190
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      3.3226: real time      3.3520
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4085: real time      5.4524

 eigenvalue-minimisations  :  3333
 total energy-change (2. order) :-0.2244761E-02  (-0.2162677E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706180 magnetization      -0.0002285

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  0.6311  0.6311

  free energy =  -0.182336760312E+04  energy without entropy=  -0.182336760312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1467
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6843: real time      0.6906
  RMM-DIIS:  cpu time      2.6010: real time      2.6236
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5812: real time      4.6172

 eigenvalue-minimisations  :  2490
 total energy-change (2. order) :-0.1745304E-03  (-0.1584425E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706180 magnetization      -0.0002285

  free energy =  -0.182336777766E+04  energy without entropy=  -0.182336777766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1432: real time      0.1441
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7053: real time      1.7199
    FORCOR:  cpu time      1.1912: real time      1.1973
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777766 eV

  energy  without entropy=    -1823.36777766  energy(sigma->0) =    -1823.36777766
 
 d Force = 0.6433042E-06[ 0.529E-06, 0.758E-06]  d Energy =-0.1872079E-04 0.194E-04
 d Force = 0.5299912E-04[ 0.521E-04, 0.539E-04]  d Ewald  = 0.5299957E-04-0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2043: real time      1.2109


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003937    0.001807
  FORCE total and by dimension    0.031291    0.003709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367778  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367729 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
    WAVPRE:  cpu time      0.4343: real time      0.4952
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135673.98 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6264: real time      0.6316
     LOOP+:  cpu time     27.5736: real time     27.8682


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0142: real time      1.0194
     EDDAV:  cpu time      6.9807: real time      7.0395
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.2935: real time      8.3600

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.3930884E-01  (-0.1276608E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703491 magnetization      -0.0003308

  free energy =  -0.182332829428E+04  energy without entropy=  -0.182332829428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0151: real time      1.0201
    EDDIAG:  cpu time      0.7922: real time      0.7983
  RMM-DIIS:  cpu time      3.2108: real time      3.2387
    ORTHCH:  cpu time      0.1648: real time      0.1665
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4759: real time      5.5190

 eigenvalue-minimisations  :  3259
 total energy-change (2. order) :-0.3236209E-01  (-0.3236359E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700487 magnetization      -0.0014124

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4976
  0.4976

  free energy =  -0.182336065637E+04  energy without entropy=  -0.182336065637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1721: real time      0.1734
    SETDIJ:  cpu time      1.0123: real time      1.0178
    EDDIAG:  cpu time      0.6375: real time      0.6431
  RMM-DIIS:  cpu time      3.3896: real time      3.4186
    ORTHCH:  cpu time      0.1405: real time      0.1417
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5007: real time      5.5442

 eigenvalue-minimisations  :  3446
 total energy-change (2. order) :-0.6162944E-02  (-0.5831407E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6695878 magnetization      -0.0011654

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5467
  0.5467  0.5467

  free energy =  -0.182336681932E+04  energy without entropy=  -0.182336681932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6814: real time      0.6872
  RMM-DIIS:  cpu time      2.9073: real time      2.9318
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1514: real time      0.1526
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0402: real time      5.0788

 eigenvalue-minimisations  :  2853
 total energy-change (2. order) :-0.8637642E-03  (-0.8329488E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6700821 magnetization      -0.0007264

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6038
  0.6789  0.6789  0.4537

  free energy =  -0.182336768308E+04  energy without entropy=  -0.182336768308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1609
    SETDIJ:  cpu time      1.0129: real time      1.0175
    EDDIAG:  cpu time      0.6348: real time      0.6403
  RMM-DIIS:  cpu time      2.5006: real time      2.5221
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4437: real time      4.4800

 eigenvalue-minimisations  :  2425
 total energy-change (2. order) :-0.1188885E-03  (-0.1155466E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6700821 magnetization      -0.0007264

  free energy =  -0.182336780197E+04  energy without entropy=  -0.182336780197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7299: real time      1.7437
    FORCOR:  cpu time      1.1903: real time      1.1959
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780197 eV

  energy  without entropy=    -1823.36780197  energy(sigma->0) =    -1823.36780197
 
 d Force = 0.6474405E-06[ 0.529E-06, 0.766E-06]  d Energy = 0.2431496E-04-0.237E-04
 d Force = 0.5605897E-05[ 0.476E-05, 0.645E-05]  d Ewald  = 0.5605754E-05 0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004006    0.001839
  FORCE total and by dimension    0.031852    0.003805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
    WAVPRE:  cpu time      0.4426: real time      0.5067
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135674.30 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6325
     LOOP+:  cpu time     34.2587: real time     34.6374


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1495
    SETDIJ:  cpu time      1.0162: real time      1.0209
     EDDAV:  cpu time      5.4185: real time      5.5015
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1474
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.7329: real time      6.8243

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) : 0.1299968E-01  (-0.1579374E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6719159 magnetization      -0.0003173

  free energy =  -0.182335468340E+04  energy without entropy=  -0.182335468340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0134: real time      1.0179
    EDDIAG:  cpu time      0.6511: real time      0.6567
  RMM-DIIS:  cpu time      3.1963: real time      3.2239
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2942: real time      5.3351

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.1022184E-01  (-0.1021937E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6711780 magnetization       0.0002228

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5504
  0.5504

  free energy =  -0.182336490524E+04  energy without entropy=  -0.182336490524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0131: real time      1.0179
    EDDIAG:  cpu time      0.6339: real time      0.6393
  RMM-DIIS:  cpu time      3.5231: real time      3.5536
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6009: real time      5.6447

 eigenvalue-minimisations  :  3479
 total energy-change (2. order) :-0.2620479E-02  (-0.2543481E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6704551 magnetization       0.0001479

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5894
  0.5894  0.5894

  free energy =  -0.182336752571E+04  energy without entropy=  -0.182336752571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6371: real time      0.6426
  RMM-DIIS:  cpu time      2.7062: real time      2.7293
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7884: real time      4.8250

 eigenvalue-minimisations  :  2654
 total energy-change (2. order) :-0.2624573E-03  (-0.2540916E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709630 magnetization       0.0001471

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  0.8691  0.8691  0.5642

  free energy =  -0.182336778817E+04  energy without entropy=  -0.182336778817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0122: real time      1.0169
    EDDIAG:  cpu time      0.6352: real time      0.6406
  RMM-DIIS:  cpu time      2.3493: real time      2.3702
    ORTHCH:  cpu time      0.1602: real time      0.1615
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3049: real time      4.3382

 eigenvalue-minimisations  :  2177
 total energy-change (2. order) :-0.3532647E-04  (-0.3583463E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709630 magnetization       0.0001471

  free energy =  -0.182336782350E+04  energy without entropy=  -0.182336782350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7066: real time      1.7201
    FORCOR:  cpu time      1.1900: real time      1.1957
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782350 eV

  energy  without entropy=    -1823.36782350  energy(sigma->0) =    -1823.36782350
 
 d Force = 0.6382170E-06[ 0.508E-06, 0.769E-06]  d Energy = 0.2152823E-04-0.209E-04
 d Force =-0.4174094E-04[-0.426E-04,-0.409E-04]  d Ewald  =-0.4174101E-04 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2048: real time      1.2111


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004106    0.001874
  FORCE total and by dimension    0.032465    0.003907
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367774 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time     12.5427: real time     13.1794
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135675.05 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6262: real time      0.6311
     LOOP+:  cpu time     44.2980: real time     45.2248


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0163: real time      1.0211
     EDDAV:  cpu time      5.4072: real time      5.4543
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.7210: real time      6.7752

 eigenvalue-minimisations  :  3348
 total energy-change (2. order) : 0.1127862E-01  (-0.4074613E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6724645 magnetization       0.0009184

  free energy =  -0.182335650956E+04  energy without entropy=  -0.182335650956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1873
    SETDIJ:  cpu time      1.0146: real time      1.0194
    EDDIAG:  cpu time      0.6442: real time      0.6497
  RMM-DIIS:  cpu time      3.2112: real time      3.2379
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3088: real time      5.3843

 eigenvalue-minimisations  :  3213
 total energy-change (2. order) :-0.8807541E-02  (-0.8807406E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6714877 magnetization      -0.0001918

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5738
  0.5738

  free energy =  -0.182336531710E+04  energy without entropy=  -0.182336531710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0141: real time      1.0187
    EDDIAG:  cpu time      0.6358: real time      0.6412
  RMM-DIIS:  cpu time      3.2792: real time      3.3069
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3624: real time      5.4033

 eigenvalue-minimisations  :  3325
 total energy-change (2. order) :-0.2246433E-02  (-0.2132625E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709874 magnetization      -0.0002154

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6136  0.6136

  free energy =  -0.182336756353E+04  energy without entropy=  -0.182336756353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.6376: real time      0.6431
  RMM-DIIS:  cpu time      2.6597: real time      2.6818
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7438: real time      4.7793

 eigenvalue-minimisations  :  2462
 total energy-change (2. order) :-0.2150841E-03  (-0.1979662E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6713159 magnetization      -0.0001794

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7508
  0.8474  0.8474  0.5574

  free energy =  -0.182336777861E+04  energy without entropy=  -0.182336777861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0158: real time      1.0208
    EDDIAG:  cpu time      0.6786: real time      0.6877
  RMM-DIIS:  cpu time      2.3120: real time      2.3314
    ORTHCH:  cpu time      0.1384: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2932: real time      4.3295

 eigenvalue-minimisations  :  2081
 total energy-change (2. order) :-0.4509954E-04  (-0.4370385E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6713159 magnetization      -0.0001794

  free energy =  -0.182336782371E+04  energy without entropy=  -0.182336782371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1430
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      1.7044: real time      1.7172
    FORCOR:  cpu time      1.1926: real time      1.1984
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782371 eV

  energy  without entropy=    -1823.36782371  energy(sigma->0) =    -1823.36782371
 
 d Force = 0.5761931E-06[ 0.400E-06, 0.752E-06]  d Energy = 0.2147790E-06 0.361E-06
 d Force =-0.8754191E-04[-0.884E-04,-0.867E-04]  d Ewald  =-0.8754180E-04-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004159    0.001914
  FORCE total and by dimension    0.033146    0.003992
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.4879: real time      0.5853
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135674.73 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6301: real time      0.6351
     LOOP+:  cpu time     31.9585: real time     32.3596


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0167: real time      1.0215
     EDDAV:  cpu time      5.4457: real time      6.4331
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.7629: real time      7.7576

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.2522942E-02  (-0.1352889E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6715764 magnetization      -0.0002316

  free energy =  -0.182336525567E+04  energy without entropy=  -0.182336525567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0156: real time      1.0223
    EDDIAG:  cpu time      0.7367: real time      0.7425
  RMM-DIIS:  cpu time      2.9527: real time      2.9782
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1375: real time      5.1789

 eigenvalue-minimisations  :  3018
 total energy-change (2. order) :-0.1986203E-02  (-0.1986041E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6711649 magnetization       0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5980
  0.5980

  free energy =  -0.182336724187E+04  energy without entropy=  -0.182336724187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6516: real time      0.6574
  RMM-DIIS:  cpu time      3.0042: real time      3.0303
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1596: real time      0.1652
    MIXING:  cpu time      0.0028: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      5.1160: real time      5.1624

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.5175571E-03  (-0.4814667E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709703 magnetization       0.0000306

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  0.6168  0.6168

  free energy =  -0.182336775943E+04  energy without entropy=  -0.182336775943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2229: real time      0.2542
    SETDIJ:  cpu time      1.0315: real time      1.0362
    EDDIAG:  cpu time      0.6386: real time      0.6442
  RMM-DIIS:  cpu time      2.3548: real time      2.3749
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3860: real time      4.4488

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.5788452E-04  (-0.4999281E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6709703 magnetization       0.0000306

  free energy =  -0.182336781732E+04  energy without entropy=  -0.182336781732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0541: real time      0.0543
    FORNL :  cpu time      1.7100: real time      1.7236
    FORCOR:  cpu time      1.1915: real time      1.1970
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781732 eV

  energy  without entropy=    -1823.36781732  energy(sigma->0) =    -1823.36781732
 
 d Force = 0.5656022E-06[ 0.474E-06, 0.657E-06]  d Energy =-0.6397415E-05 0.696E-05
 d Force =-0.1329420E-03[-0.134E-03,-0.132E-03]  d Ewald  =-0.1329422E-03 0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004213    0.001936
  FORCE total and by dimension    0.033534    0.004064
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
    WAVPRE:  cpu time      0.4327: real time      0.4854
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135674.92 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6254: real time      0.6304
     LOOP+:  cpu time     26.8779: real time     28.1180


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0158: real time      1.0206
     EDDAV:  cpu time      5.1015: real time      5.1419
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4158: real time      6.4634

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.8754253E-02  (-0.1560714E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6718874 magnetization       0.0006806

  free energy =  -0.182335900518E+04  energy without entropy=  -0.182335900518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1699: real time      0.1776
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6470: real time      0.6524
  RMM-DIIS:  cpu time      3.2432: real time      3.2920
    ORTHCH:  cpu time      0.1410: real time      0.1423
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3618: real time      5.4310

 eigenvalue-minimisations  :  3190
 total energy-change (2. order) :-0.6580016E-02  (-0.6580903E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6713755 magnetization       0.0003433

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5215
  0.5215

  free energy =  -0.182336558519E+04  energy without entropy=  -0.182336558519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0134: real time      1.0187
    EDDIAG:  cpu time      0.6426: real time      0.6479
  RMM-DIIS:  cpu time      3.4000: real time      3.4284
    ORTHCH:  cpu time      0.1416: real time      0.1431
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4925: real time      5.5351

 eigenvalue-minimisations  :  3371
 total energy-change (2. order) :-0.2018566E-02  (-0.1943042E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708248 magnetization       0.0001231

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5304
  0.5304  0.5304

  free energy =  -0.182336760376E+04  energy without entropy=  -0.182336760376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.6603: real time      2.6824
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5955: real time      4.6302

 eigenvalue-minimisations  :  2485
 total energy-change (2. order) :-0.1815050E-03  (-0.1673304E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708248 magnetization       0.0001231

  free energy =  -0.182336778527E+04  energy without entropy=  -0.182336778527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1431
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7575: real time      1.7712
    FORCOR:  cpu time      1.1914: real time      1.1974
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778527 eV

  energy  without entropy=    -1823.36778527  energy(sigma->0) =    -1823.36778527
 
 d Force = 0.6547471E-06[ 0.576E-06, 0.733E-06]  d Energy =-0.3205036E-04 0.327E-04
 d Force =-0.1769335E-03[-0.178E-03,-0.176E-03]  d Ewald  =-0.1769333E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2042: real time      1.2108


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004260    0.001966
  FORCE total and by dimension    0.034057    0.004075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367734 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
    WAVPRE:  cpu time      0.4353: real time      0.4944
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135674.94 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6258: real time      0.6308
     LOOP+:  cpu time     27.3866: real time     27.6878


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0156: real time      1.0207
     EDDAV:  cpu time      5.2737: real time      5.3173
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.5891: real time      6.6403

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.1499359E-01  (-0.2580974E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6696056 magnetization      -0.0006095

  free energy =  -0.182335261017E+04  energy without entropy=  -0.182335261017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0125: real time      1.0186
    EDDIAG:  cpu time      0.6447: real time      0.6502
  RMM-DIIS:  cpu time      3.1286: real time      3.1555
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2193: real time      5.2608

 eigenvalue-minimisations  :  3197
 total energy-change (2. order) :-0.1216363E-01  (-0.1216389E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6704392 magnetization      -0.0000535

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5357
  0.5357

  free energy =  -0.182336477380E+04  energy without entropy=  -0.182336477380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.7271: real time      0.7327
  RMM-DIIS:  cpu time      3.2730: real time      3.3042
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4438: real time      5.4888

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.2583546E-02  (-0.2388882E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6706593 magnetization       0.0001014

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.5856  0.5856

  free energy =  -0.182336735735E+04  energy without entropy=  -0.182336735735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6367: real time      0.6421
  RMM-DIIS:  cpu time      2.7906: real time      2.8144
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8741: real time      4.9116

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3788908E-03  (-0.3379456E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6711124 magnetization       0.0000915

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.8042  0.8042  0.5252

  free energy =  -0.182336773624E+04  energy without entropy=  -0.182336773624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2082: real time      0.2099
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6411: real time      0.6464
  RMM-DIIS:  cpu time      2.3725: real time      2.3941
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3727: real time      4.4075

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.7571437E-04  (-0.7211265E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6711124 magnetization       0.0000915

  free energy =  -0.182336781195E+04  energy without entropy=  -0.182336781195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0499: real time      0.0500
    FORNL :  cpu time      1.7040: real time      1.7180
    FORCOR:  cpu time      1.1899: real time      1.1960
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781195 eV

  energy  without entropy=    -1823.36781195  energy(sigma->0) =    -1823.36781195
 
 d Force = 0.7250478E-06[ 0.605E-06, 0.845E-06]  d Energy = 0.2668553E-04-0.260E-04
 d Force =-0.2187871E-03[-0.220E-03,-0.218E-03]  d Ewald  =-0.2187872E-03 0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2055: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004286    0.001986
  FORCE total and by dimension    0.034407    0.004105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
    WAVPRE:  cpu time      0.4430: real time      0.4873
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135675.32 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6256: real time      0.6305
     LOOP+:  cpu time     31.9724: real time     32.2776


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0146: real time      1.0196
     EDDAV:  cpu time      5.2886: real time      5.3317
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1495: real time      0.1504
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.6034: real time      6.6541

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.8875001E-02  (-0.9451511E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6726184 magnetization       0.0006020

  free energy =  -0.182335886124E+04  energy without entropy=  -0.182335886124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1684: real time      0.1752
    SETDIJ:  cpu time      1.0126: real time      1.0171
    EDDIAG:  cpu time      0.6522: real time      0.6577
  RMM-DIIS:  cpu time      3.2064: real time      3.2332
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3267: real time      5.3724

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.6744525E-02  (-0.6744157E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6717153 magnetization       0.0001113

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  0.5692

  free energy =  -0.182336560576E+04  energy without entropy=  -0.182336560576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0134: real time      1.0181
    EDDIAG:  cpu time      0.6397: real time      0.6450
  RMM-DIIS:  cpu time      3.4172: real time      3.4480
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5035: real time      5.5474

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.2032942E-02  (-0.1971440E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709258 magnetization       0.0000474

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5707
  0.5707  0.5707

  free energy =  -0.182336763870E+04  energy without entropy=  -0.182336763870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0111: real time      1.0159
    EDDIAG:  cpu time      0.6412: real time      0.6467
  RMM-DIIS:  cpu time      2.6069: real time      2.6445
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5448: real time      4.5947

 eigenvalue-minimisations  :  2479
 total energy-change (2. order) :-0.1503877E-03  (-0.1415079E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6709258 magnetization       0.0000474

  free energy =  -0.182336778909E+04  energy without entropy=  -0.182336778909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1438: real time      0.1456
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7527: real time      1.7722
    FORCOR:  cpu time      1.1901: real time      1.1958
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778909 eV

  energy  without entropy=    -1823.36778909  energy(sigma->0) =    -1823.36778909
 
 d Force = 0.7542097E-06[ 0.630E-06, 0.879E-06]  d Energy =-0.2286068E-04 0.236E-04
 d Force =-0.2589924E-03[-0.260E-03,-0.258E-03]  d Ewald  =-0.2589923E-03-0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004272    0.002008
  FORCE total and by dimension    0.034784    0.004151
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
    WAVPRE:  cpu time      0.4370: real time      0.4904
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.40 KBytes
  max/ min on nodes  :       7003.92       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6327
     LOOP+:  cpu time     27.5009: real time     27.8009


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1471
    SETDIJ:  cpu time      1.0158: real time      1.0206
     EDDAV:  cpu time      5.6933: real time      5.7364
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.0096: real time      7.0601

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.9806522E-02  (-0.1011125E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6721091 magnetization       0.0000378

  free energy =  -0.182335783218E+04  energy without entropy=  -0.182335783218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0126: real time      1.0171
    EDDIAG:  cpu time      0.6457: real time      0.6511
  RMM-DIIS:  cpu time      3.1727: real time      3.2040
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2645: real time      5.3091

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.7628028E-02  (-0.7626782E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6711888 magnetization      -0.0002910

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5433
  0.5433

  free energy =  -0.182336546021E+04  energy without entropy=  -0.182336546021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0649: real time      1.0697
    EDDIAG:  cpu time      1.5894: real time      1.5981
  RMM-DIIS:  cpu time      3.3415: real time      3.3717
    ORTHCH:  cpu time      0.1367: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.4280: real time      6.4748

 eigenvalue-minimisations  :  3415
 total energy-change (2. order) :-0.2074157E-02  (-0.2023028E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6704279 magnetization      -0.0001536

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5736
  0.5736  0.5736

  free energy =  -0.182336753437E+04  energy without entropy=  -0.182336753437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1468
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6359: real time      0.6416
  RMM-DIIS:  cpu time      2.7316: real time      2.7560
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0025: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      4.8101: real time      4.8623

 eigenvalue-minimisations  :  2595
 total energy-change (2. order) :-0.2502061E-03  (-0.2433615E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6708363 magnetization      -0.0001012

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  0.7932  0.7932  0.5211

  free energy =  -0.182336778457E+04  energy without entropy=  -0.182336778457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0123: real time      1.0170
    EDDIAG:  cpu time      0.7009: real time      0.7071
  RMM-DIIS:  cpu time      2.3265: real time      2.3466
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3255: real time      4.3586

 eigenvalue-minimisations  :  2170
 total energy-change (2. order) :-0.4220370E-04  (-0.4210776E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6708363 magnetization      -0.0001012

  free energy =  -0.182336782677E+04  energy without entropy=  -0.182336782677E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7087: real time      1.7221
    FORCOR:  cpu time      1.1893: real time      1.1952
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782677 eV

  energy  without entropy=    -1823.36782677  energy(sigma->0) =    -1823.36782677
 
 d Force = 0.7845531E-06[ 0.658E-06, 0.911E-06]  d Energy = 0.3768455E-04-0.369E-04
 d Force =-0.2961578E-03[-0.297E-03,-0.295E-03]  d Ewald  =-0.2961578E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004338    0.002008
  FORCE total and by dimension    0.034781    0.004192
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367773 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.985
    WAVPRE:  cpu time      0.4347: real time      0.4883
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135677.73 KBytes
  max/ min on nodes  :       7004.05       4275.42

    ORTHCH:  cpu time      0.6597: real time      0.6649
     LOOP+:  cpu time     33.3415: real time     33.6684


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1482
    SETDIJ:  cpu time      1.0182: real time      1.0229
     EDDAV:  cpu time      7.4971: real time      7.5586
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      8.8117: real time      8.8803

 eigenvalue-minimisations  :  5154
 total energy-change (2. order) : 0.3127561E+00  (-0.1588341E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6582245 magnetization      -0.0128882

  free energy =  -0.182305502844E+04  energy without entropy=  -0.182305502844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1717: real time      0.1895
    SETDIJ:  cpu time      1.0291: real time      1.0340
    EDDIAG:  cpu time      0.6477: real time      0.6534
  RMM-DIIS:  cpu time      3.3068: real time      3.3348
    ORTHCH:  cpu time      0.1277: real time      0.1906
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4318: real time      5.5520

 eigenvalue-minimisations  :  3401
 total energy-change (2. order) :-0.2557577E+00  (-0.2557916E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6632693 magnetization      -0.0033840

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4693
  0.4693

  free energy =  -0.182331078615E+04  energy without entropy=  -0.182331078615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6414: real time      0.6467
  RMM-DIIS:  cpu time      3.5883: real time      3.6204
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6759: real time      5.7217

 eigenvalue-minimisations  :  3671
 total energy-change (2. order) :-0.4942001E-01  (-0.4041786E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6657559 magnetization       0.0001401

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5858
  0.5858  0.5858

  free energy =  -0.182336020616E+04  energy without entropy=  -0.182336020616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.7313: real time      0.7377
  RMM-DIIS:  cpu time      3.4014: real time      3.4321
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5765: real time      5.6217

 eigenvalue-minimisations  :  3513
 total energy-change (2. order) :-0.6704421E-02  (-0.6143266E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6682377 magnetization       0.0007086

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  0.6841  0.6841  0.4437

  free energy =  -0.182336691058E+04  energy without entropy=  -0.182336691058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6420: real time      0.6477
  RMM-DIIS:  cpu time      3.0744: real time      3.1011
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.1615: real time      5.2021

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.7700525E-03  (-0.7393088E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6694980 magnetization       0.0005942

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.8340  0.8340  0.4677  0.4677

  free energy =  -0.182336768063E+04  energy without entropy=  -0.182336768063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1520
    SETDIJ:  cpu time      1.0141: real time      1.0190
    EDDIAG:  cpu time      0.6408: real time      0.6465
  RMM-DIIS:  cpu time      2.5152: real time      2.5369
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4587: real time      4.4936

 eigenvalue-minimisations  :  2451
 total energy-change (2. order) :-0.1183218E-03  (-0.1096669E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6694980 magnetization       0.0005942

  free energy =  -0.182336779896E+04  energy without entropy=  -0.182336779896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.001
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7028: real time      1.7171
    FORCOR:  cpu time      1.1908: real time      1.1969
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779896 eV

  energy  without entropy=    -1823.36779896  energy(sigma->0) =    -1823.36779896
 
 d Force = 0.8138548E-06[ 0.690E-06, 0.938E-06]  d Energy =-0.2781917E-04 0.286E-04
 d Force =-0.3301547E-03[-0.331E-03,-0.329E-03]  d Ewald  =-0.3301548E-03 0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004426    0.002014
  FORCE total and by dimension    0.034884    0.004250
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
    WAVPRE:  cpu time      0.4402: real time      0.4922
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135677.38 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6285: real time      0.6337
     LOOP+:  cpu time     40.5925: real time     41.0501


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1488
    SETDIJ:  cpu time      1.0453: real time      1.0515
     EDDAV:  cpu time      9.2588: real time      9.3390
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      0.1587: real time      0.1599
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time     10.6211: real time     10.7103

 eigenvalue-minimisations  :  6012
 total energy-change (2. order) : 0.1014205E+00  (-0.3457887E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6658612 magnetization      -0.0003677

  free energy =  -0.182326626014E+04  energy without entropy=  -0.182326626014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1685: real time      0.1698
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      3.3183: real time      3.3465
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0006: real time      0.0355
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4309: real time      5.5081

 eigenvalue-minimisations  :  3423
 total energy-change (2. order) :-0.8034298E-01  (-0.8031842E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6671803 magnetization       0.0000428

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5966
  0.5966

  free energy =  -0.182334660312E+04  energy without entropy=  -0.182334660312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6416: real time      0.6470
  RMM-DIIS:  cpu time      3.7270: real time      3.7585
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8134: real time      5.8584

 eigenvalue-minimisations  :  3766
 total energy-change (2. order) :-0.1859735E-01  (-0.1745061E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6674261 magnetization       0.0004627

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750  0.6750

  free energy =  -0.182336520047E+04  energy without entropy=  -0.182336520047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      3.4281: real time      3.4580
    ORTHCH:  cpu time      0.1377: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5105: real time      5.5542

 eigenvalue-minimisations  :  3525
 total energy-change (2. order) :-0.2279196E-02  (-0.2161263E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6698319 magnetization       0.0002458

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8641
  0.9884  0.9884  0.6153

  free energy =  -0.182336747967E+04  energy without entropy=  -0.182336747967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6418: real time      0.6472
  RMM-DIIS:  cpu time      2.9355: real time      2.9603
    ORTHCH:  cpu time      0.1385: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0267: real time      5.0651

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.2841763E-03  (-0.2785460E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6719266 magnetization       0.0001129

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9712
  1.6761  0.8120  0.8120  0.5848

  free energy =  -0.182336776384E+04  energy without entropy=  -0.182336776384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1671: real time      0.1721
    SETDIJ:  cpu time      1.0117: real time      1.0166
    EDDIAG:  cpu time      0.6403: real time      0.6459
  RMM-DIIS:  cpu time      2.4327: real time      2.4531
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3896: real time      4.4266

 eigenvalue-minimisations  :  2332
 total energy-change (2. order) :-0.5889402E-04  (-0.5628430E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6719266 magnetization       0.0001129

  free energy =  -0.182336782274E+04  energy without entropy=  -0.182336782274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
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   83        0.000   0.000  -0.000   0.000
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   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000   0.000
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   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
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  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
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  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
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  156       -0.000  -0.000   0.000  -0.000
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  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
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  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000  -0.000
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  188       -0.000   0.000   0.000   0.000
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  190       -0.000   0.000   0.000   0.000
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  196        0.000   0.000   0.000   0.000
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  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
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  207        0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7341: real time      1.7486
    FORCOR:  cpu time      1.1898: real time      1.1960
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782274 eV

  energy  without entropy=    -1823.36782274  energy(sigma->0) =    -1823.36782274
 
 d Force = 0.8428591E-06[ 0.710E-06, 0.976E-06]  d Energy = 0.2378220E-04-0.229E-04
 d Force =-0.3625968E-03[-0.363E-03,-0.362E-03]  d Ewald  =-0.3625964E-03-0.407E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2382: real time      1.2452


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004374    0.002014
  FORCE total and by dimension    0.034877    0.004183
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.955
    WAVPRE:  cpu time      0.4417: real time      0.4931
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135676.49 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6243: real time      0.6295
     LOOP+:  cpu time     42.3272: real time     42.7631


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1481
    SETDIJ:  cpu time      1.0155: real time      1.0206
     EDDAV:  cpu time      9.1626: real time      9.2382
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.4720: real time     10.5552

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.5635640E+00  (-0.2325793E+01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6491373 magnetization      -0.0096233

  free energy =  -0.182280419982E+04  energy without entropy=  -0.182280419982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1475
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6435: real time      0.6490
  RMM-DIIS:  cpu time      3.5559: real time      3.5855
    ORTHCH:  cpu time      0.2082: real time      0.2095
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1616: real time      0.1626
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7330: real time      5.7768

 eigenvalue-minimisations  :  3453
 total energy-change (2. order) :-0.4342991E+00  (-0.4343659E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6603155 magnetization      -0.0055022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5050
  0.5050

  free energy =  -0.182323849890E+04  energy without entropy=  -0.182323849890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1723: real time      0.1735
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6361: real time      0.6418
  RMM-DIIS:  cpu time      3.6170: real time      3.6498
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1433: real time      0.1442
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7219: real time      5.7687

 eigenvalue-minimisations  :  3747
 total energy-change (2. order) :-0.1132774E+00  (-0.1052590E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6667665 magnetization      -0.0016266

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5811
  0.5811  0.5811

  free energy =  -0.182335177632E+04  energy without entropy=  -0.182335177632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6370: real time      0.6426
  RMM-DIIS:  cpu time      3.6354: real time      3.6672
    ORTHCH:  cpu time      0.1364: real time      0.1379
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.1864: real time      0.1875
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7635: real time      5.8098

 eigenvalue-minimisations  :  3747
 total energy-change (2. order) :-0.1337458E-01  (-0.1279571E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6689051 magnetization      -0.0002851

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.7758  0.7758  0.4914

  free energy =  -0.182336515090E+04  energy without entropy=  -0.182336515090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0374: real time      1.0424
    EDDIAG:  cpu time      0.6359: real time      0.6414
  RMM-DIIS:  cpu time      3.4439: real time      3.4742
    ORTHCH:  cpu time      0.1374: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5491: real time      5.5931

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.2258071E-02  (-0.2229553E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6702343 magnetization       0.0000047

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  1.0619  1.0619  0.5506  0.5506

  free energy =  -0.182336740897E+04  energy without entropy=  -0.182336740897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0124: real time      1.0179
    EDDIAG:  cpu time      0.6363: real time      0.6419
  RMM-DIIS:  cpu time      2.9281: real time      2.9537
    ORTHCH:  cpu time      0.1424: real time      0.1435
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0157: real time      5.0557

 eigenvalue-minimisations  :  2929
 total energy-change (2. order) :-0.3301552E-03  (-0.3209004E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6710561 magnetization       0.0000314

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9120
  1.3236  1.3236  0.6900  0.6900  0.5326

  free energy =  -0.182336773913E+04  energy without entropy=  -0.182336773913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0119: real time      1.0169
    EDDIAG:  cpu time      0.6353: real time      0.6407
  RMM-DIIS:  cpu time      2.4970: real time      2.5186
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4283: real time      4.4628

 eigenvalue-minimisations  :  2429
 total energy-change (2. order) :-0.7462475E-04  (-0.7129463E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6710561 magnetization       0.0000314

  free energy =  -0.182336781375E+04  energy without entropy=  -0.182336781375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1421
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7231: real time      1.7366
    FORCOR:  cpu time      1.2100: real time      1.2162
    FORHAR:  cpu time      0.0653: real time      0.0656
    MIXING:  cpu time      0.0036: real time      0.0037
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781375 eV

  energy  without entropy=    -1823.36781375  energy(sigma->0) =    -1823.36781375
 
 d Force = 0.8260616E-06[ 0.663E-06, 0.989E-06]  d Energy =-0.8986099E-05 0.981E-05
 d Force =-0.3900224E-03[-0.391E-03,-0.389E-03]  d Ewald  =-0.3900224E-03 0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2133: real time      1.2198


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004348    0.002017
  FORCE total and by dimension    0.034943    0.004111
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.4428: real time      0.5067
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135675.34 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.6281: real time      0.6332
     LOOP+:  cpu time     48.2125: real time     48.6591


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1512
    SETDIJ:  cpu time      1.0157: real time      1.0207
     EDDAV:  cpu time      9.3149: real time      9.4512
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     10.6301: real time     10.7740

 eigenvalue-minimisations  :  6084
 total energy-change (2. order) : 0.7516725E-01  (-0.1846069E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6559528 magnetization      -0.0099359

  free energy =  -0.182329257187E+04  energy without entropy=  -0.182329257187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1557: real time      0.1714
    SETDIJ:  cpu time      1.0120: real time      1.0168
    EDDIAG:  cpu time      0.6464: real time      0.6516
  RMM-DIIS:  cpu time      3.3833: real time      3.4123
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4854: real time      5.5422

 eigenvalue-minimisations  :  3481
 total energy-change (2. order) :-0.5914159E-01  (-0.5915435E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6665275 magnetization      -0.0067884

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5237
  0.5237

  free energy =  -0.182335171346E+04  energy without entropy=  -0.182335171346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.7190: real time      0.7247
  RMM-DIIS:  cpu time      3.6728: real time      3.7050
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8376: real time      5.8836

 eigenvalue-minimisations  :  3796
 total energy-change (2. order) :-0.1431164E-01  (-0.1298285E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6725790 magnetization      -0.0017865

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5321
  0.5321  0.5321

  free energy =  -0.182336602510E+04  energy without entropy=  -0.182336602510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      1.8750: real time      1.8870
  RMM-DIIS:  cpu time      3.2408: real time      3.2697
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.5609: real time      6.6102

 eigenvalue-minimisations  :  3185
 total energy-change (2. order) :-0.1414151E-02  (-0.1205465E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6723052 magnetization      -0.0011535

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.7561  0.7561  0.4812

  free energy =  -0.182336743925E+04  energy without entropy=  -0.182336743925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6398: real time      0.6454
  RMM-DIIS:  cpu time      2.8468: real time      2.8789
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1487: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9357: real time      4.9817

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3134888E-03  (-0.2935412E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6719429 magnetization      -0.0007598

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  1.0043  1.0043  0.5350  0.5350

  free energy =  -0.182336775274E+04  energy without entropy=  -0.182336775274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0120: real time      1.0172
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.4612: real time      2.4824
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3983: real time      4.4326

 eigenvalue-minimisations  :  2305
 total energy-change (2. order) :-0.6508848E-04  (-0.5867251E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6719429 magnetization      -0.0007598

  free energy =  -0.182336781783E+04  energy without entropy=  -0.182336781783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7673: real time      1.7860
    FORCOR:  cpu time      1.1893: real time      1.1951
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781783 eV

  energy  without entropy=    -1823.36781783  energy(sigma->0) =    -1823.36781783
 
 d Force = 0.8382802E-06[ 0.733E-06, 0.944E-06]  d Energy = 0.4078342E-05-0.324E-05
 d Force =-0.4127596E-03[-0.413E-03,-0.412E-03]  d Ewald  =-0.4127599E-03 0.364E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004266    0.002019
  FORCE total and by dimension    0.034967    0.004147
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.970
    WAVPRE:  cpu time     12.5298: real time     12.9838
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135675.90 KBytes
  max/ min on nodes  :       7004.30       4275.42

    ORTHCH:  cpu time      0.6261: real time      0.6313
     LOOP+:  cpu time     55.4757: real time     56.3798


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1502
    SETDIJ:  cpu time      1.0241: real time      1.0294
     EDDAV:  cpu time      6.7667: real time      6.8243
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.0887: real time      8.1541

 eigenvalue-minimisations  :  4518
 total energy-change (2. order) : 0.2833366E-01  (-0.7989332E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6701647 magnetization      -0.0016263

  free energy =  -0.182333941908E+04  energy without entropy=  -0.182333941908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0169: real time      1.0219
    EDDIAG:  cpu time      0.6484: real time      0.6540
  RMM-DIIS:  cpu time      3.3370: real time      3.3667
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4346: real time      5.4781

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) :-0.2235277E-01  (-0.2235747E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6698708 magnetization       0.0007027

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5124
  0.5124

  free energy =  -0.182336177185E+04  energy without entropy=  -0.182336177185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1467
    SETDIJ:  cpu time      1.0141: real time      1.0192
    EDDIAG:  cpu time      0.6409: real time      0.6465
  RMM-DIIS:  cpu time      3.4720: real time      3.5024
    ORTHCH:  cpu time      0.1390: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5605: real time      5.6048

 eigenvalue-minimisations  :  3578
 total energy-change (2. order) :-0.5343690E-02  (-0.5019931E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6695517 magnetization       0.0008425

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5345
  0.5345  0.5345

  free energy =  -0.182336711554E+04  energy without entropy=  -0.182336711554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1731
    SETDIJ:  cpu time      1.0130: real time      1.0177
    EDDIAG:  cpu time      0.6822: real time      0.6877
  RMM-DIIS:  cpu time      2.8367: real time      2.8618
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9757: real time      5.0283

 eigenvalue-minimisations  :  2829
 total energy-change (2. order) :-0.5841509E-03  (-0.5294063E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6701100 magnetization       0.0006023

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.7037  0.7037  0.4599

  free energy =  -0.182336769969E+04  energy without entropy=  -0.182336769969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6377: real time      0.6431
  RMM-DIIS:  cpu time      2.4929: real time      2.5143
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4298: real time      4.4637

 eigenvalue-minimisations  :  2405
 total energy-change (2. order) :-0.1089819E-03  (-0.1041853E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6701100 magnetization       0.0006023

  free energy =  -0.182336780868E+04  energy without entropy=  -0.182336780868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7746: real time      1.7937
    FORCOR:  cpu time      1.2072: real time      1.2129
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780868 eV

  energy  without entropy=    -1823.36780868  energy(sigma->0) =    -1823.36780868
 
 d Force = 0.8565489E-06[ 0.700E-06, 0.101E-05]  d Energy =-0.9153424E-05 0.100E-04
 d Force =-0.4333784E-03[-0.434E-03,-0.433E-03]  d Ewald  =-0.4333783E-03-0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2094: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004294    0.001985
  FORCE total and by dimension    0.034382    0.004103
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.951
    WAVPRE:  cpu time      0.4375: real time      0.4913
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.05 KBytes
  max/ min on nodes  :       7004.36       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6322
     LOOP+:  cpu time     34.0518: real time     34.3962


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1472
    SETDIJ:  cpu time      1.0163: real time      1.0210
     EDDAV:  cpu time      6.9232: real time      6.9844
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1539: real time      0.1554
    MIXING:  cpu time      0.0100: real time      0.0100
    --------------------------------------------
      LOOP:  cpu time      8.2502: real time      8.3192

 eigenvalue-minimisations  :  4398
 total energy-change (2. order) : 0.5785536E-01  (-0.1567865E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6740689 magnetization      -0.0029490

  free energy =  -0.182330984434E+04  energy without entropy=  -0.182330984434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1750: real time      0.1763
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6457: real time      0.6511
  RMM-DIIS:  cpu time      3.2741: real time      3.3017
    ORTHCH:  cpu time      0.1428: real time      0.1440
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3993: real time      5.4404

 eigenvalue-minimisations  :  3346
 total energy-change (2. order) :-0.4693584E-01  (-0.4694657E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6700114 magnetization      -0.0032799

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5031
  0.5031

  free energy =  -0.182335678018E+04  energy without entropy=  -0.182335678018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0123: real time      1.0176
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      3.5097: real time      3.5424
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5938: real time      5.6404

 eigenvalue-minimisations  :  3553
 total energy-change (2. order) :-0.9446143E-02  (-0.8955360E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6682082 magnetization      -0.0021703

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5416
  0.5416  0.5416

  free energy =  -0.182336622632E+04  energy without entropy=  -0.182336622632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      3.0107: real time      3.0366
    ORTHCH:  cpu time      0.1379: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0967: real time      5.1364

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) :-0.1415621E-02  (-0.1381112E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6688468 magnetization      -0.0013496

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.6549  0.6549  0.4438

  free energy =  -0.182336764194E+04  energy without entropy=  -0.182336764194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.8022: real time      0.8086
  RMM-DIIS:  cpu time      2.6541: real time      2.6777
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7536: real time      4.7906

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1682419E-03  (-0.1677351E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6688468 magnetization      -0.0013496

  free energy =  -0.182336781018E+04  energy without entropy=  -0.182336781018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1468: real time      0.1503
    FORLOC:  cpu time      0.0503: real time      0.0504
    FORNL :  cpu time      1.7043: real time      1.7173
    FORCOR:  cpu time      1.1901: real time      1.1959
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781018 eV

  energy  without entropy=    -1823.36781018  energy(sigma->0) =    -1823.36781018
 
 d Force = 0.8576165E-06[ 0.746E-06, 0.969E-06]  d Energy = 0.1506218E-05-0.649E-06
 d Force =-0.4484800E-03[-0.449E-03,-0.448E-03]  d Ewald  =-0.4484797E-03-0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2047: real time      1.2109


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004162    0.001954
  FORCE total and by dimension    0.033845    0.003982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.974
    WAVPRE:  cpu time      0.4365: real time      0.4904
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135676.42 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6258: real time      0.6311
     LOOP+:  cpu time     34.5663: real time     34.9096


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1442: real time      0.1459
    SETDIJ:  cpu time      1.0204: real time      1.0250
     EDDAV:  cpu time      5.4782: real time      5.5252
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1475: real time      0.1483
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.7951: real time      6.8493

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) : 0.1754592E-01  (-0.3156248E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6723767 magnetization      -0.0019904

  free energy =  -0.182335009602E+04  energy without entropy=  -0.182335009602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6497: real time      0.6552
  RMM-DIIS:  cpu time      3.3678: real time      3.4013
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4635: real time      5.5105

 eigenvalue-minimisations  :  3412
 total energy-change (2. order) :-0.1394148E-01  (-0.1393690E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6703894 magnetization       0.0003201

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288

  free energy =  -0.182336403750E+04  energy without entropy=  -0.182336403750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1741: real time      0.1796
    SETDIJ:  cpu time      1.0144: real time      1.0194
    EDDIAG:  cpu time      0.6410: real time      0.6463
  RMM-DIIS:  cpu time      3.6066: real time      3.6371
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7217: real time      5.7699

 eigenvalue-minimisations  :  3554
 total energy-change (2. order) :-0.3477451E-02  (-0.3364783E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6698688 magnetization       0.0002098

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393  0.6393

  free energy =  -0.182336751495E+04  energy without entropy=  -0.182336751495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6414: real time      0.6469
  RMM-DIIS:  cpu time      3.7449: real time      3.7721
    ORTHCH:  cpu time      0.1398: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8357: real time      5.8767

 eigenvalue-minimisations  :  2759
 total energy-change (2. order) :-0.2748949E-03  (-0.2621253E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707435 magnetization       0.0001465

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8462
  0.9568  0.9568  0.6249

  free energy =  -0.182336778984E+04  energy without entropy=  -0.182336778984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0114: real time      1.0168
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      2.3664: real time      2.3865
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3019: real time      4.3354

 eigenvalue-minimisations  :  2234
 total energy-change (2. order) :-0.4156904E-04  (-0.4229215E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6707435 magnetization       0.0001465

  free energy =  -0.182336783141E+04  energy without entropy=  -0.182336783141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7045: real time      1.7177
    FORCOR:  cpu time      1.2017: real time      1.2085
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783141 eV

  energy  without entropy=    -1823.36783141  energy(sigma->0) =    -1823.36783141
 
 d Force = 0.8676959E-06[ 0.724E-06, 0.101E-05]  d Energy = 0.2122789E-04-0.204E-04
 d Force =-0.4597550E-03[-0.460E-03,-0.459E-03]  d Ewald  =-0.4597556E-03 0.618E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004122    0.001918
  FORCE total and by dimension    0.033213    0.003950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367772 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.938
    WAVPRE:  cpu time      0.4302: real time      0.4905
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135676.80 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6806: real time      0.6861
     LOOP+:  cpu time     33.6480: real time     33.9836


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1481
    SETDIJ:  cpu time      1.0153: real time      1.0204
     EDDAV:  cpu time      6.9338: real time      6.9908
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.2438: real time      8.3086

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.6980164E-01  (-0.8981150E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6664927 magnetization      -0.0053707

  free energy =  -0.182329798820E+04  energy without entropy=  -0.182329798820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0143: real time      1.0192
    EDDIAG:  cpu time      0.6501: real time      0.6557
  RMM-DIIS:  cpu time      3.2678: real time      3.2957
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3662: real time      5.4078

 eigenvalue-minimisations  :  3309
 total energy-change (2. order) :-0.5738409E-01  (-0.5739843E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6684175 magnetization      -0.0013502

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5254
  0.5254

  free energy =  -0.182335537229E+04  energy without entropy=  -0.182335537229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6425: real time      0.6480
  RMM-DIIS:  cpu time      3.3842: real time      3.4131
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4713: real time      5.5139

 eigenvalue-minimisations  :  3386
 total energy-change (2. order) :-0.1103068E-01  (-0.9929363E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6697046 magnetization       0.0001745

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001  0.6001

  free energy =  -0.182336640297E+04  energy without entropy=  -0.182336640297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6423: real time      0.6478
  RMM-DIIS:  cpu time      2.9327: real time      2.9568
    ORTHCH:  cpu time      0.1414: real time      0.1429
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0271: real time      5.0655

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1245760E-02  (-0.1116407E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6705418 magnetization       0.0002607

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7952  0.7952  0.5258

  free energy =  -0.182336764873E+04  energy without entropy=  -0.182336764873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6431: real time      0.6484
  RMM-DIIS:  cpu time      2.5425: real time      2.5652
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4828: real time      4.5178

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) :-0.1526959E-03  (-0.1433666E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6705418 magnetization       0.0002607

  free energy =  -0.182336780142E+04  energy without entropy=  -0.182336780142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1416: real time      0.1424
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7848: real time      1.7999
    FORCOR:  cpu time      1.1890: real time      1.1950
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780142 eV

  energy  without entropy=    -1823.36780142  energy(sigma->0) =    -1823.36780142
 
 d Force = 0.8253173E-06[ 0.676E-06, 0.974E-06]  d Energy =-0.2998815E-04 0.308E-04
 d Force =-0.4651645E-03[-0.466E-03,-0.465E-03]  d Ewald  =-0.4651647E-03 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004105    0.001895
  FORCE total and by dimension    0.032830    0.003848
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.4316: real time      0.5347
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135677.11 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6262: real time      0.6313
     LOOP+:  cpu time     34.1350: real time     34.5195


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1472
    SETDIJ:  cpu time      1.0159: real time      1.0209
     EDDAV:  cpu time      6.3376: real time      6.3896
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.6498: real time      7.7094

 eigenvalue-minimisations  :  4074
 total energy-change (2. order) : 0.3911679E-01  (-0.1348220E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6701042 magnetization      -0.0028682

  free energy =  -0.182332853193E+04  energy without entropy=  -0.182332853193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1545: real time      0.1841
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6504: real time      0.6559
  RMM-DIIS:  cpu time      3.2361: real time      3.2633
    ORTHCH:  cpu time      0.1402: real time      0.1411
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1683: real time      0.1695
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3655: real time      5.4350

 eigenvalue-minimisations  :  3284
 total energy-change (2. order) :-0.3124790E-01  (-0.3124774E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6690498 magnetization      -0.0009542

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5198
  0.5198

  free energy =  -0.182335977983E+04  energy without entropy=  -0.182335977983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      3.5237: real time      3.5542
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6080: real time      5.6520

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.7072015E-02  (-0.6805408E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6684402 magnetization       0.0002086

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5377
  0.5377  0.5377

  free energy =  -0.182336685185E+04  energy without entropy=  -0.182336685185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6394: real time      0.6448
  RMM-DIIS:  cpu time      3.0038: real time      3.0294
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0902: real time      5.1298

 eigenvalue-minimisations  :  2955
 total energy-change (2. order) :-0.8110557E-03  (-0.7843764E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6694825 magnetization       0.0001980

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.7506  0.7506  0.4893

  free energy =  -0.182336766290E+04  energy without entropy=  -0.182336766290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0104: real time      1.0196
    EDDIAG:  cpu time      0.6676: real time      0.6742
  RMM-DIIS:  cpu time      2.6063: real time      2.6283
    ORTHCH:  cpu time      0.1361: real time      0.1372
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5690: real time      4.6091

 eigenvalue-minimisations  :  2492
 total energy-change (2. order) :-0.1412661E-03  (-0.1396057E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6694825 magnetization       0.0001980

  free energy =  -0.182336780417E+04  energy without entropy=  -0.182336780417E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7034: real time      1.7171
    FORCOR:  cpu time      1.1883: real time      1.1949
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780417 eV

  energy  without entropy=    -1823.36780417  energy(sigma->0) =    -1823.36780417
 
 d Force = 0.8119995E-06[ 0.694E-06, 0.930E-06]  d Energy = 0.2745619E-05-0.193E-05
 d Force =-0.4654062E-03[-0.466E-03,-0.465E-03]  d Ewald  =-0.4654055E-03-0.655E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003961    0.001839
  FORCE total and by dimension    0.031846    0.003738
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.919 BETA=-0.923
    WAVPRE:  cpu time      0.4637: real time      0.5173
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135677.11 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6263: real time      0.6317
     LOOP+:  cpu time     33.7783: real time     34.1311


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0166: real time      1.0216
     EDDAV:  cpu time      5.2984: real time      5.3441
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1463
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.6144: real time      6.6678

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) : 0.1624013E-01  (-0.4052821E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6733043 magnetization       0.0007258

  free energy =  -0.182335142277E+04  energy without entropy=  -0.182335142277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1491
    SETDIJ:  cpu time      1.0142: real time      1.0193
    EDDIAG:  cpu time      0.7539: real time      0.7599
  RMM-DIIS:  cpu time      3.2300: real time      3.2587
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1456: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4335: real time      5.4769

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.1191270E-01  (-0.1191599E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6714679 magnetization       0.0007039

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5941
  0.5941

  free energy =  -0.182336333547E+04  energy without entropy=  -0.182336333547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0118: real time      1.0170
    EDDIAG:  cpu time      0.6503: real time      0.6558
  RMM-DIIS:  cpu time      3.5567: real time      3.5882
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6516: real time      5.6971

 eigenvalue-minimisations  :  3617
 total energy-change (2. order) :-0.4099783E-02  (-0.3996708E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6699689 magnetization       0.0003576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5462
  0.5462  0.5462

  free energy =  -0.182336743526E+04  energy without entropy=  -0.182336743526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0129: real time      1.0186
    EDDIAG:  cpu time      0.6365: real time      0.6423
  RMM-DIIS:  cpu time      2.7993: real time      2.8326
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8818: real time      4.9297

 eigenvalue-minimisations  :  2758
 total energy-change (2. order) :-0.3078297E-03  (-0.2929620E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6705486 magnetization       0.0002645

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7143
  0.8012  0.8012  0.5406

  free energy =  -0.182336774309E+04  energy without entropy=  -0.182336774309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      2.4594: real time      2.4816
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3981: real time      4.4331

 eigenvalue-minimisations  :  2303
 total energy-change (2. order) :-0.8198737E-04  (-0.8169630E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6705486 magnetization       0.0002645

  free energy =  -0.182336782507E+04  energy without entropy=  -0.182336782507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7431: real time      1.7572
    FORCOR:  cpu time      1.1925: real time      1.1985
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782507 eV

  energy  without entropy=    -1823.36782507  energy(sigma->0) =    -1823.36782507
 
 d Force = 0.7813462E-06[ 0.634E-06, 0.929E-06]  d Energy = 0.2090567E-04-0.201E-04
 d Force =-0.4630619E-03[-0.464E-03,-0.462E-03]  d Ewald  =-0.4630624E-03 0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003837    0.001792
  FORCE total and by dimension    0.031042    0.003684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367825  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.939 BETA=-0.944
    WAVPRE:  cpu time      0.4356: real time      0.4920
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135677.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6283: real time      0.6334
     LOOP+:  cpu time     32.4955: real time     32.8486


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0161: real time      1.0211
     EDDAV:  cpu time      5.2936: real time      5.3372
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.6083: real time      6.6595

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.1269219E-01  (-0.2002872E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6738347 magnetization       0.0010014

  free energy =  -0.182335505089E+04  energy without entropy=  -0.182335505089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1702
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6530: real time      0.6585
  RMM-DIIS:  cpu time      3.2279: real time      3.2556
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3283: real time      5.3895

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.9603800E-02  (-0.9607821E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6713083 magnetization       0.0012635

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  0.5599

  free energy =  -0.182336465469E+04  energy without entropy=  -0.182336465469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      3.5111: real time      3.5416
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5929: real time      5.6369

 eigenvalue-minimisations  :  3493
 total energy-change (2. order) :-0.2842579E-02  (-0.2790280E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6698655 magnetization       0.0006166

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5419
  0.5419  0.5419

  free energy =  -0.182336749727E+04  energy without entropy=  -0.182336749727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0319: real time      1.0405
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      2.7299: real time      2.7527
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8351: real time      4.8751

 eigenvalue-minimisations  :  2644
 total energy-change (2. order) :-0.2819008E-03  (-0.2760008E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6704161 magnetization       0.0004068

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.7750  0.7750  0.5066

  free energy =  -0.182336777917E+04  energy without entropy=  -0.182336777917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      2.4447: real time      2.4656
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3824: real time      4.4159

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.5204479E-04  (-0.5267460E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6704161 magnetization       0.0004068

  free energy =  -0.182336783122E+04  energy without entropy=  -0.182336783122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7084: real time      1.7214
    FORCOR:  cpu time      1.1902: real time      1.1971
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783122 eV

  energy  without entropy=    -1823.36783122  energy(sigma->0) =    -1823.36783122
 
 d Force = 0.7060874E-06[ 0.555E-06, 0.857E-06]  d Energy = 0.6143375E-05-0.544E-05
 d Force =-0.4542073E-03[-0.455E-03,-0.454E-03]  d Ewald  =-0.4542067E-03-0.575E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003823    0.001763
  FORCE total and by dimension    0.030535    0.003516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.984
    WAVPRE:  cpu time      0.4378: real time      0.4924
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135677.86 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6311
     LOOP+:  cpu time     32.2229: real time     32.5507


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0142: real time      1.0191
     EDDAV:  cpu time      7.1395: real time      7.1996
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1588: real time      0.1598
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.4631: real time      8.5308

 eigenvalue-minimisations  :  4722
 total energy-change (2. order) : 0.5489643E+00  (-0.2451761E+01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6796872 magnetization       0.0076208

  free energy =  -0.182281881486E+04  energy without entropy=  -0.182281881486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1507
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6448: real time      0.6503
  RMM-DIIS:  cpu time      3.2878: real time      3.3421
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1489: real time      0.1500
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3849: real time      5.4530

 eigenvalue-minimisations  :  3398
 total energy-change (2. order) :-0.4073195E+00  (-0.4074263E+00)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708965 magnetization       0.0107466

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4841
  0.4841

  free energy =  -0.182322613439E+04  energy without entropy=  -0.182322613439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.7338: real time      0.7431
  RMM-DIIS:  cpu time      3.6109: real time      3.6434
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7896: real time      5.8397

 eigenvalue-minimisations  :  3723
 total energy-change (2. order) :-0.1342831E+00  (-0.1308518E+00)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6653675 magnetization       0.0073919

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4843
  0.4843  0.4843

  free energy =  -0.182336041748E+04  energy without entropy=  -0.182336041748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6380: real time      0.6442
  RMM-DIIS:  cpu time      3.0533: real time      3.0802
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1378: real time      5.1790

 eigenvalue-minimisations  :  3077
 total energy-change (2. order) :-0.5837837E-02  (-0.6845459E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6658318 magnetization       0.0051271

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5427
  0.6035  0.6035  0.4211

  free energy =  -0.182336625532E+04  energy without entropy=  -0.182336625532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6443: real time      0.6498
  RMM-DIIS:  cpu time      2.9217: real time      2.9466
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0114: real time      5.0502

 eigenvalue-minimisations  :  2932
 total energy-change (2. order) :-0.1375139E-02  (-0.1363083E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6675335 magnetization       0.0036785

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6033
  0.7644  0.7644  0.4422  0.4422

  free energy =  -0.182336763046E+04  energy without entropy=  -0.182336763046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1499
    SETDIJ:  cpu time      1.5775: real time      1.5876
    EDDIAG:  cpu time      0.6838: real time      0.6895
  RMM-DIIS:  cpu time      2.6576: real time      2.6822
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.2064: real time      5.2492

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.1563684E-03  (-0.1491311E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6675335 magnetization       0.0036785

  free energy =  -0.182336778683E+04  energy without entropy=  -0.182336778683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.245



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001   0.004  -0.000   0.003
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7091: real time      1.7220
    FORCOR:  cpu time      1.2014: real time      1.2075
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778683 eV

  energy  without entropy=    -1823.36778683  energy(sigma->0) =    -1823.36778683
 
 d Force = 0.6174639E-06[ 0.458E-06, 0.777E-06]  d Energy =-0.4438945E-04 0.450E-04
 d Force =-0.4399887E-03[-0.441E-03,-0.439E-03]  d Ewald  =-0.4399887E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003885    0.001775
  FORCE total and by dimension    0.030748    0.003587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367723 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.948
    WAVPRE:  cpu time      0.4393: real time      0.4874
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135677.86 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6241: real time      0.6302
     LOOP+:  cpu time     40.4989: real time     40.8959


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0162: real time      1.0211
     EDDAV:  cpu time      6.1274: real time      6.2246
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.4434: real time      7.5480

 eigenvalue-minimisations  :  3852
 total energy-change (2. order) : 0.4642662E-01  (-0.2651691E-02)
 number of electron    1199.9999726 magnetization      -0.0000001
 augmentation part      -31.6714100 magnetization       0.0031668

  free energy =  -0.182332120384E+04  energy without entropy=  -0.182332120384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6464: real time      0.6517
  RMM-DIIS:  cpu time      3.3510: real time      3.3802
    ORTHCH:  cpu time      0.1371: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1721: real time      0.1731
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4718: real time      5.5147

 eigenvalue-minimisations  :  3458
 total energy-change (2. order) :-0.3510708E-01  (-0.3507268E-01)
 number of electron    1199.9999726 magnetization      -0.0000001
 augmentation part      -31.6687499 magnetization       0.0003099

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697

  free energy =  -0.182335631093E+04  energy without entropy=  -0.182335631093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6413: real time      0.6468
  RMM-DIIS:  cpu time      3.7580: real time      3.7906
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8437: real time      5.8899

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.1046796E-01  (-0.1010574E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6674064 magnetization       0.0004919

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695  0.6695

  free energy =  -0.182336677889E+04  energy without entropy=  -0.182336677889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1452: real time      0.1465
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6353: real time      0.6408
  RMM-DIIS:  cpu time      3.2316: real time      3.2660
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3112: real time      5.3594

 eigenvalue-minimisations  :  3197
 total energy-change (2. order) :-0.8187310E-03  (-0.7745781E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6695809 magnetization       0.0002442

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9328
  1.3855  0.7891  0.6239

  free energy =  -0.182336759762E+04  energy without entropy=  -0.182336759762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0119: real time      1.0168
    EDDIAG:  cpu time      0.6379: real time      0.6433
  RMM-DIIS:  cpu time      2.8520: real time      2.8760
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7888: real time      4.8255

 eigenvalue-minimisations  :  2821
 total energy-change (2. order) :-0.1988895E-03  (-0.1973373E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6695809 magnetization       0.0002442

  free energy =  -0.182336779651E+04  energy without entropy=  -0.182336779651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1450: real time      0.1464
    FORLOC:  cpu time      0.0470: real time      0.0473
    FORNL :  cpu time      1.7095: real time      1.7225
    FORCOR:  cpu time      1.2778: real time      1.2844
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779651 eV

  energy  without entropy=    -1823.36779651  energy(sigma->0) =    -1823.36779651
 
 d Force = 0.5251823E-06[ 0.348E-06, 0.702E-06]  d Energy = 0.9684831E-05-0.916E-05
 d Force =-0.4214856E-03[-0.422E-03,-0.421E-03]  d Ewald  =-0.4214856E-03 0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2626: real time      1.2777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003702    0.001708
  FORCE total and by dimension    0.029585    0.003451
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367732 eV

  maximum distance moved by ions :      0.11E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.865 BETA=-0.871
    WAVPRE:  cpu time      0.4449: real time      0.4988
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135677.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6765: real time      0.6820
     LOOP+:  cpu time     34.5367: real time     34.9349


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1502
    SETDIJ:  cpu time      1.0181: real time      1.0232
     EDDAV:  cpu time      9.3144: real time      9.3887
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time     10.6332: real time     10.7151

 eigenvalue-minimisations  :  6552
 total energy-change (2. order) : 0.2191740E+00  (-0.2271158E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6744571 magnetization      -0.0193639

  free energy =  -0.182314842363E+04  energy without entropy=  -0.182314842363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1507
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6482: real time      0.6536
  RMM-DIIS:  cpu time      3.3956: real time      3.4243
    ORTHCH:  cpu time      0.1372: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4912: real time      5.5332

 eigenvalue-minimisations  :  3474
 total energy-change (2. order) :-0.1797241E+00  (-0.1799380E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6671247 magnetization      -0.0074469

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5156
  0.5156

  free energy =  -0.182332814770E+04  energy without entropy=  -0.182332814770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6817: real time      0.6874
  RMM-DIIS:  cpu time      3.6625: real time      3.6955
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7910: real time      5.8378

 eigenvalue-minimisations  :  3737
 total energy-change (2. order) :-0.3407249E-01  (-0.3041639E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6639561 magnetization      -0.0021069

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6125
  0.6125  0.6125

  free energy =  -0.182336222019E+04  energy without entropy=  -0.182336222019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1913: real time      0.1961
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6406: real time      0.6460
  RMM-DIIS:  cpu time      3.6734: real time      3.7083
    ORTHCH:  cpu time      0.1404: real time      0.1414
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1516: real time      0.1525
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8145: real time      5.8660

 eigenvalue-minimisations  :  3687
 total energy-change (2. order) :-0.4784862E-02  (-0.4548356E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6667201 magnetization      -0.0005526

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7143
  0.8112  0.8112  0.5204

  free energy =  -0.182336700505E+04  energy without entropy=  -0.182336700505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1513
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.7197: real time      0.7276
  RMM-DIIS:  cpu time      3.2196: real time      3.2478
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3889: real time      5.4328

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.6872721E-03  (-0.6780569E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6693181 magnetization      -0.0003391

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8353
  1.0994  1.0994  0.5711  0.5711

  free energy =  -0.182336769232E+04  energy without entropy=  -0.182336769232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0123: real time      1.0170
    EDDIAG:  cpu time      0.6380: real time      0.6434
  RMM-DIIS:  cpu time      2.6077: real time      2.6306
    ORTHCH:  cpu time      0.1362: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5412: real time      4.5771

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.1195945E-03  (-0.1162231E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6693181 magnetization      -0.0003391

  free energy =  -0.182336781192E+04  energy without entropy=  -0.182336781192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1522: real time      0.1531
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7050: real time      1.7181
    FORCOR:  cpu time      1.1911: real time      1.1967
    FORHAR:  cpu time      0.0601: real time      0.0603
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781192 eV

  energy  without entropy=    -1823.36781192  energy(sigma->0) =    -1823.36781192
 
 d Force = 0.4305061E-06[ 0.292E-06, 0.569E-06]  d Energy = 0.1540533E-04-0.150E-04
 d Force =-0.3977175E-03[-0.398E-03,-0.397E-03]  d Ewald  =-0.3977177E-03 0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2113


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003509    0.001680
  FORCE total and by dimension    0.029093    0.003195
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.978
    WAVPRE:  cpu time     12.5522: real time     13.0009
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135677.11 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6266: real time      0.6316
     LOOP+:  cpu time     55.2570: real time     56.0610


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0169: real time      1.0407
     EDDAV:  cpu time      7.3064: real time      7.3686
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1465: real time      0.1473
    MIXING:  cpu time      0.0058: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      8.6252: real time      8.7137

 eigenvalue-minimisations  :  4890
 total energy-change (2. order) : 0.4449337E+00  (-0.1077837E+01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6549236 magnetization      -0.0156089

  free energy =  -0.182292275858E+04  energy without entropy=  -0.182292275858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0132: real time      1.0179
    EDDIAG:  cpu time      0.6505: real time      0.6558
  RMM-DIIS:  cpu time      4.9013: real time      4.9352
    ORTHCH:  cpu time      0.6165: real time      0.6189
       DOS:  cpu time      0.0265: real time      0.0266
    CHARGE:  cpu time      1.2766: real time      1.2810
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.6350: real time      8.6871

 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.3395095E+00  (-0.3395303E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6615709 magnetization      -0.0034147

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4723
  0.4723

  free energy =  -0.182326226806E+04  energy without entropy=  -0.182326226806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0250: real time      1.0300
    EDDIAG:  cpu time      0.6394: real time      0.6448
  RMM-DIIS:  cpu time      4.5551: real time      4.5895
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.6534: real time      6.7014

 eigenvalue-minimisations  :  3831
 total energy-change (2. order) :-0.9583450E-01  (-0.8888368E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6651988 magnetization       0.0010178

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5061
  0.5061  0.5061

  free energy =  -0.182335810256E+04  energy without entropy=  -0.182335810256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0126: real time      1.0173
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      3.2922: real time      3.3207
    ORTHCH:  cpu time      0.1364: real time      0.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3767: real time      5.4186

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) :-0.8126818E-02  (-0.7728336E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6673455 magnetization       0.0012110

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5723
  0.6434  0.6434  0.4301

  free energy =  -0.182336622937E+04  energy without entropy=  -0.182336622937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1726: real time      0.1783
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.7787: real time      0.7858
  RMM-DIIS:  cpu time      3.2261: real time      3.2540
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4780: real time      5.5256

 eigenvalue-minimisations  :  3157
 total energy-change (2. order) :-0.1364716E-02  (-0.1335284E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6687836 magnetization       0.0010077

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.8207  0.8207  0.4628  0.4628

  free energy =  -0.182336759409E+04  energy without entropy=  -0.182336759409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6390: real time      0.6445
  RMM-DIIS:  cpu time      2.6317: real time      2.6538
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5698: real time      4.6047

 eigenvalue-minimisations  :  2597
 total energy-change (2. order) :-0.1862177E-03  (-0.1751927E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6687836 magnetization       0.0010077

  free energy =  -0.182336778031E+04  energy without entropy=  -0.182336778031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time      0.1409: real time      0.1419
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7077: real time      1.7206
    FORCOR:  cpu time      1.1902: real time      1.1962
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778031 eV

  energy  without entropy=    -1823.36778031  energy(sigma->0) =    -1823.36778031
 
 d Force = 0.3912502E-06[ 0.268E-06, 0.514E-06]  d Energy =-0.3160973E-04 0.320E-04
 d Force =-0.3708048E-03[-0.371E-03,-0.370E-03]  d Ewald  =-0.3708042E-03-0.597E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003631    0.001706
  FORCE total and by dimension    0.029551    0.003396
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367780  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367715 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.937 BETA=-0.940
    WAVPRE:  cpu time      0.4385: real time      0.4920
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135676.86 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6254: real time      0.6304
     LOOP+:  cpu time     44.8125: real time     45.2219


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1513
    SETDIJ:  cpu time      1.0150: real time      1.0200
     EDDAV:  cpu time      6.9621: real time      7.0179
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.2780: real time      8.3413

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.4760523E-01  (-0.1255513E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6711334 magnetization       0.0005793

  free energy =  -0.182331998886E+04  energy without entropy=  -0.182331998886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1486
    SETDIJ:  cpu time      1.0123: real time      1.0171
    EDDIAG:  cpu time      0.6462: real time      0.6515
  RMM-DIIS:  cpu time      3.3851: real time      3.4143
    ORTHCH:  cpu time      0.1391: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4775: real time      5.5203

 eigenvalue-minimisations  :  3475
 total energy-change (2. order) :-0.3801434E-01  (-0.3800004E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6685702 magnetization       0.0020098

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.6290

  free energy =  -0.182335800319E+04  energy without entropy=  -0.182335800319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6413: real time      0.6469
  RMM-DIIS:  cpu time      3.7434: real time      3.8325
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8305: real time      5.9334

 eigenvalue-minimisations  :  3835
 total energy-change (2. order) :-0.8670219E-02  (-0.8110267E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6679801 magnetization       0.0015591

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713  0.6713

  free energy =  -0.182336667341E+04  energy without entropy=  -0.182336667341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6376: real time      0.6431
  RMM-DIIS:  cpu time      3.1268: real time      3.1544
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2085: real time      5.2498

 eigenvalue-minimisations  :  3190
 total energy-change (2. order) :-0.9355023E-03  (-0.8529070E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6699871 magnetization       0.0009109

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9326
  1.4406  0.7526  0.6045

  free energy =  -0.182336760891E+04  energy without entropy=  -0.182336760891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0122: real time      1.0177
    EDDIAG:  cpu time      0.6554: real time      0.6609
  RMM-DIIS:  cpu time      2.7409: real time      2.7645
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.6927: real time      4.7297

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1872523E-03  (-0.1803568E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6699871 magnetization       0.0009109

  free energy =  -0.182336779617E+04  energy without entropy=  -0.182336779617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7093: real time      1.7223
    FORCOR:  cpu time      1.1886: real time      1.1949
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779617 eV

  energy  without entropy=    -1823.36779617  energy(sigma->0) =    -1823.36779617
 
 d Force = 0.3077830E-06[ 0.112E-06, 0.504E-06]  d Energy = 0.1585818E-04-0.156E-04
 d Force =-0.3376052E-03[-0.338E-03,-0.337E-03]  d Ewald  =-0.3376057E-03 0.546E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2050: real time      1.2114


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003451    0.001671
  FORCE total and by dimension    0.028951    0.003275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367731 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.950
    WAVPRE:  cpu time      0.4311: real time      0.5049
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135676.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6263: real time      0.6318
     LOOP+:  cpu time     34.9537: real time     35.3699


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0151: real time      1.0202
     EDDAV:  cpu time      5.6122: real time      5.6582
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.9271: real time      6.9808

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.3088067E-01  (-0.8366691E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6800081 magnetization      -0.0025167

  free energy =  -0.182333672824E+04  energy without entropy=  -0.182333672824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6497: real time      0.6552
  RMM-DIIS:  cpu time      3.3383: real time      3.3809
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4336: real time      5.4898

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.2347791E-01  (-0.2353133E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6719332 magnetization      -0.0013591

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.182336020615E+04  energy without entropy=  -0.182336020615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1701: real time      0.1747
    SETDIJ:  cpu time      0.9943: real time      1.0200
    EDDIAG:  cpu time      0.6431: real time      0.6487
  RMM-DIIS:  cpu time      3.6774: real time      3.7086
    ORTHCH:  cpu time      0.1361: real time      0.1370
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7697: real time      5.8388

 eigenvalue-minimisations  :  3756
 total energy-change (2. order) :-0.6870521E-02  (-0.6650615E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6679027 magnetization      -0.0003314

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6701
  0.6701  0.6701

  free energy =  -0.182336707667E+04  energy without entropy=  -0.182336707667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      3.1509: real time      3.1776
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2354: real time      5.2760

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.6209075E-03  (-0.5976555E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6694212 magnetization      -0.0001223

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9070
  1.2381  0.8650  0.6178

  free energy =  -0.182336769758E+04  energy without entropy=  -0.182336769758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6390: real time      0.6445
  RMM-DIIS:  cpu time      2.6599: real time      2.6827
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5984: real time      4.6338

 eigenvalue-minimisations  :  2637
 total energy-change (2. order) :-0.1194515E-03  (-0.1226256E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6694212 magnetization      -0.0001223

  free energy =  -0.182336781703E+04  energy without entropy=  -0.182336781703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000   0.000
  288        0.000  -0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      1.7079: real time      1.7209
    FORCOR:  cpu time      1.1914: real time      1.1973
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781703 eV

  energy  without entropy=    -1823.36781703  energy(sigma->0) =    -1823.36781703
 
 d Force = 0.1834643E-06[ 0.225E-07, 0.344E-06]  d Energy = 0.2086347E-04-0.207E-04
 d Force =-0.3019513E-03[-0.302E-03,-0.302E-03]  d Ewald  =-0.3019511E-03-0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003118    0.001663
  FORCE total and by dimension    0.028798    0.002987
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
    WAVPRE:  cpu time      0.4301: real time      0.4890
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135675.83 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6267: real time      0.6319
     LOOP+:  cpu time     33.4333: real time     33.8034


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      1.0149: real time      1.0199
     EDDAV:  cpu time      6.7741: real time      6.8405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.0895: real time      8.1634

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) : 0.3520265E-01  (-0.1293888E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6740257 magnetization       0.0001126

  free energy =  -0.182333249493E+04  energy without entropy=  -0.182333249493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0016: real time      1.0259
    EDDIAG:  cpu time      0.6467: real time      0.6576
  RMM-DIIS:  cpu time      3.2778: real time      3.3057
    ORTHCH:  cpu time      0.1404: real time      0.1417
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3622: real time      5.4287

 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.2808110E-01  (-0.2808989E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6696185 magnetization      -0.0015390

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5469
  0.5469

  free energy =  -0.182336057603E+04  energy without entropy=  -0.182336057603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6402: real time      0.6457
  RMM-DIIS:  cpu time      3.5284: real time      3.5588
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6148: real time      5.6591

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.6306056E-02  (-0.6038205E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6681973 magnetization      -0.0010780

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5174
  0.5174  0.5174

  free energy =  -0.182336688208E+04  energy without entropy=  -0.182336688208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0117: real time      1.0166
    EDDIAG:  cpu time      0.6354: real time      0.6410
  RMM-DIIS:  cpu time      2.8557: real time      2.8795
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1482: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9392: real time      4.9769

 eigenvalue-minimisations  :  2812
 total energy-change (2. order) :-0.8297450E-03  (-0.8008041E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6688158 magnetization      -0.0006688

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5787
  0.6441  0.6441  0.4479

  free energy =  -0.182336771183E+04  energy without entropy=  -0.182336771183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0116: real time      1.0167
    EDDIAG:  cpu time      0.6406: real time      0.6462
  RMM-DIIS:  cpu time      2.5123: real time      2.5333
    ORTHCH:  cpu time      0.1365: real time      0.1374
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4476: real time      4.4814

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1088660E-03  (-0.1079227E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6688158 magnetization      -0.0006688

  free energy =  -0.182336782069E+04  energy without entropy=  -0.182336782069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1411: real time      0.1419
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7085: real time      1.7223
    FORCOR:  cpu time      1.1915: real time      1.1974
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782069 eV

  energy  without entropy=    -1823.36782069  energy(sigma->0) =    -1823.36782069
 
 d Force = 0.1320383E-06[ 0.317E-08, 0.261E-06]  d Energy = 0.3662826E-05-0.353E-05
 d Force =-0.2637577E-03[-0.264E-03,-0.263E-03]  d Ewald  =-0.2637579E-03 0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003040    0.001668
  FORCE total and by dimension    0.028884    0.002930
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.969
    WAVPRE:  cpu time      0.4376: real time      0.5008
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135675.64 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6264: real time      0.6315
     LOOP+:  cpu time     33.9287: real time     34.2957


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1499
    SETDIJ:  cpu time      1.0155: real time      1.0206
     EDDAV:  cpu time      7.3229: real time      7.4277
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      8.6386: real time      8.7513

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.8513183E-01  (-0.9804563E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6605816 magnetization       0.0080682

  free energy =  -0.182328257999E+04  energy without entropy=  -0.182328257999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1733
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6468: real time      0.6522
  RMM-DIIS:  cpu time      3.4046: real time      3.4344
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5093: real time      5.5672

 eigenvalue-minimisations  :  3449
 total energy-change (2. order) :-0.7052400E-01  (-0.7052394E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6671152 magnetization       0.0018576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5011
  0.5011

  free energy =  -0.182335310400E+04  energy without entropy=  -0.182335310400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6411: real time      0.6467
  RMM-DIIS:  cpu time      3.4982: real time      3.5313
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5861: real time      5.6331

 eigenvalue-minimisations  :  3577
 total energy-change (2. order) :-0.1266235E-01  (-0.1120572E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6691557 magnetization       0.0001203

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5651
  0.5651  0.5651

  free energy =  -0.182336576635E+04  energy without entropy=  -0.182336576635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      3.0602: real time      3.0865
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1451
    MIXING:  cpu time      0.0025: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      5.1446: real time      5.1977

 eigenvalue-minimisations  :  3009
 total energy-change (2. order) :-0.1751856E-02  (-0.1580919E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6702626 magnetization      -0.0001949

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.7114  0.7114  0.4650

  free energy =  -0.182336751821E+04  energy without entropy=  -0.182336751821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6409: real time      0.6466
  RMM-DIIS:  cpu time      2.6240: real time      2.6466
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7083: real time      4.7449

 eigenvalue-minimisations  :  2555
 total energy-change (2. order) :-0.2609811E-03  (-0.2473829E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708121 magnetization      -0.0002373

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  1.0054  1.0054  0.5265  0.5265

  free energy =  -0.182336777919E+04  energy without entropy=  -0.182336777919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0124: real time      1.0179
    EDDIAG:  cpu time      0.6400: real time      0.6454
  RMM-DIIS:  cpu time      2.3723: real time      2.3970
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3108: real time      4.3487

 eigenvalue-minimisations  :  2213
 total energy-change (2. order) :-0.5254430E-04  (-0.4883184E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6708121 magnetization      -0.0002373

  free energy =  -0.182336783174E+04  energy without entropy=  -0.182336783174E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      1.7678: real time      1.7820
    FORCOR:  cpu time      1.1890: real time      1.1955
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783174 eV

  energy  without entropy=    -1823.36783174  energy(sigma->0) =    -1823.36783174
 
 d Force = 0.9814970E-07[-0.488E-07, 0.245E-06]  d Energy = 0.1104322E-04-0.109E-04
 d Force =-0.2210630E-03[-0.221E-03,-0.221E-03]  d Ewald  =-0.2210630E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002951    0.001691
  FORCE total and by dimension    0.029291    0.002823
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367832  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.031
    WAVPRE:  cpu time      0.4358: real time      0.4942
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135675.62 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6242: real time      0.6295
     LOOP+:  cpu time     39.4277: real time     39.8846


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1494
    SETDIJ:  cpu time      1.0166: real time      1.0217
     EDDAV:  cpu time      5.2616: real time      5.3052
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0049: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      6.5814: real time      6.6325

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1350813E-01  (-0.3351223E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6754874 magnetization      -0.0011887

  free energy =  -0.182335427107E+04  energy without entropy=  -0.182335427107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6470: real time      0.6527
  RMM-DIIS:  cpu time      4.2388: real time      4.2726
    ORTHCH:  cpu time      0.2235: real time      0.2263
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.1751: real time      0.1762
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.4495: real time      6.4993

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) :-0.1027884E-01  (-0.1028412E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715979 magnetization      -0.0019824

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6111
  0.6111

  free energy =  -0.182336454990E+04  energy without entropy=  -0.182336454990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6415: real time      0.6470
  RMM-DIIS:  cpu time      3.4227: real time      3.4559
    ORTHCH:  cpu time      0.1317: real time      0.5661
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5041: real time      5.9843

 eigenvalue-minimisations  :  3413
 total energy-change (2. order) :-0.2950869E-02  (-0.2874411E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6700531 magnetization      -0.0009347

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  0.5657  0.5657

  free energy =  -0.182336750077E+04  energy without entropy=  -0.182336750077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6381: real time      0.6438
  RMM-DIIS:  cpu time      2.7148: real time      2.7447
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8006: real time      4.8443

 eigenvalue-minimisations  :  2458
 total energy-change (2. order) :-0.2672323E-03  (-0.2567428E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6704602 magnetization      -0.0005825

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7228
  0.8229  0.8229  0.5225

  free energy =  -0.182336776800E+04  energy without entropy=  -0.182336776800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0113: real time      1.0193
    EDDIAG:  cpu time      0.6586: real time      0.6655
  RMM-DIIS:  cpu time      2.3812: real time      2.4011
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3358: real time      4.3726

 eigenvalue-minimisations  :  2162
 total energy-change (2. order) :-0.6272618E-04  (-0.6222778E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6704602 magnetization      -0.0005825

  free energy =  -0.182336783073E+04  energy without entropy=  -0.182336783073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1419
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7031: real time      1.7167
    FORCOR:  cpu time      1.1896: real time      1.1959
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783073 eV

  energy  without entropy=    -1823.36783073  energy(sigma->0) =    -1823.36783073
 
 d Force = 0.4793768E-07[-0.115E-06, 0.210E-06]  d Energy =-0.1007960E-05 0.106E-05
 d Force =-0.1772647E-03[-0.178E-03,-0.177E-03]  d Ewald  =-0.1772645E-03-0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2051: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002959    0.001709
  FORCE total and by dimension    0.029601    0.002582
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
    WAVPRE:  cpu time      0.4326: real time      0.4969
    FEWALD:  cpu time      0.0066: real time      0.0066

 real space projection operators:
  total allocation   :     135675.76 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6993: real time      0.7046
     LOOP+:  cpu time     33.2066: real time     33.9762


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1746: real time      0.1763
    SETDIJ:  cpu time      1.0172: real time      1.0223
     EDDAV:  cpu time      7.1801: real time      7.2406
       DOS:  cpu time      0.0130: real time      0.0131
    CHARGE:  cpu time      0.1707: real time      0.1717
    MIXING:  cpu time      0.0181: real time      0.0181
    --------------------------------------------
      LOOP:  cpu time      8.5737: real time      8.6421

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.7478464E-01  (-0.1157641E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6662290 magnetization       0.0069088

  free energy =  -0.182329298336E+04  energy without entropy=  -0.182329298336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2139: real time      0.2156
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6487: real time      0.6542
  RMM-DIIS:  cpu time      3.2819: real time      3.3109
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4528: real time      5.4958

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) :-0.6146476E-01  (-0.6147286E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689788 magnetization       0.0013468

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4936
  0.4936

  free energy =  -0.182335444812E+04  energy without entropy=  -0.182335444812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6379: real time      0.6435
  RMM-DIIS:  cpu time      3.4472: real time      3.4832
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.5326: real time      5.5823

 eigenvalue-minimisations  :  3526
 total energy-change (2. order) :-0.1164584E-01  (-0.1061206E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696554 magnetization      -0.0001917

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  0.5544  0.5544

  free energy =  -0.182336609396E+04  energy without entropy=  -0.182336609396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0110: real time      1.0176
    EDDIAG:  cpu time      0.7219: real time      0.7286
  RMM-DIIS:  cpu time      2.9175: real time      2.9428
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0846: real time      5.1267

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.1482204E-02  (-0.1377065E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703531 magnetization      -0.0003150

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6874  0.6874  0.4575

  free energy =  -0.182336757616E+04  energy without entropy=  -0.182336757616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6376: real time      0.6431
  RMM-DIIS:  cpu time      2.4974: real time      2.5185
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.5810: real time      4.6157

 eigenvalue-minimisations  :  2383
 total energy-change (2. order) :-0.2213882E-03  (-0.2124092E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708382 magnetization      -0.0002529

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.8831  0.8831  0.4886  0.4886

  free energy =  -0.182336779755E+04  energy without entropy=  -0.182336779755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1464
    SETDIJ:  cpu time      1.0072: real time      1.0309
    EDDIAG:  cpu time      0.6411: real time      0.6468
  RMM-DIIS:  cpu time      2.2353: real time      2.2543
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.1673: real time      4.2179

 eigenvalue-minimisations  :  2023
 total energy-change (2. order) :-0.3807981E-04  (-0.3543362E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708382 magnetization      -0.0002529

  free energy =  -0.182336783563E+04  energy without entropy=  -0.182336783563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7033: real time      1.7209
    FORCOR:  cpu time      1.1911: real time      1.1969
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783563 eV

  energy  without entropy=    -1823.36783563  energy(sigma->0) =    -1823.36783563
 
 d Force = 0.3353045E-07[-0.879E-07, 0.155E-06]  d Energy = 0.4902402E-05-0.487E-05
 d Force =-0.1303547E-03[-0.131E-03,-0.130E-03]  d Ewald  =-0.1303546E-03-0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002946    0.001734
  FORCE total and by dimension    0.030040    0.002725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367836  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367770 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
    WAVPRE:  cpu time      0.5038: real time      0.5661
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135675.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6720: real time      0.6773
     LOOP+:  cpu time     38.9762: real time     39.3879


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0153: real time      1.0206
     EDDAV:  cpu time      7.2598: real time      7.3194
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.5710: real time      8.6383

 eigenvalue-minimisations  :  4950
 total energy-change (2. order) : 0.1778269E+00  (-0.1008429E+00)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6584491 magnetization       0.0138512

  free energy =  -0.182318997068E+04  energy without entropy=  -0.182318997068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0475: real time      1.0530
    EDDIAG:  cpu time      0.6964: real time      0.7019
  RMM-DIIS:  cpu time      3.3198: real time      3.3514
    ORTHCH:  cpu time      0.1370: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4958: real time      5.5416

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) :-0.1383477E+00  (-0.1383658E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6651110 magnetization       0.0053599

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5156
  0.5156

  free energy =  -0.182332831837E+04  energy without entropy=  -0.182332831837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6394: real time      0.6451
  RMM-DIIS:  cpu time      3.5862: real time      3.6174
    ORTHCH:  cpu time      0.1387: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6717: real time      5.7168

 eigenvalue-minimisations  :  3663
 total energy-change (2. order) :-0.3616456E-01  (-0.3312260E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6689951 magnetization       0.0011389

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  0.5295  0.5295

  free energy =  -0.182336448294E+04  energy without entropy=  -0.182336448294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1605
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      3.1244: real time      3.1514
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1494: real time      0.1506
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2248: real time      5.2680

 eigenvalue-minimisations  :  3158
 total energy-change (2. order) :-0.2820781E-02  (-0.2479441E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700697 magnetization       0.0003907

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6926  0.6926  0.4658

  free energy =  -0.182336730372E+04  energy without entropy=  -0.182336730372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6388: real time      0.6442
  RMM-DIIS:  cpu time      2.8002: real time      2.8239
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      4.8872: real time      4.9243

 eigenvalue-minimisations  :  2727
 total energy-change (2. order) :-0.4451189E-03  (-0.4210481E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707019 magnetization       0.0000971

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.9012  0.9012  0.5075  0.5075

  free energy =  -0.182336774884E+04  energy without entropy=  -0.182336774884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1684: real time      0.1696
    SETDIJ:  cpu time      1.0123: real time      1.0170
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      2.3710: real time      2.3914
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3302: real time      4.3630

 eigenvalue-minimisations  :  2265
 total energy-change (2. order) :-0.7214624E-04  (-0.6564384E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707019 magnetization       0.0000971

  free energy =  -0.182336782098E+04  energy without entropy=  -0.182336782098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1518: real time      0.1527
    FORLOC:  cpu time      0.0496: real time      0.0497
    FORNL :  cpu time      1.7110: real time      1.7245
    FORCOR:  cpu time      1.1912: real time      1.1971
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782098 eV

  energy  without entropy=    -1823.36782098  energy(sigma->0) =    -1823.36782098
 
 d Force = 0.7339301E-07[-0.475E-07, 0.194E-06]  d Energy =-0.1464588E-04 0.147E-04
 d Force =-0.8084104E-04[-0.811E-04,-0.806E-04]  d Ewald  =-0.8084106E-04 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2091: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003038    0.001766
  FORCE total and by dimension    0.030579    0.002835
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
    WAVPRE:  cpu time      0.4374: real time      0.4903
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135675.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7340: real time      0.7406
     LOOP+:  cpu time     39.7785: real time     40.1480


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1500
    SETDIJ:  cpu time      1.0162: real time      1.0210
     EDDAV:  cpu time      5.3960: real time      5.4421
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      6.7123: real time      6.7656

 eigenvalue-minimisations  :  3306
 total energy-change (2. order) : 0.1028008E-01  (-0.4464928E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6718103 magnetization       0.0013412

  free energy =  -0.182335746876E+04  energy without entropy=  -0.182335746876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0120: real time      1.0169
    EDDIAG:  cpu time      0.6475: real time      0.6529
  RMM-DIIS:  cpu time      3.4019: real time      3.4305
    ORTHCH:  cpu time      0.1422: real time      0.1436
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4974: real time      5.5400

 eigenvalue-minimisations  :  3411
 total energy-change (2. order) :-0.8185703E-02  (-0.8181937E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707586 magnetization       0.0000699

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.182336565446E+04  energy without entropy=  -0.182336565446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      0.8964: real time      1.0178
    EDDIAG:  cpu time      2.1690: real time      2.1795
  RMM-DIIS:  cpu time      3.3435: real time      3.3728
    ORTHCH:  cpu time      0.2760: real time      0.2776
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.1681: real time      0.1690
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.0070: real time      7.1719

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.1905992E-02  (-0.1788727E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704744 magnetization      -0.0000973

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550  0.6550

  free energy =  -0.182336756045E+04  energy without entropy=  -0.182336756045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6110: real time      0.6136
    SETDIJ:  cpu time      1.1890: real time      1.1944
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      2.5575: real time      2.5798
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2831: real time      5.3208

 eigenvalue-minimisations  :  2469
 total energy-change (2. order) :-0.2157894E-03  (-0.1927861E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711109 magnetization      -0.0000738

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8592
  0.9895  0.9895  0.5986

  free energy =  -0.182336777624E+04  energy without entropy=  -0.182336777624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0124: real time      1.0171
    EDDIAG:  cpu time      0.6356: real time      0.6412
  RMM-DIIS:  cpu time      2.3124: real time      2.3325
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2437: real time      4.2766

 eigenvalue-minimisations  :  2183
 total energy-change (2. order) :-0.5598990E-04  (-0.5335943E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711109 magnetization      -0.0000738

  free energy =  -0.182336783223E+04  energy without entropy=  -0.182336783223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1431
    FORLOC:  cpu time      0.0497: real time      0.0500
    FORNL :  cpu time      1.7399: real time      1.7543
    FORCOR:  cpu time      1.1906: real time      1.1965
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783223 eV

  energy  without entropy=    -1823.36783223  energy(sigma->0) =    -1823.36783223
 
 d Force = 0.1150221E-06[-0.184E-07, 0.248E-06]  d Energy = 0.1124622E-04-0.111E-04
 d Force =-0.2692847E-04[-0.272E-04,-0.266E-04]  d Ewald  =-0.2692830E-04-0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2039: real time      1.2103


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003231    0.001763
  FORCE total and by dimension    0.030529    0.002961
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367832  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.14E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.957
    WAVPRE:  cpu time      0.4423: real time      0.5047
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135675.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6241: real time      0.6293
     LOOP+:  cpu time     34.2501: real time     34.7025


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0149: real time      1.0197
     EDDAV:  cpu time      6.9565: real time      7.0150
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.2673: real time      8.3330

 eigenvalue-minimisations  :  4644
 total energy-change (2. order) : 0.4923454E-01  (-0.5107221E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6652222 magnetization      -0.0090294

  free energy =  -0.182331854170E+04  energy without entropy=  -0.182331854170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1718
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6528: real time      0.6584
  RMM-DIIS:  cpu time      3.3614: real time      3.3899
    ORTHCH:  cpu time      0.1433: real time      0.1447
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4696: real time      5.5321

 eigenvalue-minimisations  :  3434
 total energy-change (2. order) :-0.3978702E-01  (-0.3979556E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688468 magnetization      -0.0035534

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5370
  0.5370

  free energy =  -0.182335832872E+04  energy without entropy=  -0.182335832872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0129: real time      1.0173
    EDDIAG:  cpu time      0.6430: real time      0.6485
  RMM-DIIS:  cpu time      3.5089: real time      3.5400
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5964: real time      5.6404

 eigenvalue-minimisations  :  3574
 total energy-change (2. order) :-0.8278532E-02  (-0.7485675E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702895 magnetization      -0.0011216

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5444
  0.5444  0.5444

  free energy =  -0.182336660725E+04  energy without entropy=  -0.182336660725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1669: real time      0.1682
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6392: real time      0.6446
  RMM-DIIS:  cpu time      2.7960: real time      2.8203
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9030: real time      4.9408

 eigenvalue-minimisations  :  2810
 total energy-change (2. order) :-0.1032132E-02  (-0.9269896E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709043 magnetization      -0.0005793

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.7317  0.7317  0.4800

  free energy =  -0.182336763938E+04  energy without entropy=  -0.182336763938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1487
    SETDIJ:  cpu time      1.0040: real time      1.0180
    EDDIAG:  cpu time      0.6359: real time      0.6413
  RMM-DIIS:  cpu time      2.5289: real time      2.5507
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4544: real time      4.4980

 eigenvalue-minimisations  :  2396
 total energy-change (2. order) :-0.1660474E-03  (-0.1577970E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709043 magnetization      -0.0005793

  free energy =  -0.182336780543E+04  energy without entropy=  -0.182336780543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.001   0.000  -0.000   0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7049: real time      1.7185
    FORCOR:  cpu time      1.1900: real time      1.1958
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780543 eV

  energy  without entropy=    -1823.36780543  energy(sigma->0) =    -1823.36780543
 
 d Force = 0.1532777E-06[ 0.400E-07, 0.267E-06]  d Energy =-0.2679895E-04 0.270E-04
 d Force = 0.2398658E-04[ 0.237E-04, 0.243E-04]  d Ewald  = 0.2398602E-04 0.553E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2055: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003456    0.001784
  FORCE total and by dimension    0.030896    0.003132
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
    WAVPRE:  cpu time     12.5636: real time     13.0295
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135675.66 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6260: real time      0.6310
     LOOP+:  cpu time     46.2885: real time     47.0532


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1501
    SETDIJ:  cpu time      1.0175: real time      1.0221
     EDDAV:  cpu time      5.3360: real time      5.3798
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.6553: real time      6.7062

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) : 0.1080462E-01  (-0.4131372E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713018 magnetization      -0.0008796

  free energy =  -0.182335683476E+04  energy without entropy=  -0.182335683476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0339: real time      1.0390
    EDDIAG:  cpu time      0.8106: real time      0.8215
  RMM-DIIS:  cpu time      3.2205: real time      3.2480
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1433: real time      0.1441
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4969: real time      5.5436

 eigenvalue-minimisations  :  3285
 total energy-change (2. order) :-0.8825723E-02  (-0.8825995E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701436 magnetization      -0.0004215

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5724
  0.5724

  free energy =  -0.182336566048E+04  energy without entropy=  -0.182336566048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0138: real time      1.0183
    EDDIAG:  cpu time      0.6353: real time      0.6408
  RMM-DIIS:  cpu time      3.2830: real time      3.3118
    ORTHCH:  cpu time      0.1386: real time      0.1398
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3670: real time      5.4090

 eigenvalue-minimisations  :  3335
 total energy-change (2. order) :-0.1944275E-02  (-0.1813280E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699323 magnetization      -0.0000450

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791  0.5791

  free energy =  -0.182336760476E+04  energy without entropy=  -0.182336760476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1512
    SETDIJ:  cpu time      1.0130: real time      1.0177
    EDDIAG:  cpu time      0.6690: real time      0.6748
  RMM-DIIS:  cpu time      2.5754: real time      2.5974
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5459: real time      4.5806

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) :-0.1917770E-03  (-0.1692829E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699323 magnetization      -0.0000450

  free energy =  -0.182336779654E+04  energy without entropy=  -0.182336779654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1421
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7105: real time      1.7233
    FORCOR:  cpu time      1.1916: real time      1.1977
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779654 eV

  energy  without entropy=    -1823.36779654  energy(sigma->0) =    -1823.36779654
 
 d Force = 0.2241882E-06[ 0.117E-06, 0.332E-06]  d Energy =-0.8895520E-05 0.912E-05
 d Force = 0.7212567E-04[ 0.718E-04, 0.725E-04]  d Ewald  = 0.7212569E-04-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003514    0.001791
  FORCE total and by dimension    0.031024    0.003351
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367797  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367730 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.971
    WAVPRE:  cpu time      0.4480: real time      0.5095
    FEWALD:  cpu time      0.0119: real time      0.0120

 real space projection operators:
  total allocation   :     135675.19 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6801: real time      0.6853
     LOOP+:  cpu time     27.6113: real time     27.9039


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0180: real time      1.0231
     EDDAV:  cpu time      7.0363: real time      7.0933
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1487: real time      0.1496
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.3541: real time      8.4189

 eigenvalue-minimisations  :  4746
 total energy-change (2. order) : 0.7802841E-01  (-0.1287540E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6612600 magnetization      -0.0096009

  free energy =  -0.182328957635E+04  energy without entropy=  -0.182328957635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1670: real time      0.1683
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.7366: real time      0.7427
  RMM-DIIS:  cpu time      3.3556: real time      3.3843
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5590: real time      5.6021

 eigenvalue-minimisations  :  3417
 total energy-change (2. order) :-0.6511209E-01  (-0.6511459E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6677974 magnetization      -0.0029494

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4961
  0.4961

  free energy =  -0.182335468844E+04  energy without entropy=  -0.182335468844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      3.4986: real time      3.5283
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.5831: real time      5.6267

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.1126593E-01  (-0.1004689E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700435 magnetization      -0.0005493

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5779
  0.5779  0.5779

  free energy =  -0.182336595437E+04  energy without entropy=  -0.182336595437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6422: real time      0.6476
  RMM-DIIS:  cpu time      2.9972: real time      3.0229
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0853: real time      5.1259

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.1613077E-02  (-0.1477693E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708981 magnetization      -0.0000594

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.7160  0.7160  0.4742

  free energy =  -0.182336756745E+04  energy without entropy=  -0.182336756745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6362: real time      0.6417
  RMM-DIIS:  cpu time      2.5503: real time      2.5722
    ORTHCH:  cpu time      0.1935: real time      0.1948
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.6885: real time      4.7243

 eigenvalue-minimisations  :  2498
 total energy-change (2. order) :-0.2253772E-03  (-0.2132462E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712456 magnetization       0.0000476

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7359
  0.9575  0.9575  0.5143  0.5143

  free energy =  -0.182336779282E+04  energy without entropy=  -0.182336779282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2007: real time      0.2022
    SETDIJ:  cpu time      1.0120: real time      1.0173
    EDDIAG:  cpu time      0.6447: real time      0.6501
  RMM-DIIS:  cpu time      2.2980: real time      2.3174
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2928: real time      4.3253

 eigenvalue-minimisations  :  2116
 total energy-change (2. order) :-0.4108182E-04  (-0.3665073E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712456 magnetization       0.0000476

  free energy =  -0.182336783390E+04  energy without entropy=  -0.182336783390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1425
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7135: real time      1.7267
    FORCOR:  cpu time      1.1901: real time      1.1966
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783390 eV

  energy  without entropy=    -1823.36783390  energy(sigma->0) =    -1823.36783390
 
 d Force = 0.2697385E-06[ 0.137E-06, 0.402E-06]  d Energy = 0.3736805E-04-0.371E-04
 d Force = 0.1211782E-03[ 0.121E-03, 0.122E-03]  d Ewald  = 0.1211782E-03 0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003585    0.001814
  FORCE total and by dimension    0.031416    0.003401
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
    WAVPRE:  cpu time      0.4419: real time      0.5006
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135673.87 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6309
     LOOP+:  cpu time     39.0460: real time     39.4100


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1502
    SETDIJ:  cpu time      1.0155: real time      1.0206
     EDDAV:  cpu time      7.3215: real time      7.3846
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.6364: real time      8.7071

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.1868187E+00  (-0.8730226E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6517015 magnetization       0.0194533

  free energy =  -0.182318097414E+04  energy without entropy=  -0.182318097414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1506
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6547: real time      0.6602
  RMM-DIIS:  cpu time      3.3142: real time      3.3421
    ORTHCH:  cpu time      0.1415: real time      0.1426
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4238: real time      5.4657

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.1471513E+00  (-0.1471767E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6651404 magnetization       0.0081783

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5018
  0.5018

  free energy =  -0.182332812545E+04  energy without entropy=  -0.182332812545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6385: real time      0.6437
  RMM-DIIS:  cpu time      3.6545: real time      3.6885
    ORTHCH:  cpu time      0.1685: real time      0.1696
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      0.1568: real time      0.1577
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7912: real time      5.8388

 eigenvalue-minimisations  :  3701
 total energy-change (2. order) :-0.3723804E-01  (-0.3430911E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709633 magnetization       0.0021514

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5545
  0.5545  0.5545

  free energy =  -0.182336536349E+04  energy without entropy=  -0.182336536349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2125: real time      0.2170
    SETDIJ:  cpu time      1.0166: real time      1.0216
    EDDIAG:  cpu time      0.6383: real time      0.6437
  RMM-DIIS:  cpu time      3.0853: real time      3.1120
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2382: real time      5.2819

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1934186E-02  (-0.1669545E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715156 magnetization       0.0010820

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6199
  0.6938  0.6938  0.4722

  free energy =  -0.182336729767E+04  energy without entropy=  -0.182336729767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1589
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6394: real time      0.6447
  RMM-DIIS:  cpu time      2.7991: real time      2.8232
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8939: real time      4.9315

 eigenvalue-minimisations  :  2749
 total energy-change (2. order) :-0.4481249E-03  (-0.4264095E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715823 magnetization       0.0007232

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.8807  0.8807  0.5114  0.5114

  free energy =  -0.182336774580E+04  energy without entropy=  -0.182336774580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1851: real time      0.1867
    SETDIJ:  cpu time      1.0325: real time      1.0380
    EDDIAG:  cpu time      0.6388: real time      0.6441
  RMM-DIIS:  cpu time      2.4219: real time      2.4428
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4161: real time      4.4506

 eigenvalue-minimisations  :  2285
 total energy-change (2. order) :-0.7298962E-04  (-0.6540378E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715823 magnetization       0.0007232

  free energy =  -0.182336781879E+04  energy without entropy=  -0.182336781879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7102: real time      1.7231
    FORCOR:  cpu time      1.1912: real time      1.1973
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781879 eV

  energy  without entropy=    -1823.36781879  energy(sigma->0) =    -1823.36781879
 
 d Force = 0.2823318E-06[ 0.134E-06, 0.431E-06]  d Energy =-0.1511722E-04 0.154E-04
 d Force = 0.1705002E-03[ 0.170E-03, 0.171E-03]  d Ewald  = 0.1705003E-03-0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003621    0.001805
  FORCE total and by dimension    0.031258    0.003474
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.917 BETA=-0.920
    WAVPRE:  cpu time      0.4410: real time      0.4999
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135673.05 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6309
     LOOP+:  cpu time     39.8790: real time     40.2582


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1495
    SETDIJ:  cpu time      1.0146: real time      1.0196
     EDDAV:  cpu time      5.4131: real time      5.4565
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      6.7275: real time      6.7784

 eigenvalue-minimisations  :  3294
 total energy-change (2. order) : 0.1880367E-01  (-0.1172600E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6731020 magnetization       0.0011083

  free energy =  -0.182334894212E+04  energy without entropy=  -0.182334894212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.6179: real time      1.6255
    EDDIAG:  cpu time      0.8356: real time      0.8420
  RMM-DIIS:  cpu time      3.3266: real time      3.3562
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.2110: real time      6.2579

 eigenvalue-minimisations  :  3323
 total energy-change (2. order) :-0.1421197E-01  (-0.1421222E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711786 magnetization       0.0004506

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172

  free energy =  -0.182336315410E+04  energy without entropy=  -0.182336315410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6452: real time      0.6508
  RMM-DIIS:  cpu time      3.5670: real time      3.5974
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6564: real time      5.7004

 eigenvalue-minimisations  :  3652
 total energy-change (2. order) :-0.4250781E-02  (-0.4138968E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697486 magnetization       0.0000782

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185  0.6185

  free energy =  -0.182336740488E+04  energy without entropy=  -0.182336740488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.7202: real time      0.7663
  RMM-DIIS:  cpu time      2.8614: real time      2.8862
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0263: real time      5.1053

 eigenvalue-minimisations  :  2873
 total energy-change (2. order) :-0.3430482E-03  (-0.3278511E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705940 magnetization       0.0001120

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8395
  0.9582  0.9582  0.6019

  free energy =  -0.182336774793E+04  energy without entropy=  -0.182336774793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6393: real time      0.6447
  RMM-DIIS:  cpu time      2.4728: real time      2.4937
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4112: real time      4.4450

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) :-0.7792292E-04  (-0.7680842E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705940 magnetization       0.0001120

  free energy =  -0.182336782585E+04  energy without entropy=  -0.182336782585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0483: real time      0.0485
    FORNL :  cpu time      1.7135: real time      1.7267
    FORCOR:  cpu time      1.1901: real time      1.1963
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782585 eV

  energy  without entropy=    -1823.36782585  energy(sigma->0) =    -1823.36782585
 
 d Force = 0.2802190E-06[ 0.153E-06, 0.407E-06]  d Energy = 0.7063740E-05-0.678E-05
 d Force = 0.2156135E-03[ 0.215E-03, 0.216E-03]  d Ewald  = 0.2156133E-03 0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003664    0.001818
  FORCE total and by dimension    0.031489    0.003640
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.961
    WAVPRE:  cpu time      0.4355: real time      0.4941
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135672.59 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6319
     LOOP+:  cpu time     33.5098: real time     33.8870


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1477
    SETDIJ:  cpu time      1.0167: real time      1.0217
     EDDAV:  cpu time      9.0726: real time      9.1497
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time     10.3839: real time     10.4686

 eigenvalue-minimisations  :  6168
 total energy-change (2. order) : 0.1140356E+00  (-0.2435567E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6629574 magnetization      -0.0082243

  free energy =  -0.182325371236E+04  energy without entropy=  -0.182325371236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1520: real time      0.1794
    SETDIJ:  cpu time      1.0133: real time      1.0185
    EDDIAG:  cpu time      0.6463: real time      0.6518
  RMM-DIIS:  cpu time      3.4007: real time      3.4310
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4978: real time      5.5682

 eigenvalue-minimisations  :  3516
 total energy-change (2. order) :-0.9221560E-01  (-0.9224227E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6669516 magnetization      -0.0032639

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5371
  0.5371

  free energy =  -0.182334592795E+04  energy without entropy=  -0.182334592795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1471
    SETDIJ:  cpu time      1.0035: real time      1.0174
    EDDIAG:  cpu time      0.6380: real time      0.6434
  RMM-DIIS:  cpu time      3.5990: real time      3.6346
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6711: real time      5.7294

 eigenvalue-minimisations  :  3702
 total energy-change (2. order) :-0.1960197E-01  (-0.1782020E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6684498 magnetization      -0.0009976

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5862
  0.5862  0.5862

  free energy =  -0.182336552992E+04  energy without entropy=  -0.182336552992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1896: real time      0.1908
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      3.2403: real time      3.2723
    ORTHCH:  cpu time      0.1278: real time      0.1673
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3576: real time      5.4416

 eigenvalue-minimisations  :  3314
 total energy-change (2. order) :-0.1956551E-02  (-0.1735096E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698849 magnetization      -0.0004800

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7020
  0.7922  0.7922  0.5214

  free energy =  -0.182336748647E+04  energy without entropy=  -0.182336748647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2191: real time      0.2207
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6389: real time      0.6446
  RMM-DIIS:  cpu time      2.7717: real time      2.7951
    ORTHCH:  cpu time      0.1413: real time      0.1431
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9346: real time      4.9731

 eigenvalue-minimisations  :  2753
 total energy-change (2. order) :-0.3006306E-03  (-0.2855199E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707058 magnetization      -0.0002858

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  1.0620  1.0620  0.5706  0.5706

  free energy =  -0.182336778710E+04  energy without entropy=  -0.182336778710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6409: real time      0.6462
  RMM-DIIS:  cpu time      2.4241: real time      2.4446
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3623: real time      4.3952

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.4750190E-04  (-0.4312543E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707058 magnetization      -0.0002858

  free energy =  -0.182336783461E+04  energy without entropy=  -0.182336783461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7042: real time      1.7176
    FORCOR:  cpu time      1.1900: real time      1.1960
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783461 eV

  energy  without entropy=    -1823.36783461  energy(sigma->0) =    -1823.36783461
 
 d Force = 0.2701980E-06[ 0.117E-06, 0.423E-06]  d Energy = 0.8754774E-05-0.848E-05
 d Force = 0.2603332E-03[ 0.260E-03, 0.261E-03]  d Ewald  = 0.2603334E-03-0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2055: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003802    0.001822
  FORCE total and by dimension    0.031561    0.003724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.980
    WAVPRE:  cpu time      0.4450: real time      0.5057
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135672.27 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6256: real time      0.6307
     LOOP+:  cpu time     41.6845: real time     42.1585


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1499
    SETDIJ:  cpu time      1.0146: real time      1.0197
     EDDAV:  cpu time      7.4756: real time      7.5470
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.7876: real time      8.8666

 eigenvalue-minimisations  :  4878
 total energy-change (2. order) : 0.4720522E-01  (-0.6841038E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6665169 magnetization       0.0044248

  free energy =  -0.182332058188E+04  energy without entropy=  -0.182332058188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6438: real time      0.6494
  RMM-DIIS:  cpu time      3.4035: real time      3.4343
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4947: real time      5.5393

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.3903103E-01  (-0.3903414E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691283 magnetization       0.0003164

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5004
  0.5004

  free energy =  -0.182335961291E+04  energy without entropy=  -0.182335961291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6426: real time      0.6483
  RMM-DIIS:  cpu time      3.5184: real time      3.5482
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6048: real time      5.6486

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.7248497E-02  (-0.6618866E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699101 magnetization      -0.0004742

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5384
  0.5384  0.5384

  free energy =  -0.182336686141E+04  energy without entropy=  -0.182336686141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6394: real time      0.6449
  RMM-DIIS:  cpu time      2.9546: real time      2.9793
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.0398: real time      5.0784

 eigenvalue-minimisations  :  2901
 total energy-change (2. order) :-0.8320964E-03  (-0.7643398E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705233 magnetization      -0.0004175

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6097
  0.6854  0.6854  0.4582

  free energy =  -0.182336769350E+04  energy without entropy=  -0.182336769350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1491
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.4960: real time      2.5181
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4328: real time      4.4678

 eigenvalue-minimisations  :  2401
 total energy-change (2. order) :-0.1267254E-03  (-0.1220852E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705233 magnetization      -0.0004175

  free energy =  -0.182336782023E+04  energy without entropy=  -0.182336782023E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7031: real time      1.7174
    FORCOR:  cpu time      1.1883: real time      1.1944
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782023 eV

  energy  without entropy=    -1823.36782023  energy(sigma->0) =    -1823.36782023
 
 d Force = 0.2613423E-06[ 0.141E-06, 0.381E-06]  d Energy =-0.1437750E-04 0.146E-04
 d Force = 0.3029251E-03[ 0.302E-03, 0.304E-03]  d Ewald  = 0.3029251E-03-0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003901    0.001822
  FORCE total and by dimension    0.031561    0.003767
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.948
    WAVPRE:  cpu time      0.4893: real time      0.5457
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135672.30 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6267: real time      0.6319
     LOOP+:  cpu time     34.8921: real time     35.2326


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0361: real time      1.0415
     EDDAV:  cpu time      5.2020: real time      5.2452
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.5374: real time      6.5885

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.1107251E-01  (-0.3871281E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717521 magnetization       0.0000751

  free energy =  -0.182335662099E+04  energy without entropy=  -0.182335662099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1774: real time      0.1788
    SETDIJ:  cpu time      1.0141: real time      1.0193
    EDDIAG:  cpu time      0.6505: real time      0.6561
  RMM-DIIS:  cpu time      3.2379: real time      3.2667
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3684: real time      5.4113

 eigenvalue-minimisations  :  3323
 total energy-change (2. order) :-0.8349931E-02  (-0.8347756E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710099 magnetization      -0.0003075

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6015
  0.6015

  free energy =  -0.182336497092E+04  energy without entropy=  -0.182336497092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.1482: real time      1.1537
    EDDIAG:  cpu time      0.6378: real time      0.6432
  RMM-DIIS:  cpu time      3.4937: real time      3.5239
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7125: real time      5.7568

 eigenvalue-minimisations  :  3586
 total energy-change (2. order) :-0.2579992E-02  (-0.2441691E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703763 magnetization      -0.0001113

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160  0.6160

  free energy =  -0.182336755091E+04  energy without entropy=  -0.182336755091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      1.1156: real time      1.1229
  RMM-DIIS:  cpu time      2.6511: real time      2.6738
    ORTHCH:  cpu time      0.1364: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2107: real time      5.2505

 eigenvalue-minimisations  :  2610
 total energy-change (2. order) :-0.2270498E-03  (-0.2016777E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709549 magnetization      -0.0000781

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8277
  0.9489  0.9489  0.5853

  free energy =  -0.182336777796E+04  energy without entropy=  -0.182336777796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0117: real time      1.0167
    EDDIAG:  cpu time      0.6385: real time      0.6441
  RMM-DIIS:  cpu time      2.3997: real time      2.4198
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3345: real time      4.3676

 eigenvalue-minimisations  :  2238
 total energy-change (2. order) :-0.5623342E-04  (-0.5379482E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709549 magnetization      -0.0000781

  free energy =  -0.182336783420E+04  energy without entropy=  -0.182336783420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1428
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      1.7800: real time      1.7979
    FORCOR:  cpu time      1.1905: real time      1.1964
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783420 eV

  energy  without entropy=    -1823.36783420  energy(sigma->0) =    -1823.36783420
 
 d Force = 0.2608402E-06[ 0.127E-06, 0.395E-06]  d Energy = 0.1396806E-04-0.137E-04
 d Force = 0.3410267E-03[ 0.340E-03, 0.342E-03]  d Ewald  = 0.3410267E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2742: real time      1.2813


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003952    0.001823
  FORCE total and by dimension    0.031575    0.003832
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.971
    WAVPRE:  cpu time      0.4376: real time      0.4945
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135671.38 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6251: real time      0.6301
     LOOP+:  cpu time     32.7758: real time     33.1060


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1502
    SETDIJ:  cpu time      1.0156: real time      1.0206
     EDDAV:  cpu time      5.1480: real time      5.1911
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.4609: real time      6.5117

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.9795602E-02  (-0.1224131E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6731733 magnetization       0.0002959

  free energy =  -0.182335798236E+04  energy without entropy=  -0.182335798236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6458: real time      0.6512
  RMM-DIIS:  cpu time      3.2255: real time      3.2528
    ORTHCH:  cpu time      0.1396: real time      0.1412
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3200: real time      5.3615

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.7652914E-02  (-0.7655756E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716617 magnetization       0.0000757

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.182336563527E+04  energy without entropy=  -0.182336563527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6402: real time      0.6457
  RMM-DIIS:  cpu time      3.4737: real time      3.5034
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5591: real time      5.6024

 eigenvalue-minimisations  :  3524
 total energy-change (2. order) :-0.1989705E-02  (-0.1908665E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707204 magnetization      -0.0000106

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149  0.6149

  free energy =  -0.182336762498E+04  energy without entropy=  -0.182336762498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1485
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6380: real time      0.6435
  RMM-DIIS:  cpu time      2.6799: real time      2.7019
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.6163: real time      4.6511

 eigenvalue-minimisations  :  2593
 total energy-change (2. order) :-0.1744513E-03  (-0.1615749E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707204 magnetization      -0.0000106

  free energy =  -0.182336779943E+04  energy without entropy=  -0.182336779943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0541: real time      0.0543
    FORNL :  cpu time      1.7094: real time      1.7229
    FORCOR:  cpu time      1.1916: real time      1.1974
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779943 eV

  energy  without entropy=    -1823.36779943  energy(sigma->0) =    -1823.36779943
 
 d Force = 0.2015748E-06[ 0.310E-07, 0.372E-06]  d Energy =-0.3476469E-04 0.350E-04
 d Force = 0.3763912E-03[ 0.376E-03, 0.377E-03]  d Ewald  = 0.3763913E-03-0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2116: real time      1.2225


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003998    0.001839
  FORCE total and by dimension    0.031844    0.003853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367731 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.976
    WAVPRE:  cpu time      0.4337: real time      0.4967
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135670.61 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6715: real time      0.6768
     LOOP+:  cpu time     27.4843: real time     27.7788


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1727: real time      0.1740
    SETDIJ:  cpu time      1.0179: real time      1.0226
     EDDAV:  cpu time      4.9619: real time      5.0016
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3045: real time      6.3511

 eigenvalue-minimisations  :  3018
 total energy-change (2. order) : 0.2089856E-02  (-0.6908435E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715657 magnetization      -0.0000785

  free energy =  -0.182336553512E+04  energy without entropy=  -0.182336553512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1716: real time      0.1728
    SETDIJ:  cpu time      1.0132: real time      1.0179
    EDDIAG:  cpu time      0.6463: real time      0.6525
  RMM-DIIS:  cpu time      3.2227: real time      3.2506
    ORTHCH:  cpu time      0.1404: real time      0.1414
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3427: real time      5.3849

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) :-0.1731518E-02  (-0.1731657E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711732 magnetization      -0.0000996

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6236

  free energy =  -0.182336726664E+04  energy without entropy=  -0.182336726664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6348: real time      0.6403
  RMM-DIIS:  cpu time      3.2174: real time      3.2469
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1446
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2963: real time      5.3390

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.5235829E-03  (-0.5046399E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708449 magnetization      -0.0000157

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6128
  0.6128  0.6128

  free energy =  -0.182336779023E+04  energy without entropy=  -0.182336779023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1480
    SETDIJ:  cpu time      1.0137: real time      1.0183
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.3744: real time      2.3958
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3103: real time      4.3442

 eigenvalue-minimisations  :  2265
 total energy-change (2. order) :-0.4715054E-04  (-0.4385565E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708449 magnetization      -0.0000157

  free energy =  -0.182336783738E+04  energy without entropy=  -0.182336783738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1429
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7112: real time      1.7252
    FORCOR:  cpu time      1.1897: real time      1.1955
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783738 eV

  energy  without entropy=    -1823.36783738  energy(sigma->0) =    -1823.36783738
 
 d Force = 0.1348954E-06[-0.471E-08, 0.274E-06]  d Energy = 0.3794420E-04-0.378E-04
 d Force = 0.4074485E-03[ 0.407E-03, 0.408E-03]  d Ewald  = 0.4074488E-03-0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004089    0.001843
  FORCE total and by dimension    0.031918    0.003938
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367837  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.959
    WAVPRE:  cpu time      0.4386: real time      0.4989
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135670.79 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6251: real time      0.6302
     LOOP+:  cpu time     26.7319: real time     27.0043


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1496
    SETDIJ:  cpu time      1.0145: real time      1.0193
     EDDAV:  cpu time      5.1161: real time      5.1597
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1503: real time      0.1513
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      6.4346: real time      6.4855

 eigenvalue-minimisations  :  3012
 total energy-change (2. order) : 0.5183411E-02  (-0.1593683E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6728966 magnetization      -0.0004111

  free energy =  -0.182336260681E+04  energy without entropy=  -0.182336260681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1516
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6499: real time      0.6555
  RMM-DIIS:  cpu time      3.1325: real time      3.1602
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1479: real time      0.1490
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2333: real time      5.2756

 eigenvalue-minimisations  :  3221
 total energy-change (2. order) :-0.3893614E-02  (-0.3893595E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717162 magnetization      -0.0003652

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.5708

  free energy =  -0.182336650043E+04  energy without entropy=  -0.182336650043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6376: real time      0.6430
  RMM-DIIS:  cpu time      3.3608: real time      3.3901
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4436: real time      5.4861

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.1220291E-02  (-0.1176882E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708303 magnetization      -0.0002090

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5532
  0.5532  0.5532

  free energy =  -0.182336772072E+04  energy without entropy=  -0.182336772072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1498
    SETDIJ:  cpu time      1.0123: real time      1.0170
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      2.5536: real time      2.5762
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4927: real time      4.5281

 eigenvalue-minimisations  :  2430
 total energy-change (2. order) :-0.9969854E-04  (-0.9175484E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708303 magnetization      -0.0002090

  free energy =  -0.182336782042E+04  energy without entropy=  -0.182336782042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000   0.000
  287        0.000  -0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0499: real time      0.0500
    FORNL :  cpu time      1.7086: real time      1.7232
    FORCOR:  cpu time      1.1903: real time      1.1965
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782042 eV

  energy  without entropy=    -1823.36782042  energy(sigma->0) =    -1823.36782042
 
 d Force = 0.4669783E-07[-0.136E-06, 0.229E-06]  d Energy =-0.1695821E-04 0.170E-04
 d Force = 0.4356112E-03[ 0.435E-03, 0.437E-03]  d Ewald  = 0.4356104E-03 0.822E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004137    0.001843
  FORCE total and by dimension    0.031917    0.004024
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.967
    WAVPRE:  cpu time     12.5673: real time     13.0634
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135670.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.7455: real time      0.7509
     LOOP+:  cpu time     39.3279: real time     40.0476


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0186: real time      1.0236
     EDDAV:  cpu time      5.7820: real time      5.8286
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1468: real time      0.1476
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      7.1001: real time      7.1541

 eigenvalue-minimisations  :  3666
 total energy-change (2. order) : 0.3305839E-01  (-0.4253048E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719747 magnetization      -0.0001716

  free energy =  -0.182333466233E+04  energy without entropy=  -0.182333466233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1869: real time      0.1882
    SETDIJ:  cpu time      1.0147: real time      1.0194
    EDDIAG:  cpu time      0.6491: real time      0.6544
  RMM-DIIS:  cpu time      3.2702: real time      3.2980
    ORTHCH:  cpu time      0.1388: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4085: real time      5.4496

 eigenvalue-minimisations  :  3314
 total energy-change (2. order) :-0.2657364E-01  (-0.2657490E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706931 magnetization       0.0010748

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4945
  0.4945

  free energy =  -0.182336123597E+04  energy without entropy=  -0.182336123597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0143: real time      1.0188
    EDDIAG:  cpu time      0.6409: real time      0.6463
  RMM-DIIS:  cpu time      3.5208: real time      3.5518
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6082: real time      5.6523

 eigenvalue-minimisations  :  3598
 total energy-change (2. order) :-0.5744347E-02  (-0.5521188E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693103 magnetization       0.0008652

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5277
  0.5277  0.5277

  free energy =  -0.182336698031E+04  energy without entropy=  -0.182336698031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6381: real time      0.6435
  RMM-DIIS:  cpu time      3.0022: real time      3.0793
    ORTHCH:  cpu time      0.1400: real time      0.1508
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0873: real time      5.1875

 eigenvalue-minimisations  :  2931
 total energy-change (2. order) :-0.7153786E-03  (-0.6912270E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698863 magnetization       0.0005897

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5821
  0.6524  0.6524  0.4416

  free energy =  -0.182336769569E+04  energy without entropy=  -0.182336769569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6424: real time      0.6479
  RMM-DIIS:  cpu time      2.5322: real time      2.5544
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4722: real time      4.5066

 eigenvalue-minimisations  :  2397
 total energy-change (2. order) :-0.1221702E-03  (-0.1205228E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698863 magnetization       0.0005897

  free energy =  -0.182336781786E+04  energy without entropy=  -0.182336781786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7069: real time      1.7203
    FORCOR:  cpu time      1.1888: real time      1.1956
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781786 eV

  energy  without entropy=    -1823.36781786  energy(sigma->0) =    -1823.36781786
 
 d Force =-0.7985699E-07[-0.250E-06, 0.907E-07]  d Energy =-0.2554596E-05 0.247E-05
 d Force = 0.4588712E-03[ 0.458E-03, 0.460E-03]  d Ewald  = 0.4588716E-03-0.342E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004200    0.001841
  FORCE total and by dimension    0.031895    0.004029
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367818  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.986
    WAVPRE:  cpu time      0.4635: real time      0.5236
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135670.86 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6279: real time      0.6331
     LOOP+:  cpu time     33.1765: real time     33.6045


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0145: real time      1.0195
     EDDAV:  cpu time      5.1901: real time      5.2336
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.5028: real time      6.5539

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.5718167E-02  (-0.1860604E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715157 magnetization       0.0007762

  free energy =  -0.182336197753E+04  energy without entropy=  -0.182336197753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1618
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6461: real time      0.6518
  RMM-DIIS:  cpu time      3.1235: real time      3.1517
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1495: real time      0.1507
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2357: real time      5.2780

 eigenvalue-minimisations  :  3229
 total energy-change (2. order) :-0.4354217E-02  (-0.4352702E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712785 magnetization       0.0005345

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231

  free energy =  -0.182336633174E+04  energy without entropy=  -0.182336633174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6393: real time      0.6449
  RMM-DIIS:  cpu time      3.3878: real time      3.4188
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1476: real time      0.1487
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4760: real time      5.5210

 eigenvalue-minimisations  :  3446
 total energy-change (2. order) :-0.1365436E-02  (-0.1315273E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708330 magnetization       0.0001676

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233  0.6233

  free energy =  -0.182336769718E+04  energy without entropy=  -0.182336769718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0236: real time      1.0288
    EDDIAG:  cpu time      0.6352: real time      0.6406
  RMM-DIIS:  cpu time      2.5533: real time      2.5755
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4966: real time      4.5317

 eigenvalue-minimisations  :  2437
 total energy-change (2. order) :-0.1177961E-03  (-0.1096354E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708330 magnetization       0.0001676

  free energy =  -0.182336781497E+04  energy without entropy=  -0.182336781497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7043: real time      1.7171
    FORCOR:  cpu time      1.1905: real time      1.1961
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781497 eV

  energy  without entropy=    -1823.36781497  energy(sigma->0) =    -1823.36781497
 
 d Force =-0.1662105E-06[-0.306E-06,-0.266E-07]  d Energy =-0.2888264E-05 0.272E-05
 d Force = 0.4766200E-03[ 0.476E-03, 0.478E-03]  d Ewald  = 0.4766201E-03-0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2038: real time      1.2101


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004246    0.001834
  FORCE total and by dimension    0.031767    0.004012
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.974
    WAVPRE:  cpu time      0.4318: real time      0.4887
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135670.73 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6294: real time      0.6344
     LOOP+:  cpu time     27.1779: real time     27.4496


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1487
    SETDIJ:  cpu time      1.0196: real time      1.0242
     EDDAV:  cpu time      6.6919: real time      7.7187
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.0087: real time      9.0426

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.5057787E-01  (-0.9232849E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6744575 magnetization       0.0003482

  free energy =  -0.182331711931E+04  energy without entropy=  -0.182331711931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1678: real time      0.1691
    SETDIJ:  cpu time      1.0227: real time      1.0292
    EDDIAG:  cpu time      0.6494: real time      0.6549
  RMM-DIIS:  cpu time      3.2218: real time      3.2517
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3494: real time      5.3946

 eigenvalue-minimisations  :  3309
 total energy-change (2. order) :-0.4091371E-01  (-0.4093496E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703718 magnetization       0.0007908

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5208
  0.5208

  free energy =  -0.182335803303E+04  energy without entropy=  -0.182335803303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0139: real time      1.0192
    EDDIAG:  cpu time      0.6390: real time      0.6443
  RMM-DIIS:  cpu time      3.4674: real time      3.4976
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5554: real time      5.5994

 eigenvalue-minimisations  :  3563
 total energy-change (2. order) :-0.8426373E-02  (-0.8042594E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6683754 magnetization       0.0006569

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5628
  0.5628  0.5628

  free energy =  -0.182336645940E+04  energy without entropy=  -0.182336645940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0028: real time      1.0170
    EDDIAG:  cpu time      0.6961: real time      0.7024
  RMM-DIIS:  cpu time      3.1826: real time      3.2093
    ORTHCH:  cpu time      0.1398: real time      0.1446
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3152: real time      5.3692

 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1186423E-02  (-0.1154534E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690186 magnetization       0.0004342

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.6981  0.6981  0.4696

  free energy =  -0.182336764582E+04  energy without entropy=  -0.182336764582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0117: real time      1.0166
    EDDIAG:  cpu time      0.6350: real time      0.6404
  RMM-DIIS:  cpu time      2.6787: real time      2.7018
    ORTHCH:  cpu time      0.1397: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6137: real time      4.6492

 eigenvalue-minimisations  :  2598
 total energy-change (2. order) :-0.1683397E-03  (-0.1675651E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690186 magnetization       0.0004342

  free energy =  -0.182336781416E+04  energy without entropy=  -0.182336781416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7233: real time      1.7366
    FORCOR:  cpu time      1.1910: real time      1.1966
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781416 eV

  energy  without entropy=    -1823.36781416  energy(sigma->0) =    -1823.36781416
 
 d Force =-0.3383204E-06[-0.591E-06,-0.861E-07]  d Energy =-0.8121642E-06 0.474E-06
 d Force = 0.4907034E-03[ 0.490E-03, 0.492E-03]  d Ewald  = 0.4907032E-03 0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004313    0.001831
  FORCE total and by dimension    0.031717    0.004018
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.967
    WAVPRE:  cpu time      0.4399: real time      0.4946
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135671.05 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6248: real time      0.6299
     LOOP+:  cpu time     34.3366: real time     35.6568


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0152: real time      1.0202
     EDDAV:  cpu time      5.4814: real time      5.5259
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.7945: real time      6.8465

 eigenvalue-minimisations  :  3306
 total energy-change (2. order) : 0.1105946E-01  (-0.1991176E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712695 magnetization       0.0001563

  free energy =  -0.182335658636E+04  energy without entropy=  -0.182335658636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1452: real time      0.1479
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6522: real time      0.6576
  RMM-DIIS:  cpu time      3.2280: real time      3.2553
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1483: real time      0.1495
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3275: real time      5.3698

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) :-0.8365696E-02  (-0.8364933E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706533 magnetization       0.0002652

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5783
  0.5783

  free energy =  -0.182336495206E+04  energy without entropy=  -0.182336495206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0124: real time      1.0171
    EDDIAG:  cpu time      0.6354: real time      0.6410
  RMM-DIIS:  cpu time      3.5797: real time      3.6390
    ORTHCH:  cpu time      0.1398: real time      0.1411
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6612: real time      5.7342

 eigenvalue-minimisations  :  3633
 total energy-change (2. order) :-0.2615084E-02  (-0.2565833E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699923 magnetization       0.0001089

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5995
  0.5995  0.5995

  free energy =  -0.182336756714E+04  energy without entropy=  -0.182336756714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6371: real time      0.6425
  RMM-DIIS:  cpu time      2.7897: real time      2.8140
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1472: real time      0.1488
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8755: real time      4.9136

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2201880E-03  (-0.2149670E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706869 magnetization       0.0000659

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  0.9099  0.9099  0.5798

  free energy =  -0.182336778733E+04  energy without entropy=  -0.182336778733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.6396: real time      0.6459
  RMM-DIIS:  cpu time      2.4145: real time      2.4354
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3522: real time      4.3865

 eigenvalue-minimisations  :  2273
 total energy-change (2. order) :-0.4773524E-04  (-0.4859840E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706869 magnetization       0.0000659

  free energy =  -0.182336783506E+04  energy without entropy=  -0.182336783506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7027: real time      1.7171
    FORCOR:  cpu time      1.1908: real time      1.1970
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783506 eV

  energy  without entropy=    -1823.36783506  energy(sigma->0) =    -1823.36783506
 
 d Force =-0.4915486E-06[-0.614E-06,-0.369E-06]  d Energy = 0.2090124E-04-0.214E-04
 d Force = 0.4976775E-03[ 0.497E-03, 0.499E-03]  d Ewald  = 0.4976778E-03-0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004278    0.001826
  FORCE total and by dimension    0.031624    0.003943
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.978
    WAVPRE:  cpu time      0.4342: real time      0.4937
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135671.30 KBytes
  max/ min on nodes  :       7004.48       4275.48

    ORTHCH:  cpu time      0.6238: real time      0.6289
     LOOP+:  cpu time     32.4853: real time     32.8283


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1475
    SETDIJ:  cpu time      1.0232: real time      1.0283
     EDDAV:  cpu time      5.3377: real time      5.3831
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.6578: real time      6.7108

 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.2528286E-01  (-0.4866298E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6737766 magnetization      -0.0004435

  free energy =  -0.182334250447E+04  energy without entropy=  -0.182334250447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1678: real time      0.1690
    SETDIJ:  cpu time      1.0121: real time      1.0173
    EDDIAG:  cpu time      0.6460: real time      0.6515
  RMM-DIIS:  cpu time      3.1895: real time      3.2165
    ORTHCH:  cpu time      0.2562: real time      0.2578
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      0.1481: real time      0.1670
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.4313: real time      5.4909

 eigenvalue-minimisations  :  3278
 total energy-change (2. order) :-0.1942279E-01  (-0.1943547E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712796 magnetization       0.0001049

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  0.5520

  free energy =  -0.182336192726E+04  energy without entropy=  -0.182336192726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1520
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6735: real time      0.6812
  RMM-DIIS:  cpu time      3.5027: real time      3.5344
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6272: real time      5.6749

 eigenvalue-minimisations  :  3588
 total energy-change (2. order) :-0.5318590E-02  (-0.5008014E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696824 magnetization       0.0001226

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5862
  0.5862  0.5862

  free energy =  -0.182336724585E+04  energy without entropy=  -0.182336724585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6350: real time      0.6404
  RMM-DIIS:  cpu time      2.8191: real time      2.8443
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1705: real time      0.1717
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9242: real time      4.9632

 eigenvalue-minimisations  :  2790
 total energy-change (2. order) :-0.4884370E-03  (-0.4382183E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704546 magnetization       0.0001170

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7144
  0.8036  0.8036  0.5361

  free energy =  -0.182336773429E+04  energy without entropy=  -0.182336773429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      2.4558: real time      2.4769
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3934: real time      4.4272

 eigenvalue-minimisations  :  2369
 total energy-change (2. order) :-0.9004492E-04  (-0.8635584E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704546 magnetization       0.0001170

  free energy =  -0.182336782433E+04  energy without entropy=  -0.182336782433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7010: real time      1.7177
    FORCOR:  cpu time      1.1906: real time      1.1964
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782433 eV

  energy  without entropy=    -1823.36782433  energy(sigma->0) =    -1823.36782433
 
 d Force =-0.5337292E-06[-0.674E-06,-0.393E-06]  d Energy =-0.1072911E-04 0.102E-04
 d Force = 0.5001783E-03[ 0.499E-03, 0.501E-03]  d Ewald  = 0.5001783E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004366    0.001831
  FORCE total and by dimension    0.031714    0.003934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367824  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
    WAVPRE:  cpu time      0.4419: real time      0.4979
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135671.61 KBytes
  max/ min on nodes  :       7004.42       4275.48

    ORTHCH:  cpu time      0.6279: real time      0.6329
     LOOP+:  cpu time     32.5090: real time     32.8477


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1473
    SETDIJ:  cpu time      1.0183: real time      1.0234
     EDDAV:  cpu time      5.3598: real time      5.4048
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.6726: real time      6.7252

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1657620E-01  (-0.3739971E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711063 magnetization       0.0016914

  free energy =  -0.182335115809E+04  energy without entropy=  -0.182335115809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1498
    SETDIJ:  cpu time      1.0138: real time      1.0189
    EDDIAG:  cpu time      0.6520: real time      0.6576
  RMM-DIIS:  cpu time      3.2036: real time      3.2341
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1495
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3065: real time      5.3522

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.1296174E-01  (-0.1296243E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705635 magnetization       0.0009338

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5137
  0.5137

  free energy =  -0.182336411983E+04  energy without entropy=  -0.182336411983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      3.4529: real time      3.4834
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1502: real time      0.1513
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5388: real time      5.5834

 eigenvalue-minimisations  :  3522
 total energy-change (2. order) :-0.3352583E-02  (-0.3193468E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697895 magnetization       0.0002607

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5323
  0.5323  0.5323

  free energy =  -0.182336747242E+04  energy without entropy=  -0.182336747242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0119: real time      1.0173
    EDDIAG:  cpu time      0.6406: real time      0.6462
  RMM-DIIS:  cpu time      3.8588: real time      3.8926
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.9437: real time      5.9914

 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.2966406E-03  (-0.2712093E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704022 magnetization       0.0001655

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.7380  0.7380  0.5042

  free energy =  -0.182336776906E+04  energy without entropy=  -0.182336776906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1605
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.6365: real time      0.6420
  RMM-DIIS:  cpu time      2.3895: real time      2.4101
    ORTHCH:  cpu time      0.1986: real time      0.1999
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3932: real time      4.4303

 eigenvalue-minimisations  :  2179
 total energy-change (2. order) :-0.6233455E-04  (-0.6054814E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704022 magnetization       0.0001655

  free energy =  -0.182336783139E+04  energy without entropy=  -0.182336783139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0681: real time      0.0683
    FORNL :  cpu time      2.1107: real time      2.1255
    FORCOR:  cpu time      1.1920: real time      1.1980
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783139 eV

  energy  without entropy=    -1823.36783139  energy(sigma->0) =    -1823.36783139
 
 d Force =-0.6195396E-06[-0.792E-06,-0.447E-06]  d Energy = 0.7055918E-05-0.768E-05
 d Force = 0.4984874E-03[ 0.497E-03, 0.500E-03]  d Ewald  = 0.4984873E-03 0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004321    0.001830
  FORCE total and by dimension    0.031688    0.003863
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367831  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.4348: real time      0.4938
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135671.92 KBytes
  max/ min on nodes  :       7004.30       4275.48

    ORTHCH:  cpu time      0.6362: real time      0.6414
     LOOP+:  cpu time     33.7589: real time     34.0849


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0148: real time      1.0200
     EDDAV:  cpu time      7.4167: real time      7.4889
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.7285: real time      8.8085

 eigenvalue-minimisations  :  4860
 total energy-change (2. order) : 0.6315590E-01  (-0.4616562E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6666913 magnetization       0.0059104

  free energy =  -0.182330461316E+04  energy without entropy=  -0.182330461316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1679: real time      0.1692
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6459: real time      0.6514
  RMM-DIIS:  cpu time      3.3201: real time      3.3484
    ORTHCH:  cpu time      0.1389: real time      0.1399
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4347: real time      5.4766

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.5251802E-01  (-0.5252176E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694528 magnetization       0.0008395

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4842
  0.4842

  free energy =  -0.182335713118E+04  energy without entropy=  -0.182335713118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0125: real time      1.0181
    EDDIAG:  cpu time      0.7147: real time      0.7204
  RMM-DIIS:  cpu time      3.5511: real time      3.5826
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7128: real time      5.7587

 eigenvalue-minimisations  :  3636
 total energy-change (2. order) :-0.9236283E-02  (-0.8367253E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693766 magnetization      -0.0003045

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5607
  0.5607  0.5607

  free energy =  -0.182336636747E+04  energy without entropy=  -0.182336636747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6356: real time      0.6413
  RMM-DIIS:  cpu time      3.0266: real time      3.0521
    ORTHCH:  cpu time      0.1381: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.1071: real time      5.1468

 eigenvalue-minimisations  :  2962
 total energy-change (2. order) :-0.1270516E-02  (-0.1184086E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702543 magnetization      -0.0003368

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6889  0.6889  0.4552

  free energy =  -0.182336763798E+04  energy without entropy=  -0.182336763798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6383: real time      0.6437
  RMM-DIIS:  cpu time      2.5079: real time      2.5296
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4428: real time      4.4773

 eigenvalue-minimisations  :  2429
 total energy-change (2. order) :-0.1630648E-03  (-0.1566964E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702543 magnetization      -0.0003368

  free energy =  -0.182336780105E+04  energy without entropy=  -0.182336780105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7042: real time      1.7183
    FORCOR:  cpu time      1.1907: real time      1.1966
    FORHAR:  cpu time      0.0631: real time      0.0634
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780105 eV

  energy  without entropy=    -1823.36780105  energy(sigma->0) =    -1823.36780105
 
 d Force =-0.7480909E-06[-0.936E-06,-0.560E-06]  d Energy =-0.3034323E-04 0.296E-04
 d Force = 0.4910995E-03[ 0.490E-03, 0.492E-03]  d Ewald  = 0.4910998E-03-0.320E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004206    0.001838
  FORCE total and by dimension    0.031840    0.003669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.023
    WAVPRE:  cpu time      0.4351: real time      0.4926
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135672.23 KBytes
  max/ min on nodes  :       7004.23       4275.61

    ORTHCH:  cpu time      0.6685: real time      0.6740
     LOOP+:  cpu time     34.9408: real time     35.2928


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1591
    SETDIJ:  cpu time      1.0194: real time      1.0247
     EDDAV:  cpu time      7.5334: real time      7.5967
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.8585: real time      8.9299

 eigenvalue-minimisations  :  5154
 total energy-change (2. order) : 0.6706046E-01  (-0.1568222E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717464 magnetization      -0.0018839

  free energy =  -0.182330057752E+04  energy without entropy=  -0.182330057752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6936: real time      0.6991
  RMM-DIIS:  cpu time      3.2801: real time      3.3079
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1482: real time      0.1494
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4208: real time      5.4628

 eigenvalue-minimisations  :  3388
 total energy-change (2. order) :-0.5397988E-01  (-0.5398694E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695232 magnetization      -0.0015418

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5206
  0.5206

  free energy =  -0.182335455740E+04  energy without entropy=  -0.182335455740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1598
    SETDIJ:  cpu time      1.0125: real time      1.0172
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      3.6026: real time      3.6329
    ORTHCH:  cpu time      0.1425: real time      0.1438
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6985: real time      5.7458

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.1152454E-01  (-0.1098856E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6679888 magnetization      -0.0007050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5510
  0.5510  0.5510

  free energy =  -0.182336608194E+04  energy without entropy=  -0.182336608194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1464
    SETDIJ:  cpu time      1.0148: real time      1.0197
    EDDIAG:  cpu time      0.6396: real time      0.6452
  RMM-DIIS:  cpu time      3.2744: real time      3.3029
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3609: real time      5.4030

 eigenvalue-minimisations  :  3291
 total energy-change (2. order) :-0.1506436E-02  (-0.1460408E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689042 magnetization      -0.0004273

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.7355  0.7355  0.4896

  free energy =  -0.182336758838E+04  energy without entropy=  -0.182336758838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6347: real time      0.6402
  RMM-DIIS:  cpu time      2.7695: real time      2.7935
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8467: real time      4.8843

 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.2095367E-03  (-0.2092919E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704009 magnetization      -0.0002603

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  1.0641  1.0641  0.5592  0.5592

  free energy =  -0.182336779792E+04  energy without entropy=  -0.182336779792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0222: real time      1.0276
    EDDIAG:  cpu time      0.6377: real time      0.6433
  RMM-DIIS:  cpu time      2.3114: real time      2.3308
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2566: real time      4.2889

 eigenvalue-minimisations  :  2213
 total energy-change (2. order) :-0.3602307E-04  (-0.3624968E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704009 magnetization      -0.0002603

  free energy =  -0.182336783394E+04  energy without entropy=  -0.182336783394E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1436: real time      0.1445
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7126: real time      1.7255
    FORCOR:  cpu time      1.1882: real time      1.1946
    FORHAR:  cpu time      0.0607: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783394 eV

  energy  without entropy=    -1823.36783394  energy(sigma->0) =    -1823.36783394
 
 d Force =-0.8211962E-06[-0.955E-06,-0.687E-06]  d Energy = 0.3289100E-04-0.337E-04
 d Force = 0.4769388E-03[ 0.476E-03, 0.478E-03]  d Ewald  = 0.4769389E-03-0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004161    0.001834
  FORCE total and by dimension    0.031763    0.003531
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
    WAVPRE:  cpu time      0.4397: real time      0.4926
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135672.61 KBytes
  max/ min on nodes  :       7004.17       4275.86

    ORTHCH:  cpu time      0.6307: real time      0.6357
     LOOP+:  cpu time     39.9601: real time     40.3296


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1493
    SETDIJ:  cpu time      1.0173: real time      1.0223
     EDDAV:  cpu time      6.8211: real time      6.8762
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0147: real time      0.0147
    --------------------------------------------
      LOOP:  cpu time      8.1471: real time      8.2097

 eigenvalue-minimisations  :  4578
 total energy-change (2. order) : 0.3681141E-01  (-0.1205679E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6742301 magnetization      -0.0000914

  free energy =  -0.182333098650E+04  energy without entropy=  -0.182333098650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1679: real time      0.1691
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6465: real time      0.6522
  RMM-DIIS:  cpu time      3.3230: real time      3.3511
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4365: real time      5.4786

 eigenvalue-minimisations  :  3402
 total energy-change (2. order) :-0.2932585E-01  (-0.2934266E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710538 magnetization       0.0012182

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5521
  0.5521

  free energy =  -0.182336031235E+04  energy without entropy=  -0.182336031235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1596
    SETDIJ:  cpu time      1.0117: real time      1.0170
    EDDIAG:  cpu time      0.6383: real time      0.6436
  RMM-DIIS:  cpu time      3.5966: real time      3.6307
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      5.6969: real time      5.7451

 eigenvalue-minimisations  :  3674
 total energy-change (2. order) :-0.6625148E-02  (-0.6351051E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693498 magnetization       0.0010498

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5570
  0.5570  0.5570

  free energy =  -0.182336693750E+04  energy without entropy=  -0.182336693750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2278: real time      0.2294
    SETDIJ:  cpu time      1.0277: real time      1.0358
    EDDIAG:  cpu time      0.7203: real time      0.7288
  RMM-DIIS:  cpu time      2.9643: real time      2.9899
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1474: real time      0.1485
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2280: real time      5.2740

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) :-0.7630626E-03  (-0.7389520E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699539 magnetization       0.0006701

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.7853  0.7853  0.5087

  free energy =  -0.182336770056E+04  energy without entropy=  -0.182336770056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0124: real time      1.0171
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      2.5784: real time      2.6003
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.5142: real time      4.5486

 eigenvalue-minimisations  :  2486
 total energy-change (2. order) :-0.1196284E-03  (-0.1198452E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699539 magnetization       0.0006701

  free energy =  -0.182336782019E+04  energy without entropy=  -0.182336782019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7846: real time      1.7983
    FORCOR:  cpu time      1.1912: real time      1.1974
    FORHAR:  cpu time      0.0603: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782019 eV

  energy  without entropy=    -1823.36782019  energy(sigma->0) =    -1823.36782019
 
 d Force =-0.8679084E-06[-0.103E-05,-0.701E-06]  d Energy =-0.1374679E-04 0.129E-04
 d Force = 0.4580198E-03[ 0.457E-03, 0.459E-03]  d Ewald  = 0.4580196E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004111    0.001840
  FORCE total and by dimension    0.031862    0.003447
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
    WAVPRE:  cpu time      0.4439: real time      0.5096
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135672.86 KBytes
  max/ min on nodes  :       7004.11       4275.98

    ORTHCH:  cpu time      0.6255: real time      0.6306
     LOOP+:  cpu time     34.5799: real time     34.9320


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0146: real time      1.0196
     EDDAV:  cpu time      6.8111: real time      6.8665
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.1486: real time      0.1495
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.1272: real time      8.1903

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.3692939E-01  (-0.1243856E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712096 magnetization      -0.0003192

  free energy =  -0.182333077117E+04  energy without entropy=  -0.182333077117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0124: real time      1.0179
    EDDIAG:  cpu time      0.6458: real time      0.6512
  RMM-DIIS:  cpu time      3.2604: real time      3.2882
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3507: real time      5.3926

 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.3039533E-01  (-0.3039762E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704163 magnetization       0.0013873

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5020
  0.5020

  free energy =  -0.182336116651E+04  energy without entropy=  -0.182336116651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0146: real time      1.0206
    EDDIAG:  cpu time      0.6395: real time      0.6452
  RMM-DIIS:  cpu time      3.4391: real time      3.4695
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.5255: real time      5.5707

 eigenvalue-minimisations  :  3526
 total energy-change (2. order) :-0.5641127E-02  (-0.5359767E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695906 magnetization       0.0012143

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5328
  0.5328  0.5328

  free energy =  -0.182336680763E+04  energy without entropy=  -0.182336680763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0126: real time      1.0174
    EDDIAG:  cpu time      0.6350: real time      0.6405
  RMM-DIIS:  cpu time      2.8770: real time      2.9024
    ORTHCH:  cpu time      0.1411: real time      0.1423
       DOS:  cpu time      0.0006: real time      0.0034
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9607: real time      5.0026

 eigenvalue-minimisations  :  2842
 total energy-change (2. order) :-0.9076454E-03  (-0.8819957E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700594 magnetization       0.0008065

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  0.6676  0.6676  0.4419

  free energy =  -0.182336771528E+04  energy without entropy=  -0.182336771528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1705: real time      0.1718
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6805: real time      0.6862
  RMM-DIIS:  cpu time      2.4985: real time      2.5192
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5004: real time      4.5341

 eigenvalue-minimisations  :  2334
 total energy-change (2. order) :-0.1040770E-03  (-0.1026656E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700594 magnetization       0.0008065

  free energy =  -0.182336781936E+04  energy without entropy=  -0.182336781936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1426: real time      0.1435
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7104: real time      1.7234
    FORCOR:  cpu time      1.1907: real time      1.1968
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781936 eV

  energy  without entropy=    -1823.36781936  energy(sigma->0) =    -1823.36781936
 
 d Force =-0.9076950E-06[-0.105E-05,-0.769E-06]  d Energy =-0.8347561E-06-0.729E-07
 d Force = 0.4354058E-03[ 0.434E-03, 0.436E-03]  d Ewald  = 0.4354054E-03 0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004067    0.001832
  FORCE total and by dimension    0.031723    0.003354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
    WAVPRE:  cpu time     12.6348: real time     13.1188
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135672.73 KBytes
  max/ min on nodes  :       7004.05       4276.11

    ORTHCH:  cpu time      0.6267: real time      0.6316
     LOOP+:  cpu time     46.1410: real time     46.8984


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1551
    SETDIJ:  cpu time      1.0158: real time      1.0209
     EDDAV:  cpu time      5.6201: real time      5.6659
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.9387: real time      6.9921

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1804159E-01  (-0.2259943E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713687 magnetization       0.0016063

  free energy =  -0.182334967369E+04  energy without entropy=  -0.182334967369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0136: real time      1.0191
    EDDIAG:  cpu time      0.7370: real time      0.7427
  RMM-DIIS:  cpu time      3.2906: real time      3.3189
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4752: real time      5.5181

 eigenvalue-minimisations  :  3397
 total energy-change (2. order) :-0.1398461E-01  (-0.1398479E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705361 magnetization       0.0003041

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5476
  0.5476

  free energy =  -0.182336365830E+04  energy without entropy=  -0.182336365830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      4.6433: real time      4.7062
    ORTHCH:  cpu time      0.1408: real time      0.1419
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.7317: real time      6.8086

 eigenvalue-minimisations  :  3649
 total energy-change (2. order) :-0.3730552E-02  (-0.3569040E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699984 magnetization      -0.0000903

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5463
  0.5463  0.5463

  free energy =  -0.182336738885E+04  energy without entropy=  -0.182336738885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1530: real time      0.1689
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      2.7957: real time      2.8191
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8862: real time      4.9381

 eigenvalue-minimisations  :  2757
 total energy-change (2. order) :-0.3612548E-03  (-0.3386896E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705582 magnetization      -0.0000840

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.8011  0.8011  0.5187

  free energy =  -0.182336775011E+04  energy without entropy=  -0.182336775011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0118: real time      1.0169
    EDDIAG:  cpu time      0.6397: real time      0.6454
  RMM-DIIS:  cpu time      2.5133: real time      2.5352
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4500: real time      4.4849

 eigenvalue-minimisations  :  2338
 total energy-change (2. order) :-0.7253954E-04  (-0.7150071E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705582 magnetization      -0.0000840

  free energy =  -0.182336782265E+04  energy without entropy=  -0.182336782265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1522: real time      0.1532
    FORLOC:  cpu time      0.0679: real time      0.0682
    FORNL :  cpu time      1.7299: real time      1.7430
    FORCOR:  cpu time      1.1902: real time      1.1965
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782265 eV

  energy  without entropy=    -1823.36782265  energy(sigma->0) =    -1823.36782265
 
 d Force =-0.8823519E-06[-0.996E-06,-0.768E-06]  d Energy = 0.3290770E-05-0.417E-05
 d Force = 0.4070016E-03[ 0.406E-03, 0.408E-03]  d Ewald  = 0.4070018E-03-0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2048: real time      1.2113


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003927    0.001824
  FORCE total and by dimension    0.031597    0.003132
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
    WAVPRE:  cpu time      0.4386: real time      0.5019
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135673.30 KBytes
  max/ min on nodes  :       7003.98       4276.11

    ORTHCH:  cpu time      0.6263: real time      0.6313
     LOOP+:  cpu time     34.0072: real time     34.3732


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0152: real time      1.0204
     EDDAV:  cpu time      6.1799: real time      6.2296
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      7.4936: real time      7.5511

 eigenvalue-minimisations  :  3942
 total energy-change (2. order) : 0.2638425E-01  (-0.9252462E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723473 magnetization      -0.0004165

  free energy =  -0.182334136585E+04  energy without entropy=  -0.182334136585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1984: real time      0.1999
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      3.4240: real time      3.4634
    ORTHCH:  cpu time      0.1399: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1437: real time      0.1445
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5681: real time      5.6215

 eigenvalue-minimisations  :  3355
 total energy-change (2. order) :-0.2095098E-01  (-0.2095806E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705578 magnetization      -0.0010481

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5302
  0.5302

  free energy =  -0.182336231684E+04  energy without entropy=  -0.182336231684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6398: real time      0.6454
  RMM-DIIS:  cpu time      3.3901: real time      3.4196
    ORTHCH:  cpu time      0.1361: real time      0.1372
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4729: real time      5.5164

 eigenvalue-minimisations  :  3453
 total energy-change (2. order) :-0.4810721E-02  (-0.4571165E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698642 magnetization      -0.0006636

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5444
  0.5444  0.5444

  free energy =  -0.182336712756E+04  energy without entropy=  -0.182336712756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0118: real time      1.0169
    EDDIAG:  cpu time      0.6354: real time      0.6411
  RMM-DIIS:  cpu time      2.7677: real time      2.7914
    ORTHCH:  cpu time      0.2114: real time      0.2128
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1486: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9265: real time      4.9646

 eigenvalue-minimisations  :  2756
 total energy-change (2. order) :-0.6069436E-03  (-0.5741968E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704888 magnetization      -0.0005017

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.7323  0.7323  0.4838

  free energy =  -0.182336773450E+04  energy without entropy=  -0.182336773450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      0.9877: real time      1.0191
    EDDIAG:  cpu time      0.6416: real time      0.6472
  RMM-DIIS:  cpu time      2.4255: real time      2.4465
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3391: real time      4.3994

 eigenvalue-minimisations  :  2311
 total energy-change (2. order) :-0.8758444E-04  (-0.8516651E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704888 magnetization      -0.0005017

  free energy =  -0.182336782209E+04  energy without entropy=  -0.182336782209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0490: real time      0.0491
    FORNL :  cpu time      1.7101: real time      1.7236
    FORCOR:  cpu time      1.1893: real time      1.1953
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782209 eV

  energy  without entropy=    -1823.36782209  energy(sigma->0) =    -1823.36782209
 
 d Force =-0.8735988E-06[-0.103E-05,-0.713E-06]  d Energy =-0.5620022E-06-0.312E-06
 d Force = 0.3757969E-03[ 0.375E-03, 0.377E-03]  d Ewald  = 0.3757969E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2031: real time      1.2098


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003768    0.001817
  FORCE total and by dimension    0.031471    0.002978
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.4346: real time      0.4997
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135673.61 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6279: real time      0.6330
     LOOP+:  cpu time     33.2710: real time     33.6320


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0179: real time      1.0230
     EDDAV:  cpu time      5.1817: real time      5.2241
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4993: real time      6.5493

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.1154821E-01  (-0.1932637E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717183 magnetization      -0.0001747

  free energy =  -0.182335618629E+04  energy without entropy=  -0.182335618629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0121: real time      1.0179
    EDDIAG:  cpu time      0.6463: real time      0.6517
  RMM-DIIS:  cpu time      3.2930: real time      3.3210
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3847: real time      5.4272

 eigenvalue-minimisations  :  3323
 total energy-change (2. order) :-0.8952531E-02  (-0.8952270E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708943 magnetization       0.0000799

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5405
  0.5405

  free energy =  -0.182336513882E+04  energy without entropy=  -0.182336513882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1602: real time      0.1652
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      3.4840: real time      3.5147
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5872: real time      5.6353

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.2412613E-02  (-0.2322121E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701491 magnetization       0.0000259

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5509
  0.5509  0.5509

  free energy =  -0.182336755143E+04  energy without entropy=  -0.182336755143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1462
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6396: real time      0.6450
  RMM-DIIS:  cpu time      2.7487: real time      2.8080
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8322: real time      4.9051

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.2327908E-03  (-0.2203021E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706858 magnetization       0.0000344

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  0.8050  0.8050  0.5085

  free energy =  -0.182336778422E+04  energy without entropy=  -0.182336778422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0118: real time      1.0168
    EDDIAG:  cpu time      0.6383: real time      0.6440
  RMM-DIIS:  cpu time      2.3767: real time      2.3967
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3129: real time      4.3459

 eigenvalue-minimisations  :  2221
 total energy-change (2. order) :-0.4366695E-04  (-0.4294827E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706858 magnetization       0.0000344

  free energy =  -0.182336782789E+04  energy without entropy=  -0.182336782789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7080: real time      1.7210
    FORCOR:  cpu time      1.1895: real time      1.1961
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782789 eV

  energy  without entropy=    -1823.36782789  energy(sigma->0) =    -1823.36782789
 
 d Force =-0.8614108E-06[-0.980E-06,-0.742E-06]  d Energy = 0.5804628E-05-0.667E-05
 d Force = 0.3399226E-03[ 0.339E-03, 0.341E-03]  d Ewald  = 0.3399228E-03-0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2041: real time      1.2107


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003589    0.001792
  FORCE total and by dimension    0.031034    0.002794
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.985
    WAVPRE:  cpu time      0.4305: real time      0.4921
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135673.48 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6280: real time      0.6330
     LOOP+:  cpu time     32.0832: real time     32.4551


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0150: real time      1.0201
     EDDAV:  cpu time      6.4807: real time      6.5327
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      7.7911: real time      7.8507

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) : 0.3332324E-01  (-0.1148798E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6694053 magnetization       0.0013412

  free energy =  -0.182333446099E+04  energy without entropy=  -0.182333446099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1795: real time      0.1808
    SETDIJ:  cpu time      1.0140: real time      1.0192
    EDDIAG:  cpu time      0.6506: real time      0.6560
  RMM-DIIS:  cpu time      3.2725: real time      3.3005
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4027: real time      5.4445

 eigenvalue-minimisations  :  3367
 total energy-change (2. order) :-0.2639816E-01  (-0.2640484E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699264 magnetization       0.0004418

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5117
  0.5117

  free energy =  -0.182336085915E+04  energy without entropy=  -0.182336085915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0126: real time      1.0174
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      3.5350: real time      3.6060
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6187: real time      5.7030

 eigenvalue-minimisations  :  3564
 total energy-change (2. order) :-0.6249799E-02  (-0.5894085E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698026 magnetization       0.0001388

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5442
  0.5442  0.5442

  free energy =  -0.182336710895E+04  energy without entropy=  -0.182336710895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6348: real time      0.6403
  RMM-DIIS:  cpu time      2.8444: real time      2.8683
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9246: real time      4.9623

 eigenvalue-minimisations  :  2860
 total energy-change (2. order) :-0.5842096E-03  (-0.5313935E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705730 magnetization       0.0000743

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6375
  0.7175  0.7175  0.4774

  free energy =  -0.182336769316E+04  energy without entropy=  -0.182336769316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1509
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6394: real time      0.6450
  RMM-DIIS:  cpu time      2.7179: real time      2.7400
    ORTHCH:  cpu time      0.2012: real time      0.2025
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.7232: real time      4.7587

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.1196738E-03  (-0.1150836E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705730 magnetization       0.0000743

  free energy =  -0.182336781283E+04  energy without entropy=  -0.182336781283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.9269: real time      0.9309
    FORLOC:  cpu time      0.0491: real time      0.0494
    FORNL :  cpu time      2.9837: real time      3.0003
    FORCOR:  cpu time      1.1915: real time      1.1975
    FORHAR:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781283 eV

  energy  without entropy=    -1823.36781283  energy(sigma->0) =    -1823.36781283
 
 d Force =-0.8050066E-06[-0.919E-06,-0.691E-06]  d Energy =-0.1506080E-04 0.143E-04
 d Force = 0.3014430E-03[ 0.301E-03, 0.302E-03]  d Ewald  = 0.3014429E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003470    0.001782
  FORCE total and by dimension    0.030860    0.002678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
    WAVPRE:  cpu time      0.4393: real time      0.4976
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135674.11 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.7373: real time      0.7430
     LOOP+:  cpu time     36.1153: real time     36.4894


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7839: real time      0.7879
    SETDIJ:  cpu time      1.3815: real time      1.3884
     EDDAV:  cpu time      5.2881: real time      5.3313
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.6040: real time      7.6590

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) : 0.8495736E-02  (-0.1730831E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716677 magnetization       0.0005634

  free energy =  -0.182335919742E+04  energy without entropy=  -0.182335919742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1558
    SETDIJ:  cpu time      1.0136: real time      1.0188
    EDDIAG:  cpu time      0.6468: real time      0.6521
  RMM-DIIS:  cpu time      3.1744: real time      3.2604
    ORTHCH:  cpu time      0.1367: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.2676: real time      5.3742

 eigenvalue-minimisations  :  3242
 total energy-change (2. order) :-0.6248362E-02  (-0.6246862E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709808 magnetization       0.0000493

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  0.5924

  free energy =  -0.182336544578E+04  energy without entropy=  -0.182336544578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6411: real time      0.6466
  RMM-DIIS:  cpu time      3.3481: real time      3.3772
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4354: real time      5.4782

 eigenvalue-minimisations  :  3415
 total energy-change (2. order) :-0.2186903E-02  (-0.2098799E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702382 magnetization       0.0000952

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.5747  0.5747

  free energy =  -0.182336763269E+04  energy without entropy=  -0.182336763269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      2.5598: real time      2.5826
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4980: real time      4.5335

 eigenvalue-minimisations  :  2475
 total energy-change (2. order) :-0.1560111E-03  (-0.1385620E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702382 magnetization       0.0000952

  free energy =  -0.182336778870E+04  energy without entropy=  -0.182336778870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1434
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7042: real time      1.7180
    FORCOR:  cpu time      1.1907: real time      1.1969
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778870 eV

  energy  without entropy=    -1823.36778870  energy(sigma->0) =    -1823.36778870
 
 d Force =-0.7425779E-06[-0.862E-06,-0.623E-06]  d Energy =-0.2413272E-04 0.234E-04
 d Force = 0.2595216E-03[ 0.259E-03, 0.260E-03]  d Ewald  = 0.2595216E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2121


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003394    0.001760
  FORCE total and by dimension    0.030486    0.002560
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367730 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.981
    WAVPRE:  cpu time      0.4320: real time      0.5294
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135674.61 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6266: real time      0.6317
     LOOP+:  cpu time     28.2696: real time     28.6607


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0153: real time      1.0204
     EDDAV:  cpu time      6.6336: real time      6.6892
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.9475: real time      8.0107

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) : 0.5724349E-01  (-0.1916882E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6669252 magnetization       0.0069591

  free energy =  -0.182331038920E+04  energy without entropy=  -0.182331038920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1868: real time      0.1881
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6439: real time      0.6493
  RMM-DIIS:  cpu time      3.3035: real time      3.3374
    ORTHCH:  cpu time      0.1759: real time      0.2028
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1686: real time      0.1697
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4972: real time      5.5710

 eigenvalue-minimisations  :  3355
 total energy-change (2. order) :-0.4726903E-01  (-0.4727403E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691742 magnetization       0.0028182

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5094
  0.5094

  free energy =  -0.182335765823E+04  energy without entropy=  -0.182335765823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6416: real time      0.6470
  RMM-DIIS:  cpu time      3.5419: real time      3.5721
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6284: real time      5.6724

 eigenvalue-minimisations  :  3644
 total energy-change (2. order) :-0.8763371E-02  (-0.7951991E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700898 magnetization       0.0004794

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5918
  0.5918  0.5918

  free energy =  -0.182336642160E+04  energy without entropy=  -0.182336642160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6358: real time      0.6413
  RMM-DIIS:  cpu time      3.0090: real time      3.0352
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0914: real time      5.1312

 eigenvalue-minimisations  :  2946
 total energy-change (2. order) :-0.1187388E-02  (-0.1065388E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708633 magnetization       0.0000658

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.7254  0.7254  0.4800

  free energy =  -0.182336760899E+04  energy without entropy=  -0.182336760899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1519
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6409: real time      0.6463
  RMM-DIIS:  cpu time      2.5086: real time      2.5297
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.4518: real time      4.4857

 eigenvalue-minimisations  :  2429
 total energy-change (2. order) :-0.1799486E-03  (-0.1684961E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708633 magnetization       0.0000658

  free energy =  -0.182336778894E+04  energy without entropy=  -0.182336778894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7208: real time      1.7342
    FORCOR:  cpu time      1.1992: real time      1.2051
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778894 eV

  energy  without entropy=    -1823.36778894  energy(sigma->0) =    -1823.36778894
 
 d Force =-0.7208404E-06[-0.873E-06,-0.568E-06]  d Energy = 0.2428715E-06-0.964E-06
 d Force = 0.2146682E-03[ 0.214E-03, 0.215E-03]  d Ewald  = 0.2146681E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2045: real time      1.2111


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003176    0.001744
  FORCE total and by dimension    0.030202    0.002509
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367731 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.988
    WAVPRE:  cpu time      0.4380: real time      0.5017
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135674.61 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6263: real time      0.6315
     LOOP+:  cpu time     34.1123: real time     34.4912


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0154: real time      1.0202
     EDDAV:  cpu time      6.8274: real time      6.9042
       DOS:  cpu time      0.0158: real time      0.0159
    CHARGE:  cpu time      0.1878: real time      0.1892
    MIXING:  cpu time      0.0107: real time      0.0109
    --------------------------------------------
      LOOP:  cpu time      8.2042: real time      8.2891

 eigenvalue-minimisations  :  4494
 total energy-change (2. order) : 0.3374344E-01  (-0.1633098E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6675622 magnetization      -0.0025506

  free energy =  -0.182333386555E+04  energy without entropy=  -0.182333386555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1706
    SETDIJ:  cpu time      1.0150: real time      1.0201
    EDDIAG:  cpu time      0.6515: real time      0.6571
  RMM-DIIS:  cpu time      3.2824: real time      3.3103
    ORTHCH:  cpu time      0.1391: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3867: real time      5.4478

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) :-0.2812515E-01  (-0.2812424E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690852 magnetization      -0.0009627

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5447
  0.5447

  free energy =  -0.182336199070E+04  energy without entropy=  -0.182336199070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      3.5073: real time      3.5406
    ORTHCH:  cpu time      0.1451: real time      0.1462
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6020: real time      5.6490

 eigenvalue-minimisations  :  3485
 total energy-change (2. order) :-0.5055039E-02  (-0.4588729E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700204 magnetization      -0.0001859

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  0.6131  0.6131

  free energy =  -0.182336704574E+04  energy without entropy=  -0.182336704574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6397: real time      0.6453
  RMM-DIIS:  cpu time      2.8613: real time      2.8859
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1486: real time      0.1497
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9506: real time      4.9894

 eigenvalue-minimisations  :  2882
 total energy-change (2. order) :-0.6529419E-03  (-0.5828703E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706940 magnetization      -0.0000496

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  0.8695  0.8695  0.5558

  free energy =  -0.182336769868E+04  energy without entropy=  -0.182336769868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6371: real time      0.6426
  RMM-DIIS:  cpu time      2.5770: real time      2.5985
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5122: real time      4.5464

 eigenvalue-minimisations  :  2405
 total energy-change (2. order) :-0.1105003E-03  (-0.1043142E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706940 magnetization      -0.0000496

  free energy =  -0.182336780918E+04  energy without entropy=  -0.182336780918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7016: real time      1.7160
    FORCOR:  cpu time      1.1901: real time      1.1961
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780918 eV

  energy  without entropy=    -1823.36780918  energy(sigma->0) =    -1823.36780918
 
 d Force =-0.7156530E-06[-0.856E-06,-0.575E-06]  d Energy = 0.2024210E-04-0.210E-04
 d Force = 0.1671988E-03[ 0.167E-03, 0.168E-03]  d Ewald  = 0.1671990E-03-0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2050: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003029    0.001715
  FORCE total and by dimension    0.029711    0.002502
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000057
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.962
    WAVPRE:  cpu time      0.4331: real time      0.4930
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135674.38 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6251: real time      0.6302
     LOOP+:  cpu time     34.1173: real time     34.5044


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0145: real time      1.0196
     EDDAV:  cpu time      7.1213: real time      7.1843
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.4345: real time      8.5049

 eigenvalue-minimisations  :  4686
 total energy-change (2. order) : 0.5134651E-01  (-0.2240865E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693003 magnetization      -0.0033829

  free energy =  -0.182331635217E+04  energy without entropy=  -0.182331635217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1776: real time      0.1790
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6493: real time      0.6547
  RMM-DIIS:  cpu time      3.2811: real time      3.3091
    ORTHCH:  cpu time      0.1400: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1507: real time      0.1518
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4155: real time      5.4575

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.4281401E-01  (-0.4282230E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693356 magnetization      -0.0005061

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5117
  0.5117

  free energy =  -0.182335916618E+04  energy without entropy=  -0.182335916618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6423: real time      0.6476
  RMM-DIIS:  cpu time      3.5921: real time      3.6228
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6798: real time      5.7240

 eigenvalue-minimisations  :  3668
 total energy-change (2. order) :-0.7463649E-02  (-0.6892319E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696330 magnetization       0.0003363

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5891
  0.5891  0.5891

  free energy =  -0.182336662983E+04  energy without entropy=  -0.182336662983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6348: real time      0.6404
  RMM-DIIS:  cpu time      3.3084: real time      3.3348
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3894: real time      5.4297

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1032124E-02  (-0.9773712E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704849 magnetization       0.0003463

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.7857  0.7857  0.5009

  free energy =  -0.182336766196E+04  energy without entropy=  -0.182336766196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0120: real time      1.0169
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      2.5604: real time      2.5826
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4982: real time      4.5332

 eigenvalue-minimisations  :  2431
 total energy-change (2. order) :-0.1415509E-03  (-0.1368182E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704849 magnetization       0.0003463

  free energy =  -0.182336780351E+04  energy without entropy=  -0.182336780351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1433
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7069: real time      1.7204
    FORCOR:  cpu time      1.1910: real time      1.1972
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780351 eV

  energy  without entropy=    -1823.36780351  energy(sigma->0) =    -1823.36780351
 
 d Force =-0.7317313E-06[-0.896E-06,-0.567E-06]  d Energy =-0.5674221E-05 0.494E-05
 d Force = 0.1177680E-03[ 0.117E-03, 0.118E-03]  d Ewald  = 0.1177677E-03 0.247E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2217: real time      1.2283


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003003    0.001714
  FORCE total and by dimension    0.029681    0.002540
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.984
    WAVPRE:  cpu time      0.4516: real time      0.5232
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135673.48 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6466: real time      0.6518
     LOOP+:  cpu time     34.9422: real time     35.3051


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1500
    SETDIJ:  cpu time      1.0144: real time      1.0194
     EDDAV:  cpu time      6.6463: real time      6.7020
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1480: real time      0.1490
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.9604: real time      8.0240

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) : 0.4397751E-01  (-0.1252121E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6681460 magnetization      -0.0038238

  free energy =  -0.182332368445E+04  energy without entropy=  -0.182332368445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6501: real time      0.6557
  RMM-DIIS:  cpu time      3.2958: real time      3.3234
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1499: real time      0.1510
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3980: real time      5.4396

 eigenvalue-minimisations  :  3354
 total energy-change (2. order) :-0.3634826E-01  (-0.3635026E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690524 magnetization      -0.0012106

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4966
  0.4966

  free energy =  -0.182336003270E+04  energy without entropy=  -0.182336003270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      3.7999: real time      3.8306
    ORTHCH:  cpu time      0.1395: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.8865: real time      5.9309

 eigenvalue-minimisations  :  3533
 total energy-change (2. order) :-0.6757969E-02  (-0.6381329E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6692710 magnetization       0.0000107

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5502
  0.5502  0.5502

  free energy =  -0.182336679067E+04  energy without entropy=  -0.182336679067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6382: real time      0.6438
  RMM-DIIS:  cpu time      2.9059: real time      2.9314
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9903: real time      5.0295

 eigenvalue-minimisations  :  2871
 total energy-change (2. order) :-0.8996333E-03  (-0.8643976E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702140 magnetization       0.0000921

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.7338  0.7338  0.4755

  free energy =  -0.182336769031E+04  energy without entropy=  -0.182336769031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6375: real time      0.6432
  RMM-DIIS:  cpu time      2.5497: real time      2.5731
    ORTHCH:  cpu time      0.1879: real time      0.1959
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.5362: real time      4.5798

 eigenvalue-minimisations  :  2362
 total energy-change (2. order) :-0.1196650E-03  (-0.1172874E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702140 magnetization       0.0000921

  free energy =  -0.182336780997E+04  energy without entropy=  -0.182336780997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1594: real time      0.1630
    FORLOC:  cpu time      0.0549: real time      0.0551
    FORNL :  cpu time      1.8262: real time      1.8540
    FORCOR:  cpu time      1.1894: real time      1.1955
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780997 eV

  energy  without entropy=    -1823.36780997  energy(sigma->0) =    -1823.36780997
 
 d Force =-0.7310731E-06[-0.857E-06,-0.605E-06]  d Energy = 0.6463124E-05-0.719E-05
 d Force = 0.6596298E-04[ 0.653E-04, 0.667E-04]  d Ewald  = 0.6596310E-04-0.116E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002979    0.001690
  FORCE total and by dimension    0.029277    0.002537
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.14E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.965
    WAVPRE:  cpu time      0.4359: real time      0.5412
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135673.38 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6252: real time      0.6302
     LOOP+:  cpu time     34.3869: real time     34.8181


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1498
    SETDIJ:  cpu time      1.0147: real time      1.0197
     EDDAV:  cpu time      6.4185: real time      6.4724
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      7.7329: real time      7.7944

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.3392901E-01  (-0.1023590E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698801 magnetization       0.0019618

  free energy =  -0.182333376130E+04  energy without entropy=  -0.182333376130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1694: real time      0.1707
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6767: real time      0.6824
  RMM-DIIS:  cpu time      4.4067: real time      4.4486
    ORTHCH:  cpu time      0.1411: real time      0.1421
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.5570: real time      6.6129

 eigenvalue-minimisations  :  3425
 total energy-change (2. order) :-0.2733453E-01  (-0.2733870E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696918 magnetization      -0.0001202

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5326
  0.5326

  free energy =  -0.182336109583E+04  energy without entropy=  -0.182336109583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6409: real time      0.6462
  RMM-DIIS:  cpu time      3.5335: real time      3.5648
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6181: real time      5.6630

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.5969207E-02  (-0.5650900E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697020 magnetization      -0.0004131

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5425
  0.5425  0.5425

  free energy =  -0.182336706504E+04  energy without entropy=  -0.182336706504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0123: real time      1.0171
    EDDIAG:  cpu time      0.6374: real time      0.6430
  RMM-DIIS:  cpu time      2.9142: real time      2.9435
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1468: real time      0.1478
    MIXING:  cpu time      0.0026: real time      0.0221
    --------------------------------------------
      LOOP:  cpu time      4.9970: real time      5.0595

 eigenvalue-minimisations  :  2807
 total energy-change (2. order) :-0.6498781E-03  (-0.6079450E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704526 magnetization      -0.0002810

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.7541  0.7541  0.5060

  free energy =  -0.182336771492E+04  energy without entropy=  -0.182336771492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1551: real time      0.1601
    SETDIJ:  cpu time      1.0106: real time      1.0168
    EDDIAG:  cpu time      0.6405: real time      0.6467
  RMM-DIIS:  cpu time      2.4528: real time      2.4777
    ORTHCH:  cpu time      0.1369: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3966: real time      4.4401

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.9725556E-04  (-0.9421554E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704526 magnetization      -0.0002810

  free energy =  -0.182336781217E+04  energy without entropy=  -0.182336781217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7106: real time      1.7237
    FORCOR:  cpu time      1.1905: real time      1.1965
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781217 eV

  energy  without entropy=    -1823.36781217  energy(sigma->0) =    -1823.36781217
 
 d Force =-0.7137823E-06[-0.853E-06,-0.575E-06]  d Energy = 0.2202483E-05-0.292E-05
 d Force = 0.1429334E-04[ 0.136E-04, 0.150E-04]  d Ewald  = 0.1429342E-04-0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003022    0.001676
  FORCE total and by dimension    0.029029    0.002468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000055
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.963
    WAVPRE:  cpu time     12.5825: real time     13.0807
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135674.59 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6381: real time      0.6431
     LOOP+:  cpu time     46.9371: real time     47.7648


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1519
    SETDIJ:  cpu time      1.0168: real time      1.0218
     EDDAV:  cpu time      5.7098: real time      5.7565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      7.0270: real time      7.0813

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.2074884E-01  (-0.4873054E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714263 magnetization       0.0004170

  free energy =  -0.182334696607E+04  energy without entropy=  -0.182334696607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6544: real time      0.6599
  RMM-DIIS:  cpu time      3.2153: real time      3.2427
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3157: real time      5.3570

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.1615348E-01  (-0.1615661E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706354 magnetization      -0.0007128

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5526
  0.5526

  free energy =  -0.182336311956E+04  energy without entropy=  -0.182336311956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6383: real time      0.6437
  RMM-DIIS:  cpu time      3.5199: real time      3.5499
    ORTHCH:  cpu time      0.1383: real time      0.1395
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6054: real time      5.6490

 eigenvalue-minimisations  :  3549
 total energy-change (2. order) :-0.4136866E-02  (-0.3892251E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700886 magnetization      -0.0004551

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5576
  0.5576  0.5576

  free energy =  -0.182336725642E+04  energy without entropy=  -0.182336725642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6388: real time      0.6443
  RMM-DIIS:  cpu time      2.7282: real time      2.7515
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8110: real time      4.8479

 eigenvalue-minimisations  :  2673
 total energy-change (2. order) :-0.4537244E-03  (-0.4056257E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706865 magnetization      -0.0003488

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7100
  0.8053  0.8053  0.5194

  free energy =  -0.182336771015E+04  energy without entropy=  -0.182336771015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1696: real time      0.1708
    SETDIJ:  cpu time      1.0161: real time      1.0213
    EDDIAG:  cpu time      0.7443: real time      0.7500
  RMM-DIIS:  cpu time      2.4368: real time      2.4571
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5043: real time      4.5378

 eigenvalue-minimisations  :  2298
 total energy-change (2. order) :-0.9738962E-04  (-0.9295486E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706865 magnetization      -0.0003488

  free energy =  -0.182336780754E+04  energy without entropy=  -0.182336780754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7042: real time      1.7173
    FORCOR:  cpu time      1.1909: real time      1.1973
    FORHAR:  cpu time      0.0608: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780754 eV

  energy  without entropy=    -1823.36780754  energy(sigma->0) =    -1823.36780754
 
 d Force =-0.7224865E-06[-0.870E-06,-0.575E-06]  d Energy =-0.4634509E-05 0.391E-05
 d Force =-0.3786831E-04[-0.386E-04,-0.371E-04]  d Ewald  =-0.3786808E-04-0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003029    0.001664
  FORCE total and by dimension    0.028820    0.002529
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.969
    WAVPRE:  cpu time      0.4364: real time      0.5420
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135675.62 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6262: real time      0.6322
     LOOP+:  cpu time     32.7322: real time     33.0844


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1470
    SETDIJ:  cpu time      1.0152: real time      1.0204
     EDDAV:  cpu time      7.9552: real time      8.0610
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      9.2644: real time      9.3779

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.1113187E+00  (-0.1749182E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6591076 magnetization       0.0100944

  free energy =  -0.182325639147E+04  energy without entropy=  -0.182325639147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1718
    SETDIJ:  cpu time      1.0115: real time      1.0167
    EDDIAG:  cpu time      0.6473: real time      0.6528
  RMM-DIIS:  cpu time      3.3758: real time      3.4044
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4711: real time      5.5341

 eigenvalue-minimisations  :  3406
 total energy-change (2. order) :-0.9036548E-01  (-0.9037469E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6663020 magnetization       0.0038430

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4931
  0.4931

  free energy =  -0.182334675696E+04  energy without entropy=  -0.182334675696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.6403: real time      0.6457
  RMM-DIIS:  cpu time      3.5775: real time      3.6083
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6622: real time      5.7067

 eigenvalue-minimisations  :  3671
 total energy-change (2. order) :-0.1895507E-01  (-0.1721651E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693663 magnetization       0.0009030

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5998
  0.5998  0.5998

  free energy =  -0.182336571203E+04  energy without entropy=  -0.182336571203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0183: real time      1.0233
    EDDIAG:  cpu time      0.6439: real time      0.6495
  RMM-DIIS:  cpu time      3.1224: real time      3.1492
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2175: real time      5.2582

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.1737952E-02  (-0.1583658E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706272 magnetization       0.0002431

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.7195  0.7195  0.4760

  free energy =  -0.182336744998E+04  energy without entropy=  -0.182336744998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.6463: real time      0.6526
  RMM-DIIS:  cpu time      2.6939: real time      2.7168
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7852: real time      4.8225

 eigenvalue-minimisations  :  2639
 total energy-change (2. order) :-0.3165168E-03  (-0.3016174E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710856 magnetization       0.0000930

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7026
  0.8988  0.8988  0.5065  0.5065

  free energy =  -0.182336776649E+04  energy without entropy=  -0.182336776649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6356: real time      0.6414
  RMM-DIIS:  cpu time      2.3271: real time      2.3642
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2604: real time      4.3106

 eigenvalue-minimisations  :  2137
 total energy-change (2. order) :-0.4953161E-04  (-0.4451036E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710856 magnetization       0.0000930

  free energy =  -0.182336781603E+04  energy without entropy=  -0.182336781603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0500: real time      0.0503
    FORNL :  cpu time      1.7084: real time      1.7213
    FORCOR:  cpu time      1.1901: real time      1.1959
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781603 eV

  energy  without entropy=    -1823.36781603  energy(sigma->0) =    -1823.36781603
 
 d Force =-0.7523070E-06[-0.907E-06,-0.598E-06]  d Energy = 0.8487099E-05-0.924E-05
 d Force =-0.9055726E-04[-0.913E-04,-0.898E-04]  d Ewald  =-0.9055733E-04 0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2045: real time      1.2109


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003167    0.001664
  FORCE total and by dimension    0.028829    0.002641
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.973
    WAVPRE:  cpu time      0.4340: real time      0.5217
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135677.20 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6250: real time      0.6308
     LOOP+:  cpu time     40.1303: real time     40.6092


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1473
    SETDIJ:  cpu time      1.0171: real time      1.0221
     EDDAV:  cpu time      5.7371: real time      5.9061
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.0506: real time      7.2271

 eigenvalue-minimisations  :  3306
 total energy-change (2. order) : 0.2029570E-01  (-0.2919863E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6720464 magnetization       0.0000417

  free energy =  -0.182334747079E+04  energy without entropy=  -0.182334747079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6438: real time      0.6492
  RMM-DIIS:  cpu time      3.4434: real time      3.4724
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5343: real time      5.5769

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1538020E-01  (-0.1537837E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705045 magnetization       0.0005811

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5860
  0.5860

  free energy =  -0.182336285099E+04  energy without entropy=  -0.182336285099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1674: real time      0.1686
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      3.4839: real time      3.5150
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5871: real time      5.6319

 eigenvalue-minimisations  :  3565
 total energy-change (2. order) :-0.4508033E-02  (-0.4387461E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695352 magnetization       0.0003624

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5928
  0.5928  0.5928

  free energy =  -0.182336735902E+04  energy without entropy=  -0.182336735902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6356: real time      0.6414
  RMM-DIIS:  cpu time      2.7813: real time      2.8306
    ORTHCH:  cpu time      0.1582: real time      0.1622
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8827: real time      4.9490

 eigenvalue-minimisations  :  2757
 total energy-change (2. order) :-0.3832085E-03  (-0.3708535E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704893 magnetization       0.0002600

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  0.9323  0.9323  0.5863

  free energy =  -0.182336774223E+04  energy without entropy=  -0.182336774223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1509
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.6343: real time      0.6399
  RMM-DIIS:  cpu time      2.4551: real time      2.4763
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3888: real time      4.4230

 eigenvalue-minimisations  :  2396
 total energy-change (2. order) :-0.7343815E-04  (-0.7342652E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704893 magnetization       0.0002600

  free energy =  -0.182336781567E+04  energy without entropy=  -0.182336781567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1420
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7112: real time      1.7241
    FORCOR:  cpu time      1.1903: real time      1.1962
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781567 eV

  energy  without entropy=    -1823.36781567  energy(sigma->0) =    -1823.36781567
 
 d Force =-0.8100743E-06[-0.985E-06,-0.635E-06]  d Energy =-0.3556634E-06-0.454E-06
 d Force =-0.1436261E-03[-0.144E-03,-0.143E-03]  d Ewald  =-0.1436263E-03 0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003297    0.001663
  FORCE total and by dimension    0.028799    0.002823
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000053
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.961
    WAVPRE:  cpu time      0.4299: real time      0.4911
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135677.20 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6657: real time      0.6709
     LOOP+:  cpu time     32.9555: real time     33.4533


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1496
    SETDIJ:  cpu time      1.0145: real time      1.0195
     EDDAV:  cpu time      5.2419: real time      5.2849
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      6.5553: real time      6.6060

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) : 0.1336056E-01  (-0.1605359E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6736222 magnetization      -0.0008731

  free energy =  -0.182335438167E+04  energy without entropy=  -0.182335438167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1617
    SETDIJ:  cpu time      1.0335: real time      1.0386
    EDDIAG:  cpu time      0.6519: real time      0.6573
  RMM-DIIS:  cpu time      3.1839: real time      3.2118
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3149: real time      5.3565

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1039884E-01  (-0.1040520E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6716654 magnetization      -0.0007521

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.5747

  free energy =  -0.182336478051E+04  energy without entropy=  -0.182336478051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      3.3343: real time      3.3632
    ORTHCH:  cpu time      0.1419: real time      0.1430
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1458: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4211: real time      5.4638

 eigenvalue-minimisations  :  3367
 total energy-change (2. order) :-0.2710333E-02  (-0.2603262E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705907 magnetization      -0.0003152

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374  0.6374

  free energy =  -0.182336749084E+04  energy without entropy=  -0.182336749084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1492
    SETDIJ:  cpu time      1.0182: real time      1.0322
    EDDIAG:  cpu time      0.8579: real time      0.8692
  RMM-DIIS:  cpu time      2.6776: real time      2.7028
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9891: real time      5.0428

 eigenvalue-minimisations  :  2611
 total energy-change (2. order) :-0.2790516E-03  (-0.2613201E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710847 magnetization      -0.0001960

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  0.8956  0.8956  0.5941

  free energy =  -0.182336776989E+04  energy without entropy=  -0.182336776989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0115: real time      1.0167
    EDDIAG:  cpu time      0.6384: real time      0.6440
  RMM-DIIS:  cpu time      2.3612: real time      2.3816
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2968: real time      4.3302

 eigenvalue-minimisations  :  2189
 total energy-change (2. order) :-0.4883909E-04  (-0.4823617E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710847 magnetization      -0.0001960

  free energy =  -0.182336781873E+04  energy without entropy=  -0.182336781873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7079: real time      1.7210
    FORCOR:  cpu time      1.2112: real time      1.2176
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781873 eV

  energy  without entropy=    -1823.36781873  energy(sigma->0) =    -1823.36781873
 
 d Force =-0.8737130E-06[-0.103E-05,-0.720E-06]  d Energy = 0.3063222E-05-0.394E-05
 d Force =-0.1962112E-03[-0.197E-03,-0.195E-03]  d Ewald  =-0.1962106E-03-0.626E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003379    0.001669
  FORCE total and by dimension    0.028908    0.002963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367819  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.974
    WAVPRE:  cpu time      0.4373: real time      0.4927
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135677.42 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6259: real time      0.6311
     LOOP+:  cpu time     32.0736: real time     32.4101


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0147: real time      1.0198
     EDDAV:  cpu time      5.2595: real time      5.3012
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.5703: real time      6.6195

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.5727228E-02  (-0.5330955E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6728641 magnetization      -0.0006902

  free energy =  -0.182336204267E+04  energy without entropy=  -0.182336204267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6503: real time      0.6558
  RMM-DIIS:  cpu time      3.0588: real time      3.0859
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1575: real time      5.1984

 eigenvalue-minimisations  :  3131
 total energy-change (2. order) :-0.4290592E-02  (-0.4290893E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713547 magnetization      -0.0005271

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5484
  0.5484

  free energy =  -0.182336633326E+04  energy without entropy=  -0.182336633326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1806: real time      0.1857
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.6512: real time      0.6570
  RMM-DIIS:  cpu time      3.3667: real time      3.4061
    ORTHCH:  cpu time      0.1377: real time      0.1393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1434: real time      0.1443
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4961: real time      5.5538

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) :-0.1369690E-02  (-0.1352650E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702958 magnetization      -0.0001499

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5215
  0.5215  0.5215

  free energy =  -0.182336770295E+04  energy without entropy=  -0.182336770295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1516
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6472: real time      0.6529
  RMM-DIIS:  cpu time      2.4738: real time      2.4944
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4218: real time      4.4556

 eigenvalue-minimisations  :  2310
 total energy-change (2. order) :-0.9588605E-04  (-0.9425632E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702958 magnetization      -0.0001499

  free energy =  -0.182336779883E+04  energy without entropy=  -0.182336779883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1433
    FORLOC:  cpu time      0.0491: real time      0.0494
    FORNL :  cpu time      1.7073: real time      1.7207
    FORCOR:  cpu time      1.1916: real time      1.1976
    FORHAR:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779883 eV

  energy  without entropy=    -1823.36779883  energy(sigma->0) =    -1823.36779883
 
 d Force =-0.9010794E-06[-0.104E-05,-0.766E-06]  d Energy =-0.1989859E-04 0.190E-04
 d Force =-0.2451739E-03[-0.246E-03,-0.244E-03]  d Ewald  =-0.2451745E-03 0.517E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003482    0.001690
  FORCE total and by dimension    0.029274    0.003101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000051
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.977
    WAVPRE:  cpu time      0.4356: real time      0.4886
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135677.80 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6555: real time      0.6606
     LOOP+:  cpu time     27.1490: real time     27.4355


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0159: real time      1.0210
     EDDAV:  cpu time      7.3926: real time      7.4567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      8.7065: real time      8.7783

 eigenvalue-minimisations  :  4908
 total energy-change (2. order) : 0.5767016E-01  (-0.1280018E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6681529 magnetization       0.0001374

  free energy =  -0.182331003279E+04  energy without entropy=  -0.182331003279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0135: real time      1.0188
    EDDIAG:  cpu time      0.6499: real time      0.6560
  RMM-DIIS:  cpu time      3.2938: real time      3.3224
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1505
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3924: real time      5.4369

 eigenvalue-minimisations  :  3385
 total energy-change (2. order) :-0.4642071E-01  (-0.4642616E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6694654 magnetization      -0.0006086

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4837
  0.4837

  free energy =  -0.182335645350E+04  energy without entropy=  -0.182335645350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6347: real time      0.6401
  RMM-DIIS:  cpu time      3.5729: real time      3.6087
    ORTHCH:  cpu time      0.1503: real time      0.1513
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6656: real time      5.7150

 eigenvalue-minimisations  :  3658
 total energy-change (2. order) :-0.9887647E-02  (-0.9307648E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692238 magnetization      -0.0006076

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5315
  0.5315  0.5315

  free energy =  -0.182336634115E+04  energy without entropy=  -0.182336634115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6375: real time      0.6430
  RMM-DIIS:  cpu time      3.1660: real time      3.1927
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2494: real time      5.2900

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) :-0.1225530E-02  (-0.1162975E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699347 magnetization      -0.0004058

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5917
  0.6657  0.6657  0.4439

  free energy =  -0.182336756668E+04  energy without entropy=  -0.182336756668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6337: real time      0.6392
  RMM-DIIS:  cpu time      2.7100: real time      2.7338
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1467: real time      0.1480
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7900: real time      4.8279

 eigenvalue-minimisations  :  2611
 total energy-change (2. order) :-0.2046998E-03  (-0.1997399E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705657 magnetization      -0.0002449

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  0.9122  0.9122  0.4885  0.4885

  free energy =  -0.182336777138E+04  energy without entropy=  -0.182336777138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6397: real time      0.6451
  RMM-DIIS:  cpu time      2.3238: real time      2.3435
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.2616: real time      4.2940

 eigenvalue-minimisations  :  2153
 total energy-change (2. order) :-0.4551342E-04  (-0.4435004E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705657 magnetization      -0.0002449

  free energy =  -0.182336781689E+04  energy without entropy=  -0.182336781689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7106: real time      1.7235
    FORCOR:  cpu time      1.2263: real time      1.2325
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781689 eV

  energy  without entropy=    -1823.36781689  energy(sigma->0) =    -1823.36781689
 
 d Force =-0.9178517E-06[-0.106E-05,-0.772E-06]  d Energy = 0.1805423E-04-0.190E-04
 d Force =-0.2931174E-03[-0.294E-03,-0.292E-03]  d Ewald  =-0.2931173E-03-0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003553    0.001715
  FORCE total and by dimension    0.029702    0.003292
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.980
    WAVPRE:  cpu time      0.4357: real time      0.4976
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.17 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6292: real time      0.6342
     LOOP+:  cpu time     39.5816: real time     39.9662


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0158: real time      1.0208
     EDDAV:  cpu time      5.1639: real time      5.2059
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      6.4798: real time      6.5293

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.1781064E-01  (-0.1223271E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6726124 magnetization      -0.0003414

  free energy =  -0.182334996074E+04  energy without entropy=  -0.182334996074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1843: real time      0.1856
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6470: real time      0.6525
  RMM-DIIS:  cpu time      3.3220: real time      3.3525
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4547: real time      5.4989

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.1329361E-01  (-0.1329728E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710769 magnetization      -0.0006029

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5554
  0.5554

  free energy =  -0.182336325435E+04  energy without entropy=  -0.182336325435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      3.5187: real time      3.5491
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6023: real time      5.6465

 eigenvalue-minimisations  :  3555
 total energy-change (2. order) :-0.4164433E-02  (-0.4090743E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699362 magnetization      -0.0004456

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5404
  0.5404  0.5404

  free energy =  -0.182336741879E+04  energy without entropy=  -0.182336741879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.8396: real time      2.8636
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9212: real time      4.9588

 eigenvalue-minimisations  :  2703
 total energy-change (2. order) :-0.3239514E-03  (-0.3177685E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705437 magnetization      -0.0002554

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.7695  0.7695  0.5231

  free energy =  -0.182336774274E+04  energy without entropy=  -0.182336774274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1676
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6416: real time      0.6472
  RMM-DIIS:  cpu time      2.4216: real time      2.4423
    ORTHCH:  cpu time      0.1926: real time      0.1938
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4201: real time      4.4694

 eigenvalue-minimisations  :  2269
 total energy-change (2. order) :-0.7169478E-04  (-0.7226335E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705437 magnetization      -0.0002554

  free energy =  -0.182336781443E+04  energy without entropy=  -0.182336781443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1630: real time      0.1639
    FORLOC:  cpu time      0.0609: real time      0.0612
    FORNL :  cpu time      1.7311: real time      1.7457
    FORCOR:  cpu time      1.1906: real time      1.1967
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781443 eV

  energy  without entropy=    -1823.36781443  energy(sigma->0) =    -1823.36781443
 
 d Force =-0.9812190E-06[-0.116E-05,-0.799E-06]  d Energy =-0.2455083E-05 0.147E-05
 d Force =-0.3400202E-03[-0.341E-03,-0.339E-03]  d Ewald  =-0.3400203E-03 0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003659    0.001743
  FORCE total and by dimension    0.030183    0.003419
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.4403: real time      0.4983
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135678.42 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6344: real time      0.6396
     LOOP+:  cpu time     32.4196: real time     32.7422


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1486
    SETDIJ:  cpu time      1.0159: real time      1.0209
     EDDAV:  cpu time      5.2223: real time      5.2647
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5342: real time      6.5841

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.8835531E-02  (-0.2424583E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6725587 magnetization      -0.0002985

  free energy =  -0.182335890721E+04  energy without entropy=  -0.182335890721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1684: real time      0.1697
    SETDIJ:  cpu time      1.0466: real time      1.0527
    EDDIAG:  cpu time      0.6496: real time      0.6551
  RMM-DIIS:  cpu time      3.1520: real time      3.1790
    ORTHCH:  cpu time      0.1368: real time      0.1377
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3012: real time      5.3431

 eigenvalue-minimisations  :  3243
 total energy-change (2. order) :-0.6682743E-02  (-0.6683236E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713311 magnetization       0.0001517

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5746
  0.5746

  free energy =  -0.182336558995E+04  energy without entropy=  -0.182336558995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6417: real time      0.6474
  RMM-DIIS:  cpu time      3.3566: real time      3.3861
    ORTHCH:  cpu time      0.1683: real time      0.1695
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.1535: real time      0.1544
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4855: real time      5.5292

 eigenvalue-minimisations  :  3343
 total energy-change (2. order) :-0.2033901E-02  (-0.1950401E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706599 magnetization       0.0000380

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5722
  0.5722  0.5722

  free energy =  -0.182336762385E+04  energy without entropy=  -0.182336762385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1513: real time      0.1526
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6469: real time      0.6540
  RMM-DIIS:  cpu time      2.4896: real time      2.5116
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4398: real time      4.4762

 eigenvalue-minimisations  :  2367
 total energy-change (2. order) :-0.1579848E-03  (-0.1443846E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706599 magnetization       0.0000380

  free energy =  -0.182336778184E+04  energy without entropy=  -0.182336778184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1420
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      2.8897: real time      2.9135
    FORCOR:  cpu time      1.1934: real time      1.1996
    FORHAR:  cpu time      0.0626: real time      0.0628
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778184 eV

  energy  without entropy=    -1823.36778184  energy(sigma->0) =    -1823.36778184
 
 d Force =-0.1029326E-05[-0.116E-05,-0.897E-06]  d Energy =-0.3259676E-04 0.316E-04
 d Force =-0.3818764E-03[-0.383E-03,-0.381E-03]  d Ewald  =-0.3818763E-03-0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2096: real time      1.2167


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003725    0.001783
  FORCE total and by dimension    0.030878    0.003510
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367734 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
    WAVPRE:  cpu time      0.4368: real time      0.7092
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.80 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6253: real time      0.6303
     LOOP+:  cpu time     28.4239: real time     28.9329


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1491
    SETDIJ:  cpu time      1.0149: real time      1.0201
     EDDAV:  cpu time      6.8707: real time      6.9413
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.1852: real time      8.2637

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) : 0.4934814E-01  (-0.1380336E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689237 magnetization      -0.0018873

  free energy =  -0.182331827571E+04  energy without entropy=  -0.182331827571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1873: real time      0.1888
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6439: real time      0.6496
  RMM-DIIS:  cpu time      3.2623: real time      3.2902
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3914: real time      5.4335

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.4053740E-01  (-0.4054375E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6687990 magnetization       0.0001488

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4953
  0.4953

  free energy =  -0.182335881311E+04  energy without entropy=  -0.182335881311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6344: real time      0.6418
  RMM-DIIS:  cpu time      3.5341: real time      3.5655
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6158: real time      5.6625

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.7772416E-02  (-0.7189628E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6688164 magnetization       0.0005931

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5526
  0.5526  0.5526

  free energy =  -0.182336658553E+04  energy without entropy=  -0.182336658553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      2.9555: real time      2.9815
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.0361: real time      5.0758

 eigenvalue-minimisations  :  2959
 total energy-change (2. order) :-0.1044279E-02  (-0.9770016E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697731 magnetization       0.0004977

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.7038  0.7038  0.4632

  free energy =  -0.182336762981E+04  energy without entropy=  -0.182336762981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2193: real time      0.2250
    SETDIJ:  cpu time      1.0137: real time      1.0183
    EDDIAG:  cpu time      0.8941: real time      0.9082
  RMM-DIIS:  cpu time      2.5112: real time      2.5327
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.7759: real time      4.8230

 eigenvalue-minimisations  :  2383
 total energy-change (2. order) :-0.1547064E-03  (-0.1489076E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697731 magnetization       0.0004977

  free energy =  -0.182336778451E+04  energy without entropy=  -0.182336778451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1439
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7158: real time      1.7289
    FORCOR:  cpu time      1.1908: real time      1.1964
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778451 eV

  energy  without entropy=    -1823.36778451  energy(sigma->0) =    -1823.36778451
 
 d Force =-0.1055670E-05[-0.123E-05,-0.884E-06]  d Energy = 0.2677807E-05-0.373E-05
 d Force =-0.4215516E-03[-0.423E-03,-0.420E-03]  d Ewald  =-0.4215518E-03 0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2041: real time      1.2098


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003798    0.001830
  FORCE total and by dimension    0.031692    0.003780
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367738 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.4468: real time      0.5251
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135679.25 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6265: real time      0.6322
     LOOP+:  cpu time     34.4960: real time     34.8821


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1483
    SETDIJ:  cpu time      1.0146: real time      1.0192
     EDDAV:  cpu time      5.6330: real time      5.6807
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.9445: real time      6.9994

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) : 0.9024796E-02  (-0.1915342E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6718376 magnetization       0.0005983

  free energy =  -0.182335860501E+04  energy without entropy=  -0.182335860501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6534: real time      0.6588
  RMM-DIIS:  cpu time      3.2052: real time      3.2321
    ORTHCH:  cpu time      0.1380: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1484: real time      0.1494
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3087: real time      5.3496

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.6858817E-02  (-0.6856638E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710450 magnetization       0.0007705

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.182336546383E+04  energy without entropy=  -0.182336546383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.7109: real time      0.7165
  RMM-DIIS:  cpu time      3.4388: real time      3.4696
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5943: real time      5.6388

 eigenvalue-minimisations  :  3497
 total energy-change (2. order) :-0.2124840E-02  (-0.2074199E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706454 magnetization       0.0004320

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359  0.6359

  free energy =  -0.182336758867E+04  energy without entropy=  -0.182336758867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1469
    SETDIJ:  cpu time      1.0120: real time      1.0167
    EDDIAG:  cpu time      0.6417: real time      0.6474
  RMM-DIIS:  cpu time      2.6839: real time      2.7069
    ORTHCH:  cpu time      0.1378: real time      0.1391
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.6222: real time      4.6583

 eigenvalue-minimisations  :  2561
 total energy-change (2. order) :-0.1855432E-03  (-0.1787416E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706454 magnetization       0.0004320

  free energy =  -0.182336777421E+04  energy without entropy=  -0.182336777421E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7116: real time      1.7245
    FORCOR:  cpu time      1.1893: real time      1.1951
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777421 eV

  energy  without entropy=    -1823.36777421  energy(sigma->0) =    -1823.36777421
 
 d Force =-0.1088270E-05[-0.124E-05,-0.940E-06]  d Energy =-0.1030167E-04 0.921E-05
 d Force =-0.4573535E-03[-0.459E-03,-0.456E-03]  d Ewald  =-0.4573536E-03 0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2181: real time      1.2244


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003978    0.001869
  FORCE total and by dimension    0.032380    0.003963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367774  see above
  kinetic energy EKIN   =         0.000046
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367728 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time     12.5508: real time     13.0470
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135680.81 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6259: real time      0.6309
     LOOP+:  cpu time     40.0718: real time     40.7963


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1514: real time      0.1530
    SETDIJ:  cpu time      1.0163: real time      1.0211
     EDDAV:  cpu time      6.5970: real time      6.6514
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.9154: real time      7.9771

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) : 0.2668510E-01  (-0.8649983E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709718 magnetization      -0.0037954

  free energy =  -0.182334090357E+04  energy without entropy=  -0.182334090357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1728: real time      0.1743
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.7073: real time      0.7128
  RMM-DIIS:  cpu time      3.3420: real time      3.3702
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5246: real time      5.5664

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.2161612E-01  (-0.2161829E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710459 magnetization      -0.0014109

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5432
  0.5432

  free energy =  -0.182336251968E+04  energy without entropy=  -0.182336251968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1762
    SETDIJ:  cpu time      1.0115: real time      1.0166
    EDDIAG:  cpu time      0.6512: real time      0.6568
  RMM-DIIS:  cpu time      3.5065: real time      3.5381
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6061: real time      5.6757

 eigenvalue-minimisations  :  3581
 total energy-change (2. order) :-0.4622460E-02  (-0.4295221E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705262 magnetization       0.0000373

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5900
  0.5900  0.5900

  free energy =  -0.182336714214E+04  energy without entropy=  -0.182336714214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6406: real time      0.6459
  RMM-DIIS:  cpu time      3.0159: real time      3.0428
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1008: real time      5.1413

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.5777678E-03  (-0.5410427E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709405 magnetization       0.0000764

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6954
  0.7817  0.7817  0.5227

  free energy =  -0.182336771991E+04  energy without entropy=  -0.182336771991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0117: real time      1.0169
    EDDIAG:  cpu time      0.6391: real time      0.6446
  RMM-DIIS:  cpu time      2.4441: real time      2.4650
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3793: real time      4.4131

 eigenvalue-minimisations  :  2357
 total energy-change (2. order) :-0.8172612E-04  (-0.7974446E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709405 magnetization       0.0000764

  free energy =  -0.182336780163E+04  energy without entropy=  -0.182336780163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7064: real time      1.7197
    FORCOR:  cpu time      1.1889: real time      1.1962
    FORHAR:  cpu time      0.0688: real time      0.0691
    MIXING:  cpu time      0.0084: real time      0.0084
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780163 eV

  energy  without entropy=    -1823.36780163  energy(sigma->0) =    -1823.36780163
 
 d Force =-0.1088918E-05[-0.124E-05,-0.942E-06]  d Energy = 0.2742121E-04-0.285E-04
 d Force =-0.4881272E-03[-0.489E-03,-0.487E-03]  d Ewald  =-0.4881268E-03-0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.7091: real time      1.7185


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003984    0.001907
  FORCE total and by dimension    0.033039    0.003975
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.987
    WAVPRE:  cpu time      0.5048: real time      0.5635
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135682.71 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6256: real time      0.6306
     LOOP+:  cpu time     34.5816: real time     34.9337


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0141: real time      1.0193
     EDDAV:  cpu time      5.3368: real time      5.3794
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.6509: real time      6.7012

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.6583698E-02  (-0.1716021E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716953 magnetization      -0.0012252

  free energy =  -0.182336113621E+04  energy without entropy=  -0.182336113621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1521
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6490: real time      0.6547
  RMM-DIIS:  cpu time      3.1565: real time      3.1848
    ORTHCH:  cpu time      0.1429: real time      0.1441
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2603: real time      5.3026

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.5200974E-02  (-0.5201456E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708589 magnetization      -0.0008085

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  0.5853

  free energy =  -0.182336633718E+04  energy without entropy=  -0.182336633718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      3.3743: real time      3.4483
    ORTHCH:  cpu time      0.1461: real time      0.1472
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1649: real time      0.1659
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4887: real time      5.5766

 eigenvalue-minimisations  :  3321
 total energy-change (2. order) :-0.1340577E-02  (-0.1264214E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703679 magnetization      -0.0002955

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5861
  0.5861  0.5861

  free energy =  -0.182336767776E+04  energy without entropy=  -0.182336767776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6357: real time      0.6413
  RMM-DIIS:  cpu time      2.5256: real time      2.5466
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4598: real time      4.4937

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.1144131E-03  (-0.1011845E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703679 magnetization      -0.0002955

  free energy =  -0.182336779217E+04  energy without entropy=  -0.182336779217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7069: real time      1.7205
    FORCOR:  cpu time      1.1892: real time      1.1952
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779217 eV

  energy  without entropy=    -1823.36779217  energy(sigma->0) =    -1823.36779217
 
 d Force =-0.1082211E-05[-0.123E-05,-0.936E-06]  d Energy =-0.9460520E-05 0.838E-05
 d Force =-0.5134447E-03[-0.515E-03,-0.512E-03]  d Ewald  =-0.5134450E-03 0.357E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004120    0.001965
  FORCE total and by dimension    0.034041    0.004076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
    WAVPRE:  cpu time      0.4345: real time      0.4915
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135683.36 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6698: real time      0.6750
     LOOP+:  cpu time     27.3754: real time     27.7042


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1731: real time      0.1749
    SETDIJ:  cpu time      1.0158: real time      1.0208
     EDDAV:  cpu time      8.5319: real time      8.6030
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      9.8726: real time      9.9515

 eigenvalue-minimisations  :  5892
 total energy-change (2. order) : 0.3986881E+00  (-0.1875753E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6514347 magnetization       0.0183866

  free energy =  -0.182296898967E+04  energy without entropy=  -0.182296898967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1723: real time      0.1736
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6463: real time      0.6519
  RMM-DIIS:  cpu time      3.3260: real time      3.3558
    ORTHCH:  cpu time      0.1404: real time      0.1414
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4461: real time      5.4898

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.3170422E+00  (-0.3171121E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6615658 magnetization       0.0067164

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4777
  0.4777

  free energy =  -0.182328603188E+04  energy without entropy=  -0.182328603188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1776: real time      0.1822
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.6351: real time      0.6405
  RMM-DIIS:  cpu time      3.6020: real time      3.6602
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7153: real time      5.7900

 eigenvalue-minimisations  :  3685
 total energy-change (2. order) :-0.7265247E-01  (-0.6355946E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6652742 magnetization       0.0017890

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5780
  0.5780  0.5780

  free energy =  -0.182335868434E+04  energy without entropy=  -0.182335868434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0130: real time      1.0177
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      3.5591: real time      3.5904
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1438: real time      0.1446
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6378: real time      5.6824

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.7965541E-02  (-0.7329118E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6684747 magnetization       0.0006517

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  0.6856  0.6856  0.4503

  free energy =  -0.182336664988E+04  energy without entropy=  -0.182336664988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6353: real time      0.6409
  RMM-DIIS:  cpu time      3.1340: real time      3.1630
    ORTHCH:  cpu time      0.1401: real time      0.1412
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2186: real time      5.2609

 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.9435955E-03  (-0.8887253E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695990 magnetization       0.0002621

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.8345  0.8345  0.4742  0.4742

  free energy =  -0.182336759348E+04  energy without entropy=  -0.182336759348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6355: real time      0.6410
  RMM-DIIS:  cpu time      2.6411: real time      2.6632
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5742: real time      4.6088

 eigenvalue-minimisations  :  2581
 total energy-change (2. order) :-0.1760003E-03  (-0.1630352E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695990 magnetization       0.0002621

  free energy =  -0.182336776948E+04  energy without entropy=  -0.182336776948E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1549: real time      0.1566
    FORLOC:  cpu time      0.0682: real time      0.0685
    FORNL :  cpu time      1.7608: real time      1.7750
    FORCOR:  cpu time      1.1927: real time      1.1985
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776948 eV

  energy  without entropy=    -1823.36776948  energy(sigma->0) =    -1823.36776948
 
 d Force =-0.1070653E-05[-0.122E-05,-0.918E-06]  d Energy =-0.2269357E-04 0.216E-04
 d Force =-0.5341037E-03[-0.535E-03,-0.533E-03]  d Ewald  =-0.5341034E-03-0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2038: real time      1.2097


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004385    0.002020
  FORCE total and by dimension    0.034986    0.004366
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367769  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367727 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.4326: real time      0.5288
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135683.62 KBytes
  max/ min on nodes  :       7003.98       4276.17

    ORTHCH:  cpu time      0.6268: real time      0.6317
     LOOP+:  cpu time     42.0193: real time     42.4940


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1610: real time      0.1627
    SETDIJ:  cpu time      1.0157: real time      1.0203
     EDDAV:  cpu time      6.3696: real time      6.4221
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0041: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      7.7001: real time      7.7595

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.2968075E-01  (-0.1431090E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6690784 magnetization       0.0030325

  free energy =  -0.182333791273E+04  energy without entropy=  -0.182333791273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0142: real time      1.0187
    EDDIAG:  cpu time      0.6498: real time      0.6551
  RMM-DIIS:  cpu time      3.2776: real time      3.3060
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3752: real time      5.4168

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) :-0.2274556E-01  (-0.2272896E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696747 magnetization       0.0011840

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.182336065829E+04  energy without entropy=  -0.182336065829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0135: real time      1.0181
    EDDIAG:  cpu time      0.6367: real time      0.6423
  RMM-DIIS:  cpu time      3.6329: real time      3.6666
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7158: real time      5.7628

 eigenvalue-minimisations  :  3741
 total energy-change (2. order) :-0.6430322E-02  (-0.6105986E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698266 magnetization       0.0002622

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9080
  1.1755  0.6405

  free energy =  -0.182336708861E+04  energy without entropy=  -0.182336708861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0122: real time      1.0169
    EDDIAG:  cpu time      0.6390: real time      0.6442
  RMM-DIIS:  cpu time      3.0118: real time      3.0378
    ORTHCH:  cpu time      0.1367: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0958: real time      5.1350

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.5626417E-03  (-0.5161545E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718264 magnetization       0.0000197

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0886
  1.9556  0.6551  0.6551

  free energy =  -0.182336765125E+04  energy without entropy=  -0.182336765125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6415: real time      0.6472
  RMM-DIIS:  cpu time      2.6304: real time      2.6532
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5726: real time      4.6078

 eigenvalue-minimisations  :  2589
 total energy-change (2. order) :-0.1384137E-03  (-0.1307772E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718264 magnetization       0.0000197

  free energy =  -0.182336778967E+04  energy without entropy=  -0.182336778967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0501: real time      0.0502
    FORNL :  cpu time      1.7096: real time      1.7229
    FORCOR:  cpu time      1.1908: real time      1.1966
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778967 eV

  energy  without entropy=    -1823.36778967  energy(sigma->0) =    -1823.36778967
 
 d Force =-0.1070818E-05[-0.125E-05,-0.896E-06]  d Energy = 0.2018796E-04-0.213E-04
 d Force =-0.5481211E-03[-0.550E-03,-0.547E-03]  d Ewald  =-0.5481210E-03-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004474    0.002054
  FORCE total and by dimension    0.035573    0.004450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.961
    WAVPRE:  cpu time      0.4408: real time      0.4958
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135683.38 KBytes
  max/ min on nodes  :       7003.98       4276.17

    ORTHCH:  cpu time      0.6252: real time      0.6303
     LOOP+:  cpu time     33.9635: real time     34.2850


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0155: real time      1.0202
     EDDAV:  cpu time      6.3060: real time      6.3637
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      7.6170: real time      7.6821

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.3451603E-01  (-0.4393342E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6759817 magnetization      -0.0004627

  free energy =  -0.182333313523E+04  energy without entropy=  -0.182333313523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6466: real time      0.6521
  RMM-DIIS:  cpu time      3.2801: real time      3.3086
    ORTHCH:  cpu time      0.1395: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3749: real time      5.4167

 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.2722487E-01  (-0.2725490E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711577 magnetization       0.0007242

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.182336036009E+04  energy without entropy=  -0.182336036009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1772: real time      0.1785
    SETDIJ:  cpu time      1.0119: real time      1.0166
    EDDIAG:  cpu time      0.6367: real time      0.6421
  RMM-DIIS:  cpu time      3.5687: real time      3.5999
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1438: real time      0.1446
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6799: real time      5.7244

 eigenvalue-minimisations  :  3695
 total energy-change (2. order) :-0.6566523E-02  (-0.6325155E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6687528 magnetization       0.0006948

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8430
  1.0310  0.6549

  free energy =  -0.182336692662E+04  energy without entropy=  -0.182336692662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1470
    SETDIJ:  cpu time      1.0128: real time      1.0174
    EDDIAG:  cpu time      0.7913: real time      0.7973
  RMM-DIIS:  cpu time      3.0772: real time      3.1033
    ORTHCH:  cpu time      0.1365: real time      0.1374
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3128: real time      5.3527

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.7715258E-03  (-0.7570336E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707242 magnetization       0.0003683

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0431
  1.7877  0.6708  0.6708

  free energy =  -0.182336769814E+04  energy without entropy=  -0.182336769814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6499: real time      0.6553
  RMM-DIIS:  cpu time      2.6056: real time      2.6280
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5526: real time      4.5871

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) :-0.9970573E-04  (-0.1001682E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707242 magnetization       0.0003683

  free energy =  -0.182336779785E+04  energy without entropy=  -0.182336779785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110        0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7089: real time      1.7233
    FORCOR:  cpu time      1.1914: real time      1.1970
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779785 eV

  energy  without entropy=    -1823.36779785  energy(sigma->0) =    -1823.36779785
 
 d Force =-0.1056578E-05[-0.120E-05,-0.916E-06]  d Energy = 0.8180243E-05-0.924E-05
 d Force =-0.5556835E-03[-0.557E-03,-0.554E-03]  d Ewald  =-0.5556840E-03 0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2116: real time      1.2207


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004676    0.002079
  FORCE total and by dimension    0.036010    0.004656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.4324: real time      0.4969
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135683.21 KBytes
  max/ min on nodes  :       7003.98       4276.17

    ORTHCH:  cpu time      0.6270: real time      0.6319
     LOOP+:  cpu time     34.0148: real time     34.3883


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1505
    SETDIJ:  cpu time      1.0153: real time      1.0201
     EDDAV:  cpu time      5.1887: real time      5.2303
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1465: real time      0.1475
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5040: real time      6.5528

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.9702808E-02  (-0.3104426E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6720610 magnetization       0.0000498

  free energy =  -0.182335799533E+04  energy without entropy=  -0.182335799533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1523
    SETDIJ:  cpu time      1.0128: real time      1.0174
    EDDIAG:  cpu time      0.6476: real time      0.6537
  RMM-DIIS:  cpu time      3.2739: real time      3.3016
    ORTHCH:  cpu time      0.1382: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3715: real time      5.4135

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.7555183E-02  (-0.7555967E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709311 magnetization      -0.0002048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6226
  0.6226

  free energy =  -0.182336555052E+04  energy without entropy=  -0.182336555052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0121: real time      1.0168
    EDDIAG:  cpu time      0.6347: real time      0.6401
  RMM-DIIS:  cpu time      3.4607: real time      3.4903
    ORTHCH:  cpu time      0.1414: real time      0.1427
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5444: real time      5.5874

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.1998523E-02  (-0.1881671E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703239 magnetization      -0.0000390

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521  0.6521

  free energy =  -0.182336754904E+04  energy without entropy=  -0.182336754904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6420: real time      0.6474
  RMM-DIIS:  cpu time      2.6676: real time      2.6901
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7556: real time      4.7914

 eigenvalue-minimisations  :  2557
 total energy-change (2. order) :-0.2074588E-03  (-0.1853760E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710557 magnetization      -0.0000275

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9018
  1.2290  0.8504  0.6259

  free energy =  -0.182336775650E+04  energy without entropy=  -0.182336775650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1783: real time      0.1808
    SETDIJ:  cpu time      1.0126: real time      1.0173
    EDDIAG:  cpu time      0.6356: real time      0.6412
  RMM-DIIS:  cpu time      2.4040: real time      2.4241
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3686: real time      4.4026

 eigenvalue-minimisations  :  2203
 total energy-change (2. order) :-0.4808210E-04  (-0.4632094E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710557 magnetization      -0.0000275

  free energy =  -0.182336780458E+04  energy without entropy=  -0.182336780458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7762: real time      1.7958
    FORCOR:  cpu time      1.1957: real time      1.2012
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780458 eV

  energy  without entropy=    -1823.36780458  energy(sigma->0) =    -1823.36780458
 
 d Force =-0.9590670E-06[-0.105E-05,-0.865E-06]  d Energy = 0.6732793E-05-0.769E-05
 d Force =-0.5579619E-03[-0.559E-03,-0.557E-03]  d Ewald  =-0.5579614E-03-0.473E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2078: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004881    0.002099
  FORCE total and by dimension    0.036351    0.004863
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
    WAVPRE:  cpu time      0.4369: real time      0.4904
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135683.34 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6258: real time      0.6308
     LOOP+:  cpu time     32.1273: real time     32.4323


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1488
    SETDIJ:  cpu time      1.0144: real time      1.0192
     EDDAV:  cpu time      5.0368: real time      5.0784
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0245: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time      6.3696: real time      6.4185

 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.9313756E-02  (-0.1104785E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6725966 magnetization       0.0000405

  free energy =  -0.182335844274E+04  energy without entropy=  -0.182335844274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2002: real time      0.2016
    SETDIJ:  cpu time      1.0146: real time      1.0198
    EDDIAG:  cpu time      0.6439: real time      0.6493
  RMM-DIIS:  cpu time      4.1223: real time      4.1758
    ORTHCH:  cpu time      0.1733: real time      0.1775
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1536: real time      0.1547
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3116: real time      6.3825

 eigenvalue-minimisations  :  3238
 total energy-change (2. order) :-0.6983941E-02  (-0.6985517E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711992 magnetization       0.0003903

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5277
  0.5277

  free energy =  -0.182336542668E+04  energy without entropy=  -0.182336542668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1512
    SETDIJ:  cpu time      1.0189: real time      1.0270
    EDDIAG:  cpu time      0.7146: real time      0.7203
  RMM-DIIS:  cpu time      3.4229: real time      3.4534
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5931: real time      5.6405

 eigenvalue-minimisations  :  3479
 total energy-change (2. order) :-0.2206832E-02  (-0.2154954E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701618 magnetization       0.0001399

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5212
  0.5212  0.5212

  free energy =  -0.182336763352E+04  energy without entropy=  -0.182336763352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6439: real time      0.6505
  RMM-DIIS:  cpu time      2.5859: real time      2.6085
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5274: real time      4.5636

 eigenvalue-minimisations  :  2494
 total energy-change (2. order) :-0.1391365E-03  (-0.1335429E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701618 magnetization       0.0001399

  free energy =  -0.182336777265E+04  energy without entropy=  -0.182336777265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7046: real time      1.7185
    FORCOR:  cpu time      1.2269: real time      1.2653
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777265 eV

  energy  without entropy=    -1823.36777265  energy(sigma->0) =    -1823.36777265
 
 d Force =-0.8323383E-06[-0.945E-06,-0.719E-06]  d Energy =-0.3192842E-04 0.311E-04
 d Force =-0.5551289E-03[-0.557E-03,-0.554E-03]  d Ewald  =-0.5551294E-03 0.560E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005051    0.002138
  FORCE total and by dimension    0.037029    0.005029
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367773  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367734 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.017
    WAVPRE:  cpu time      0.4361: real time      0.4937
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135683.71 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6280: real time      0.6331
     LOOP+:  cpu time     28.3110: real time     28.6493


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1472
    SETDIJ:  cpu time      1.0156: real time      1.0203
     EDDAV:  cpu time      7.2020: real time      7.2628
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      8.5125: real time      8.5808

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1650144E+00  (-0.4308433E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6514444 magnetization      -0.0193863

  free energy =  -0.182320261917E+04  energy without entropy=  -0.182320261917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6516: real time      0.6570
  RMM-DIIS:  cpu time      3.3319: real time      3.3611
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4278: real time      5.4703

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.1325502E+00  (-0.1325705E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6649108 magnetization      -0.0066715

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4797
  0.4797

  free energy =  -0.182333516933E+04  energy without entropy=  -0.182333516933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1469
    SETDIJ:  cpu time      1.0124: real time      1.0171
    EDDIAG:  cpu time      0.6658: real time      0.6713
  RMM-DIIS:  cpu time      3.5901: real time      3.6236
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6995: real time      5.7466

 eigenvalue-minimisations  :  3703
 total energy-change (2. order) :-0.3014147E-01  (-0.2682271E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704111 magnetization      -0.0009320

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5959
  0.5959  0.5959

  free energy =  -0.182336531081E+04  energy without entropy=  -0.182336531081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1466
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      2.9417: real time      2.9670
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.0277: real time      5.0666

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.2044485E-02  (-0.1817872E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709839 magnetization      -0.0001709

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.7032  0.7032  0.4696

  free energy =  -0.182336735529E+04  energy without entropy=  -0.182336735529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1677: real time      0.1690
    SETDIJ:  cpu time      1.0123: real time      1.0169
    EDDIAG:  cpu time      0.6366: real time      0.6420
  RMM-DIIS:  cpu time      2.7274: real time      2.7550
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8282: real time      4.8690

 eigenvalue-minimisations  :  2649
 total energy-change (2. order) :-0.3823311E-03  (-0.3701912E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712448 magnetization      -0.0000595

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.8657  0.8657  0.4965  0.4965

  free energy =  -0.182336773762E+04  energy without entropy=  -0.182336773762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1670: real time      0.1718
    SETDIJ:  cpu time      1.0119: real time      1.0179
    EDDIAG:  cpu time      0.6391: real time      0.6454
  RMM-DIIS:  cpu time      2.3455: real time      2.3689
    ORTHCH:  cpu time      0.1397: real time      0.1409
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3039: real time      4.3455

 eigenvalue-minimisations  :  2212
 total energy-change (2. order) :-0.5881175E-04  (-0.5427907E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712448 magnetization      -0.0000595

  free energy =  -0.182336779643E+04  energy without entropy=  -0.182336779643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1416: real time      0.1426
    FORLOC:  cpu time      0.0491: real time      0.0494
    FORNL :  cpu time      1.7080: real time      1.7237
    FORCOR:  cpu time      1.1826: real time      1.1959
    FORHAR:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779643 eV

  energy  without entropy=    -1823.36779643  energy(sigma->0) =    -1823.36779643
 
 d Force =-0.7061568E-06[-0.819E-06,-0.593E-06]  d Energy = 0.2378025E-04-0.245E-04
 d Force =-0.5485196E-03[-0.550E-03,-0.547E-03]  d Ewald  =-0.5485198E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005222    0.002141
  FORCE total and by dimension    0.037083    0.005213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.970
    WAVPRE:  cpu time      0.4341: real time      0.4940
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135684.59 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6255: real time      0.6313
     LOOP+:  cpu time     39.2622: real time     39.6510


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1506
    SETDIJ:  cpu time      1.0158: real time      1.0207
     EDDAV:  cpu time      5.2940: real time      5.3367
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1503: real time      0.1513
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.6139: real time      6.6640

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.7275979E-02  (-0.1623221E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6732411 magnetization       0.0001661

  free energy =  -0.182336046164E+04  energy without entropy=  -0.182336046164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0117: real time      1.0180
    EDDIAG:  cpu time      0.6470: real time      0.6525
  RMM-DIIS:  cpu time      3.2081: real time      3.2351
    ORTHCH:  cpu time      0.1412: real time      0.1425
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3031: real time      5.3452

 eigenvalue-minimisations  :  3274
 total energy-change (2. order) :-0.5467496E-02  (-0.5463162E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6716116 magnetization       0.0006419

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.6651

  free energy =  -0.182336592914E+04  energy without entropy=  -0.182336592914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6377: real time      0.6434
  RMM-DIIS:  cpu time      3.4376: real time      3.4694
    ORTHCH:  cpu time      0.3130: real time      0.3168
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      0.1998: real time      0.2014
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7580: real time      5.8071

 eigenvalue-minimisations  :  3478
 total energy-change (2. order) :-0.1707960E-02  (-0.1639476E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708848 magnetization       0.0003202

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9871
  1.3396  0.6345

  free energy =  -0.182336763710E+04  energy without entropy=  -0.182336763710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      2.5729: real time      2.5951
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5103: real time      4.5451

 eigenvalue-minimisations  :  2553
 total energy-change (2. order) :-0.1373346E-03  (-0.1243522E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708848 magnetization       0.0003202

  free energy =  -0.182336777443E+04  energy without entropy=  -0.182336777443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0540: real time      0.0543
    FORNL :  cpu time      1.7023: real time      1.7153
    FORCOR:  cpu time      1.1896: real time      1.1956
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777443 eV

  energy  without entropy=    -1823.36777443  energy(sigma->0) =    -1823.36777443
 
 d Force =-0.6349302E-06[-0.797E-06,-0.473E-06]  d Energy =-0.2199952E-04 0.214E-04
 d Force =-0.5373591E-03[-0.539E-03,-0.536E-03]  d Ewald  =-0.5373586E-03-0.502E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005377    0.002130
  FORCE total and by dimension    0.036897    0.005374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367774  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.953
    WAVPRE:  cpu time      0.4464: real time      0.5092
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135684.96 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6263: real time      0.6322
     LOOP+:  cpu time     27.6670: real time     27.9600


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1481
    SETDIJ:  cpu time      1.0174: real time      1.0225
     EDDAV:  cpu time      4.9891: real time      5.0346
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3018: real time      6.3551

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) : 0.6065438E-02  (-0.1622869E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6737568 magnetization      -0.0008003

  free energy =  -0.182336157166E+04  energy without entropy=  -0.182336157166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6831: real time      0.6887
  RMM-DIIS:  cpu time      3.2164: real time      3.2443
    ORTHCH:  cpu time      0.1419: real time      0.1432
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3513: real time      5.3933

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) :-0.4723476E-02  (-0.4728215E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716383 magnetization      -0.0006266

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6564
  0.6564

  free energy =  -0.182336629514E+04  energy without entropy=  -0.182336629514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      3.4854: real time      3.5165
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5705: real time      5.6155

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) :-0.1363629E-02  (-0.1305011E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704543 magnetization      -0.0000528

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9743
  1.3117  0.6370

  free energy =  -0.182336765877E+04  energy without entropy=  -0.182336765877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1728: real time      0.1741
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6346: real time      0.6401
  RMM-DIIS:  cpu time      2.7141: real time      2.7820
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.6719: real time      4.7529

 eigenvalue-minimisations  :  2627
 total energy-change (2. order) :-0.1222098E-03  (-0.1145550E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704543 magnetization      -0.0000528

  free energy =  -0.182336778098E+04  energy without entropy=  -0.182336778098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1463
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7111: real time      1.7241
    FORCOR:  cpu time      1.1911: real time      1.1970
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778098 eV

  energy  without entropy=    -1823.36778098  energy(sigma->0) =    -1823.36778098
 
 d Force =-0.6168655E-06[-0.771E-06,-0.463E-06]  d Energy = 0.6542235E-05-0.716E-05
 d Force =-0.5188188E-03[-0.520E-03,-0.517E-03]  d Ewald  =-0.5188187E-03-0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005566    0.002125
  FORCE total and by dimension    0.036801    0.005550
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367781  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.972
    WAVPRE:  cpu time     14.7008: real time     15.3053
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135685.75 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6267: real time      0.6318
     LOOP+:  cpu time     41.6387: real time     42.5114


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1479
    SETDIJ:  cpu time      1.0250: real time      1.0300
     EDDAV:  cpu time      5.0525: real time      5.1006
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.3748: real time      6.4304

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.3808298E-02  (-0.1421835E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6723713 magnetization      -0.0002935

  free energy =  -0.182336385047E+04  energy without entropy=  -0.182336385047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      0.9941: real time      1.0198
    EDDIAG:  cpu time      0.6452: real time      0.6507
  RMM-DIIS:  cpu time      3.1230: real time      3.1500
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1970: real time      5.2583

 eigenvalue-minimisations  :  3227
 total energy-change (2. order) :-0.3004659E-02  (-0.3005738E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713299 magnetization      -0.0000712

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185

  free energy =  -0.182336685513E+04  energy without entropy=  -0.182336685513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6362: real time      0.6419
  RMM-DIIS:  cpu time      3.3795: real time      3.4094
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4604: real time      5.5041

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.8519605E-03  (-0.8176729E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707063 magnetization      -0.0000342

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6041  0.6041

  free energy =  -0.182336770709E+04  energy without entropy=  -0.182336770709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6357: real time      0.6414
  RMM-DIIS:  cpu time      2.4632: real time      2.4854
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3980: real time      4.4331

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) :-0.8438080E-04  (-0.7811901E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707063 magnetization      -0.0000342

  free energy =  -0.182336779147E+04  energy without entropy=  -0.182336779147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1432
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7038: real time      1.7169
    FORCOR:  cpu time      1.2045: real time      1.2105
    FORHAR:  cpu time      0.0885: real time      0.0889
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779147 eV

  energy  without entropy=    -1823.36779147  energy(sigma->0) =    -1823.36779147
 
 d Force =-0.5356075E-06[-0.629E-06,-0.442E-06]  d Energy = 0.1049280E-04-0.110E-04
 d Force =-0.4945423E-03[-0.496E-03,-0.493E-03]  d Ewald  =-0.4945427E-03 0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2447: real time      1.2514


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005696    0.002113
  FORCE total and by dimension    0.036603    0.005690
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.963
    WAVPRE:  cpu time      0.4330: real time      0.5116
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135686.44 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6270: real time      0.6328
     LOOP+:  cpu time     26.9791: real time     27.2961


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1504
    SETDIJ:  cpu time      1.0145: real time      1.0195
     EDDAV:  cpu time      5.0701: real time      5.1123
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      6.3843: real time      6.4342

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.9252774E-02  (-0.1757293E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6725099 magnetization       0.0001487

  free energy =  -0.182335845431E+04  energy without entropy=  -0.182335845431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1516
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6541: real time      0.6598
  RMM-DIIS:  cpu time      3.2437: real time      3.2767
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3471: real time      5.3938

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.6848384E-02  (-0.6849528E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713523 magnetization      -0.0000594

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5450
  0.5450

  free energy =  -0.182336530270E+04  energy without entropy=  -0.182336530270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1803: real time      0.1816
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6341: real time      0.6394
  RMM-DIIS:  cpu time      3.4379: real time      3.4686
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5509: real time      5.5952

 eigenvalue-minimisations  :  3527
 total energy-change (2. order) :-0.2276460E-02  (-0.2231216E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702249 magnetization      -0.0000265

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5479
  0.5479  0.5479

  free energy =  -0.182336757916E+04  energy without entropy=  -0.182336757916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1579: real time      0.1623
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      2.6816: real time      2.7047
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6297: real time      4.6689

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.1832698E-03  (-0.1767601E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702249 magnetization      -0.0000265

  free energy =  -0.182336776243E+04  energy without entropy=  -0.182336776243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7100: real time      1.7235
    FORCOR:  cpu time      1.1895: real time      1.1955
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776243 eV

  energy  without entropy=    -1823.36776243  energy(sigma->0) =    -1823.36776243
 
 d Force =-0.4580261E-06[-0.606E-06,-0.310E-06]  d Energy =-0.2904010E-04 0.286E-04
 d Force =-0.4666459E-03[-0.468E-03,-0.465E-03]  d Ewald  =-0.4666456E-03-0.386E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2115


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005901    0.002115
  FORCE total and by dimension    0.036638    0.005898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367762  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367727 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.4339: real time      0.4959
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.69 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.7381: real time      0.7439
     LOOP+:  cpu time     27.4944: real time     27.7734


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1695: real time      0.1712
    SETDIJ:  cpu time      1.0161: real time      1.0213
     EDDAV:  cpu time      5.1092: real time      5.1523
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.4440: real time      6.4948

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.2610812E-02  (-0.9410535E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6721158 magnetization      -0.0000267

  free energy =  -0.182336496835E+04  energy without entropy=  -0.182336496835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1504
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6474: real time      0.6529
  RMM-DIIS:  cpu time      3.1750: real time      3.2029
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2758: real time      5.3175

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2049939E-02  (-0.2049719E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715547 magnetization      -0.0000286

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001

  free energy =  -0.182336701829E+04  energy without entropy=  -0.182336701829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2249: real time      0.2297
    SETDIJ:  cpu time      0.9964: real time      1.0385
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      3.3365: real time      3.3667
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4869: real time      5.5715

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.7203921E-03  (-0.7006880E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710169 magnetization       0.0000080

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  0.5726  0.5726

  free energy =  -0.182336773868E+04  energy without entropy=  -0.182336773868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.4203: real time      2.4416
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3571: real time      4.3910

 eigenvalue-minimisations  :  2325
 total energy-change (2. order) :-0.5930660E-04  (-0.5607623E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710169 magnetization       0.0000080

  free energy =  -0.182336779798E+04  energy without entropy=  -0.182336779798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1445
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7640: real time      1.7776
    FORCOR:  cpu time      1.1906: real time      1.1968
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779798 eV

  energy  without entropy=    -1823.36779798  energy(sigma->0) =    -1823.36779798
 
 d Force =-0.4300232E-06[-0.576E-06,-0.284E-06]  d Energy = 0.3555587E-04-0.360E-04
 d Force =-0.4332579E-03[-0.435E-03,-0.432E-03]  d Ewald  =-0.4332579E-03 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2036: real time      1.2102


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006104    0.002091
  FORCE total and by dimension    0.036215    0.006090
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.953
    WAVPRE:  cpu time      0.4270: real time      0.5076
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135686.62 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6242: real time      0.6295
     LOOP+:  cpu time     27.0807: real time     27.4520


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1494
    SETDIJ:  cpu time      1.0140: real time      1.0191
     EDDAV:  cpu time      8.7479: real time      8.8232
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.0610: real time     10.1440

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) : 0.2722396E+00  (-0.1040487E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6556531 magnetization       0.0153673

  free energy =  -0.182309549911E+04  energy without entropy=  -0.182309549911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6440: real time      0.6497
  RMM-DIIS:  cpu time      3.3470: real time      3.3761
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1481: real time      0.1530
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4395: real time      5.4866

 eigenvalue-minimisations  :  3422
 total energy-change (2. order) :-0.2125076E+00  (-0.2125530E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6642288 magnetization       0.0064219

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5013
  0.5013

  free energy =  -0.182330800666E+04  energy without entropy=  -0.182330800666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1495
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6385: real time      0.6439
  RMM-DIIS:  cpu time      3.6403: real time      3.6722
    ORTHCH:  cpu time      0.1424: real time      0.1436
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7305: real time      5.7761

 eigenvalue-minimisations  :  3727
 total energy-change (2. order) :-0.5569167E-01  (-0.5111326E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6682855 magnetization       0.0019790

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5800
  0.5800  0.5800

  free energy =  -0.182336369833E+04  energy without entropy=  -0.182336369833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1665: real time      0.1678
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6397: real time      0.6454
  RMM-DIIS:  cpu time      3.3986: real time      3.4287
    ORTHCH:  cpu time      0.1449: real time      0.1460
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5111: real time      5.5553

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.3347385E-02  (-0.2969467E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695134 magnetization       0.0009586

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6287
  0.7067  0.7067  0.4728

  free energy =  -0.182336704572E+04  energy without entropy=  -0.182336704572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1624: real time      0.1664
    SETDIJ:  cpu time      1.0129: real time      1.0173
    EDDIAG:  cpu time      0.6387: real time      0.6441
  RMM-DIIS:  cpu time      3.0618: real time      3.0883
    ORTHCH:  cpu time      0.1368: real time      0.1399
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2189: real time      0.2200
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.2353: real time      5.2801

 eigenvalue-minimisations  :  3058
 total energy-change (2. order) :-0.6606494E-03  (-0.6356669E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703908 magnetization       0.0004401

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.8370  0.8370  0.4888  0.4888

  free energy =  -0.182336770637E+04  energy without entropy=  -0.182336770637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1511
    SETDIJ:  cpu time      1.0207: real time      1.0254
    EDDIAG:  cpu time      0.6354: real time      0.6408
  RMM-DIIS:  cpu time      2.4639: real time      2.4855
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4076: real time      4.4417

 eigenvalue-minimisations  :  2331
 total energy-change (2. order) :-0.7752559E-04  (-0.7092502E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703908 magnetization       0.0004401

  free energy =  -0.182336778389E+04  energy without entropy=  -0.182336778389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1429
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7081: real time      1.7223
    FORCOR:  cpu time      1.1894: real time      1.1957
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778389 eV

  energy  without entropy=    -1823.36778389  energy(sigma->0) =    -1823.36778389
 
 d Force =-0.4131127E-06[-0.557E-06,-0.270E-06]  d Energy =-0.1409285E-04 0.137E-04
 d Force =-0.3963405E-03[-0.398E-03,-0.395E-03]  d Ewald  =-0.3963408E-03 0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2121


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006212    0.002084
  FORCE total and by dimension    0.036093    0.006208
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.962
    WAVPRE:  cpu time      0.4348: real time      0.4933
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135687.48 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6261: real time      0.6311
     LOOP+:  cpu time     41.8549: real time     42.2506


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1489
    SETDIJ:  cpu time      1.0152: real time      1.0197
     EDDAV:  cpu time      5.2562: real time      5.3027
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1466: real time      0.1484
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      6.5696: real time      6.6240

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.9534270E-02  (-0.1719270E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715772 magnetization       0.0003435

  free energy =  -0.182335817210E+04  energy without entropy=  -0.182335817210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0137: real time      1.0183
    EDDIAG:  cpu time      0.6451: real time      0.6506
  RMM-DIIS:  cpu time      3.1978: real time      3.2283
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2898: real time      5.3335

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.7236977E-02  (-0.7227827E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707530 magnetization       0.0002628

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  0.6763

  free energy =  -0.182336540907E+04  energy without entropy=  -0.182336540907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0271: real time      1.0318
    EDDIAG:  cpu time      0.6578: real time      0.6634
  RMM-DIIS:  cpu time      3.5506: real time      3.5824
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1435: real time      0.1443
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6656: real time      5.7108

 eigenvalue-minimisations  :  3619
 total energy-change (2. order) :-0.2193654E-02  (-0.2114373E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701739 magnetization       0.0000009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9294
  1.2132  0.6455

  free energy =  -0.182336760273E+04  energy without entropy=  -0.182336760273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0128: real time      1.0175
    EDDIAG:  cpu time      0.6374: real time      0.6429
  RMM-DIIS:  cpu time      2.7770: real time      2.8004
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.7128: real time      4.7487

 eigenvalue-minimisations  :  2717
 total energy-change (2. order) :-0.1630205E-03  (-0.1518062E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701739 magnetization       0.0000009

  free energy =  -0.182336776575E+04  energy without entropy=  -0.182336776575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7070: real time      1.7201
    FORCOR:  cpu time      1.2027: real time      1.2084
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776575 eV

  energy  without entropy=    -1823.36776575  energy(sigma->0) =    -1823.36776575
 
 d Force =-0.4222110E-06[-0.594E-06,-0.250E-06]  d Energy =-0.1814374E-04 0.177E-04
 d Force =-0.3556946E-03[-0.357E-03,-0.354E-03]  d Ewald  =-0.3556937E-03-0.895E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006399    0.002058
  FORCE total and by dimension    0.035650    0.006385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367766  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367731 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.943
    WAVPRE:  cpu time      0.4330: real time      0.5043
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135687.41 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6251: real time      0.6300
     LOOP+:  cpu time     27.7182: real time     28.0306


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1494
    SETDIJ:  cpu time      1.0159: real time      1.0207
     EDDAV:  cpu time      5.5518: real time      5.6005
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.8687: real time      6.9250

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) : 0.1642485E-01  (-0.2414776E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6750953 magnetization       0.0000776

  free energy =  -0.182335117787E+04  energy without entropy=  -0.182335117787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.6493: real time      0.6547
  RMM-DIIS:  cpu time      3.2233: real time      3.2516
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1478: real time      0.1489
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3207: real time      5.3624

 eigenvalue-minimisations  :  3322
 total energy-change (2. order) :-0.1298260E-01  (-0.1298908E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721179 magnetization       0.0008694

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.182336416048E+04  energy without entropy=  -0.182336416048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1694: real time      0.1707
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6370: real time      0.6424
  RMM-DIIS:  cpu time      3.5148: real time      3.5459
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6198: real time      5.6641

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.3222025E-02  (-0.3090654E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705217 magnetization       0.0005288

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  0.9436  0.6709

  free energy =  -0.182336738250E+04  energy without entropy=  -0.182336738250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1545: real time      0.1595
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      1.8634: real time      1.8760
  RMM-DIIS:  cpu time      2.9104: real time      2.9384
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.2264: real time      6.2790

 eigenvalue-minimisations  :  2807
 total energy-change (2. order) :-0.3627803E-03  (-0.3488745E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712304 magnetization       0.0002193

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0147
  1.6890  0.7059  0.6492

  free energy =  -0.182336774528E+04  energy without entropy=  -0.182336774528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0134: real time      1.0179
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      2.4155: real time      2.4377
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3542: real time      4.3887

 eigenvalue-minimisations  :  2310
 total energy-change (2. order) :-0.5307344E-04  (-0.5326051E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712304 magnetization       0.0002193

  free energy =  -0.182336779835E+04  energy without entropy=  -0.182336779835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7034: real time      1.7165
    FORCOR:  cpu time      1.1913: real time      1.1970
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779835 eV

  energy  without entropy=    -1823.36779835  energy(sigma->0) =    -1823.36779835
 
 d Force =-0.5017558E-06[-0.704E-06,-0.300E-06]  d Energy = 0.3260601E-04-0.331E-04
 d Force =-0.3112752E-03[-0.313E-03,-0.310E-03]  d Ewald  =-0.3112759E-03 0.749E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006578    0.002044
  FORCE total and by dimension    0.035410    0.006575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367798  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.935 BETA=-0.946
    WAVPRE:  cpu time      0.4312: real time      0.4997
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135687.77 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6273: real time      0.6324
     LOOP+:  cpu time     33.8572: real time     34.2529


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2805
    SETDIJ:  cpu time      1.0203: real time      1.0250
     EDDAV:  cpu time      8.0643: real time      8.1309
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      9.5140: real time      9.5896

 eigenvalue-minimisations  :  5640
 total energy-change (2. order) : 0.7116778E-01  (-0.2590299E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708900 magnetization      -0.0009196

  free energy =  -0.182329657750E+04  energy without entropy=  -0.182329657750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1497
    SETDIJ:  cpu time      1.0140: real time      1.0186
    EDDIAG:  cpu time      0.6860: real time      0.6918
  RMM-DIIS:  cpu time      3.2330: real time      3.2605
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1471: real time      0.1497
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3698: real time      5.4124

 eigenvalue-minimisations  :  3307
 total energy-change (2. order) :-0.5811122E-01  (-0.5812228E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689153 magnetization      -0.0012621

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4890
  0.4890

  free energy =  -0.182335468873E+04  energy without entropy=  -0.182335468873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1462
    SETDIJ:  cpu time      1.0140: real time      1.0186
    EDDIAG:  cpu time      0.6345: real time      0.6400
  RMM-DIIS:  cpu time      3.5142: real time      3.5487
    ORTHCH:  cpu time      0.1358: real time      0.1368
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5928: real time      5.6404

 eigenvalue-minimisations  :  3497
 total energy-change (2. order) :-0.1117732E-01  (-0.1058031E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6679196 magnetization      -0.0011103

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5368
  0.5368  0.5368

  free energy =  -0.182336586604E+04  energy without entropy=  -0.182336586604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1478
    SETDIJ:  cpu time      1.0138: real time      1.0186
    EDDIAG:  cpu time      0.6363: real time      0.6420
  RMM-DIIS:  cpu time      3.1501: real time      3.1773
    ORTHCH:  cpu time      0.1420: real time      0.1434
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2363: real time      5.2776

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1709032E-02  (-0.1667912E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6685799 magnetization      -0.0006104

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.6623  0.6623  0.4413

  free energy =  -0.182336757508E+04  energy without entropy=  -0.182336757508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.6342: real time      0.6396
  RMM-DIIS:  cpu time      2.7014: real time      2.7267
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6331: real time      4.6709

 eigenvalue-minimisations  :  2565
 total energy-change (2. order) :-0.1957458E-03  (-0.1951215E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6685799 magnetization      -0.0006104

  free energy =  -0.182336777082E+04  energy without entropy=  -0.182336777082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.001  -0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0491: real time      0.0497
    FORNL :  cpu time      1.7028: real time      1.7162
    FORCOR:  cpu time      1.1908: real time      1.1965
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777082 eV

  energy  without entropy=    -1823.36777082  energy(sigma->0) =    -1823.36777082
 
 d Force =-0.5360249E-06[-0.660E-06,-0.412E-06]  d Energy =-0.2753203E-04 0.270E-04
 d Force =-0.2623228E-03[-0.264E-03,-0.261E-03]  d Ewald  =-0.2623228E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006758    0.002029
  FORCE total and by dimension    0.035148    0.006752
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367771  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.969
    WAVPRE:  cpu time      0.4389: real time      0.4923
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135687.69 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6261: real time      0.6312
     LOOP+:  cpu time     35.8181: real time     36.1642


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1477
    SETDIJ:  cpu time      1.0156: real time      1.0203
     EDDAV:  cpu time      5.3300: real time      5.3729
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6402: real time      6.6903

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.2492821E-01  (-0.3700273E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6725453 magnetization       0.0007318

  free energy =  -0.182334264686E+04  energy without entropy=  -0.182334264686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1761: real time      0.1774
    SETDIJ:  cpu time      1.0131: real time      1.0178
    EDDIAG:  cpu time      0.6479: real time      0.6535
  RMM-DIIS:  cpu time      3.2666: real time      3.2940
    ORTHCH:  cpu time      0.1396: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1723: real time      0.1735
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4192: real time      5.4603

 eigenvalue-minimisations  :  3297
 total energy-change (2. order) :-0.1866884E-01  (-0.1866781E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706056 magnetization       0.0006379

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5585
  0.5585

  free energy =  -0.182336131570E+04  energy without entropy=  -0.182336131570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1579: real time      0.1630
    SETDIJ:  cpu time      1.0126: real time      1.0173
    EDDIAG:  cpu time      0.6347: real time      0.6402
  RMM-DIIS:  cpu time      3.5584: real time      3.5892
    ORTHCH:  cpu time      0.1389: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6500: real time      5.6983

 eigenvalue-minimisations  :  3642
 total energy-change (2. order) :-0.5897910E-02  (-0.5790833E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691723 magnetization       0.0001693

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5552
  0.5552  0.5552

  free energy =  -0.182336721361E+04  energy without entropy=  -0.182336721361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0124: real time      1.0177
    EDDIAG:  cpu time      0.6382: real time      0.6439
  RMM-DIIS:  cpu time      2.9425: real time      2.9673
    ORTHCH:  cpu time      0.1367: real time      0.1379
       DOS:  cpu time      0.0006: real time      0.0143
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.0239: real time      5.0768

 eigenvalue-minimisations  :  2929
 total energy-change (2. order) :-0.4650112E-03  (-0.4549049E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700149 magnetization       0.0001034

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  0.8561  0.8561  0.5399

  free energy =  -0.182336767862E+04  energy without entropy=  -0.182336767862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0092: real time      1.0179
    EDDIAG:  cpu time      0.8058: real time      0.8119
  RMM-DIIS:  cpu time      2.5853: real time      2.6073
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6851: real time      4.7241

 eigenvalue-minimisations  :  2514
 total energy-change (2. order) :-0.1076619E-03  (-0.1089722E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700149 magnetization       0.0001034

  free energy =  -0.182336778628E+04  energy without entropy=  -0.182336778628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7022: real time      1.7165
    FORCOR:  cpu time      1.1908: real time      1.1969
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778628 eV

  energy  without entropy=    -1823.36778628  energy(sigma->0) =    -1823.36778628
 
 d Force =-0.5381364E-06[-0.707E-06,-0.369E-06]  d Energy = 0.1546315E-04-0.160E-04
 d Force =-0.2117003E-03[-0.213E-03,-0.210E-03]  d Ewald  =-0.2117005E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006865    0.002019
  FORCE total and by dimension    0.034977    0.006861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367786  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.945
    WAVPRE:  cpu time      0.4358: real time      0.4942
    FEWALD:  cpu time      0.0066: real time      0.0067

 real space projection operators:
  total allocation   :     135686.80 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6260: real time      0.6310
     LOOP+:  cpu time     32.8824: real time     33.2234


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0157: real time      1.0209
     EDDAV:  cpu time      5.7378: real time      5.7849
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.0518: real time      7.1065

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) : 0.2777780E-01  (-0.4377459E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6743122 magnetization       0.0004084

  free energy =  -0.182333990083E+04  energy without entropy=  -0.182333990083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.7660: real time      0.7720
  RMM-DIIS:  cpu time      3.2171: real time      3.2451
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4296: real time      5.4718

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.2188966E-01  (-0.2190606E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716424 magnetization       0.0007733

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5641
  0.5641

  free energy =  -0.182336179048E+04  energy without entropy=  -0.182336179048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6378: real time      0.6432
  RMM-DIIS:  cpu time      3.4480: real time      3.4789
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5321: real time      5.5765

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.5308838E-02  (-0.5018910E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697164 magnetization       0.0004201

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5899
  0.5899  0.5899

  free energy =  -0.182336709932E+04  energy without entropy=  -0.182336709932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6383: real time      0.6439
  RMM-DIIS:  cpu time      3.0211: real time      3.0627
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1044: real time      5.1598

 eigenvalue-minimisations  :  2978
 total energy-change (2. order) :-0.5852649E-03  (-0.5436574E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703503 magnetization       0.0002551

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7225
  0.8166  0.8166  0.5344

  free energy =  -0.182336768459E+04  energy without entropy=  -0.182336768459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1506
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6362: real time      0.6417
  RMM-DIIS:  cpu time      2.5298: real time      2.5523
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4656: real time      4.5012

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) :-0.9943829E-04  (-0.9699071E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703503 magnetization       0.0002551

  free energy =  -0.182336778403E+04  energy without entropy=  -0.182336778403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      1.7057: real time      1.7197
    FORCOR:  cpu time      1.1920: real time      1.1981
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778403 eV

  energy  without entropy=    -1823.36778403  energy(sigma->0) =    -1823.36778403
 
 d Force =-0.6003059E-06[-0.782E-06,-0.419E-06]  d Energy =-0.2258930E-05 0.166E-05
 d Force =-0.1597074E-03[-0.161E-03,-0.158E-03]  d Ewald  =-0.1597072E-03-0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006983    0.002026
  FORCE total and by dimension    0.035093    0.006982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.14E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.975
    WAVPRE:  cpu time      0.8441: real time      0.9725
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135686.58 KBytes
  max/ min on nodes  :       7004.11       4276.17

    ORTHCH:  cpu time      0.6254: real time      0.6308
     LOOP+:  cpu time     33.4660: real time     33.8727


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1474
    SETDIJ:  cpu time      1.0182: real time      1.0233
     EDDAV:  cpu time      6.1200: real time      6.1692
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      7.4312: real time      7.4882

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) : 0.1195062E-01  (-0.1998260E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710954 magnetization      -0.0006447

  free energy =  -0.182335573397E+04  energy without entropy=  -0.182335573397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1640: real time      0.1854
    SETDIJ:  cpu time      1.0129: real time      1.0182
    EDDIAG:  cpu time      0.6499: real time      0.6557
  RMM-DIIS:  cpu time      3.1977: real time      3.2252
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3094: real time      5.3714

 eigenvalue-minimisations  :  3257
 total energy-change (2. order) :-0.9507529E-02  (-0.9507990E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701027 magnetization       0.0002436

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5236
  0.5236

  free energy =  -0.182336524150E+04  energy without entropy=  -0.182336524150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1475
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6340: real time      0.6396
  RMM-DIIS:  cpu time      3.3940: real time      3.4370
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4724: real time      5.5295

 eigenvalue-minimisations  :  3339
 total energy-change (2. order) :-0.2286014E-02  (-0.2175347E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699075 magnetization       0.0003778

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5496
  0.5496  0.5496

  free energy =  -0.182336752751E+04  energy without entropy=  -0.182336752751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6389: real time      0.6444
  RMM-DIIS:  cpu time      2.5393: real time      2.5613
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6240: real time      4.6596

 eigenvalue-minimisations  :  2438
 total energy-change (2. order) :-0.2334261E-03  (-0.2175565E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704605 magnetization       0.0002405

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.7772  0.7772  0.5019

  free energy =  -0.182336776094E+04  energy without entropy=  -0.182336776094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1495
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6345: real time      0.6402
  RMM-DIIS:  cpu time      2.2368: real time      2.2561
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1690: real time      4.2014

 eigenvalue-minimisations  :  2023
 total energy-change (2. order) :-0.3950576E-04  (-0.3877351E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704605 magnetization       0.0002405

  free energy =  -0.182336780044E+04  energy without entropy=  -0.182336780044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7245: real time      1.7383
    FORCOR:  cpu time      1.1916: real time      1.1979
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780044 eV

  energy  without entropy=    -1823.36780044  energy(sigma->0) =    -1823.36780044
 
 d Force =-0.6161925E-06[-0.749E-06,-0.483E-06]  d Energy = 0.1641868E-04-0.170E-04
 d Force =-0.1050042E-03[-0.106E-03,-0.104E-03]  d Ewald  =-0.1050041E-03-0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007082    0.002017
  FORCE total and by dimension    0.034933    0.007080
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367769 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.957
    WAVPRE:  cpu time     12.5235: real time     13.0030
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135685.62 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6255: real time      0.6306
     LOOP+:  cpu time     44.5850: real time     45.3825


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1476
    SETDIJ:  cpu time      1.0166: real time      1.0216
     EDDAV:  cpu time      5.4711: real time      5.5244
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1474: real time      0.1483
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.7856: real time      6.8465

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.5243870E-02  (-0.8671378E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6728188 magnetization       0.0000821

  free energy =  -0.182336251707E+04  energy without entropy=  -0.182336251707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1499
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6472: real time      0.6527
  RMM-DIIS:  cpu time      3.1047: real time      3.1326
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1973: real time      5.2389

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) :-0.3965000E-02  (-0.3965626E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6716259 magnetization      -0.0000200

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5671
  0.5671

  free energy =  -0.182336648207E+04  energy without entropy=  -0.182336648207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6347: real time      0.6401
  RMM-DIIS:  cpu time      3.2982: real time      3.3275
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3799: real time      5.4227

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.1210319E-02  (-0.1182077E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708660 magnetization      -0.0000346

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5560
  0.5560  0.5560

  free energy =  -0.182336769239E+04  energy without entropy=  -0.182336769239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0118: real time      1.0169
    EDDIAG:  cpu time      0.7789: real time      0.7851
  RMM-DIIS:  cpu time      2.3975: real time      2.4183
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4734: real time      4.5078

 eigenvalue-minimisations  :  2260
 total energy-change (2. order) :-0.8979646E-04  (-0.8627140E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708660 magnetization      -0.0000346

  free energy =  -0.182336778218E+04  energy without entropy=  -0.182336778218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7105: real time      1.7236
    FORCOR:  cpu time      1.1908: real time      1.1969
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778218 eV

  energy  without entropy=    -1823.36778218  energy(sigma->0) =    -1823.36778218
 
 d Force =-0.6020169E-06[-0.750E-06,-0.454E-06]  d Energy =-0.1826076E-04 0.177E-04
 d Force =-0.5009689E-04[-0.514E-04,-0.488E-04]  d Ewald  =-0.5009685E-04-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2047: real time      1.2110


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007090    0.002025
  FORCE total and by dimension    0.035071    0.007088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.4338: real time      0.5350
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135684.93 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6296: real time      0.6348
     LOOP+:  cpu time     27.3128: real time     27.6433


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1471
    SETDIJ:  cpu time      1.0158: real time      1.0207
     EDDAV:  cpu time      7.2084: real time      7.2668
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      8.5193: real time      8.5851

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.4323964E+00  (-0.3394610E+00)
 number of electron    1199.9999730 magnetization      -0.0000000
 augmentation part      -31.6653545 magnetization      -0.0072762

  free energy =  -0.182293529602E+04  energy without entropy=  -0.182293529602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1855: real time      0.1870
    SETDIJ:  cpu time      1.0133: real time      1.0185
    EDDIAG:  cpu time      0.6502: real time      0.6555
  RMM-DIIS:  cpu time      3.3053: real time      3.3339
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4406: real time      5.4831

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) :-0.3533852E+00  (-0.3534546E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6642486 magnetization       0.0035195

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4718
  0.4718

  free energy =  -0.182328868120E+04  energy without entropy=  -0.182328868120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1469
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6388: real time      0.6446
  RMM-DIIS:  cpu time      3.5560: real time      3.5871
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6417: real time      5.6869

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.7146251E-01  (-0.5648906E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6635643 magnetization       0.0052607

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5797
  0.5797  0.5797

  free energy =  -0.182336014370E+04  energy without entropy=  -0.182336014370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.7541: real time      0.7601
  RMM-DIIS:  cpu time      3.0992: real time      3.1265
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1481: real time      0.1493
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3026: real time      5.3443

 eigenvalue-minimisations  :  3124
 total energy-change (2. order) :-0.6588816E-02  (-0.5811768E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6662215 magnetization       0.0038787

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.6748  0.6748  0.4450

  free energy =  -0.182336673252E+04  energy without entropy=  -0.182336673252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6476: real time      0.6535
  RMM-DIIS:  cpu time      2.8260: real time      2.8505
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9184: real time      4.9569

 eigenvalue-minimisations  :  2822
 total energy-change (2. order) :-0.9023966E-03  (-0.8765447E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6678644 magnetization       0.0027396

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.8307  0.8307  0.4757  0.4757

  free energy =  -0.182336763491E+04  energy without entropy=  -0.182336763491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1490
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      2.5497: real time      2.5755
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4873: real time      4.5267

 eigenvalue-minimisations  :  2462
 total energy-change (2. order) :-0.1314589E-03  (-0.1228524E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6678644 magnetization       0.0027396

  free energy =  -0.182336776637E+04  energy without entropy=  -0.182336776637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.003  -0.000   0.003
 
    CHARGE:  cpu time      0.1451: real time      0.1463
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7059: real time      1.7194
    FORCOR:  cpu time      1.1909: real time      1.1970
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776637 eV

  energy  without entropy=    -1823.36776637  energy(sigma->0) =    -1823.36776637
 
 d Force =-0.6293524E-06[-0.814E-06,-0.444E-06]  d Energy =-0.1581051E-04 0.152E-04
 d Force = 0.5107971E-05[ 0.394E-05, 0.628E-05]  d Ewald  = 0.5108021E-05-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007096    0.002070
  FORCE total and by dimension    0.035859    0.007095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367766  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.990
    WAVPRE:  cpu time      0.4403: real time      0.4940
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135684.09 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6270: real time      0.6323
     LOOP+:  cpu time     39.7886: real time     40.1751


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0149: real time      1.0198
     EDDAV:  cpu time      6.3656: real time      6.4224
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1480: real time      0.1490
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.6791: real time      7.7434

 eigenvalue-minimisations  :  4158
 total energy-change (2. order) : 0.4637116E-01  (-0.1147890E-02)
 number of electron    1199.9999729 magnetization      -0.0000000
 augmentation part      -31.6694308 magnetization       0.0034241

  free energy =  -0.182332126375E+04  energy without entropy=  -0.182332126375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6498: real time      0.6553
  RMM-DIIS:  cpu time      3.3587: real time      3.3873
    ORTHCH:  cpu time      0.1387: real time      0.1399
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4545: real time      5.4969

 eigenvalue-minimisations  :  3371
 total energy-change (2. order) :-0.3595439E-01  (-0.3591155E-01)
 number of electron    1199.9999729 magnetization      -0.0000000
 augmentation part      -31.6689974 magnetization       0.0011945

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.182335721815E+04  energy without entropy=  -0.182335721815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0138: real time      1.0187
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      3.6055: real time      3.6376
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6929: real time      5.7385

 eigenvalue-minimisations  :  3709
 total energy-change (2. order) :-0.9422616E-02  (-0.9026715E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6686235 magnetization       0.0004483

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8834
  1.1156  0.6511

  free energy =  -0.182336664076E+04  energy without entropy=  -0.182336664076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1622
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      3.1567: real time      3.1872
    ORTHCH:  cpu time      0.1904: real time      0.1917
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2034: real time      0.2091
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3642: real time      5.4157

 eigenvalue-minimisations  :  3163
 total energy-change (2. order) :-0.9629087E-03  (-0.9325666E-03)
 number of electron    1199.9999729 magnetization      -0.0000000
 augmentation part      -31.6716805 magnetization       0.0001092

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0622
  1.8785  0.6541  0.6541

  free energy =  -0.182336760367E+04  energy without entropy=  -0.182336760367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6377: real time      0.6431
  RMM-DIIS:  cpu time      2.6339: real time      2.6566
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5696: real time      4.6048

 eigenvalue-minimisations  :  2588
 total energy-change (2. order) :-0.1653782E-03  (-0.1591550E-03)
 number of electron    1199.9999729 magnetization      -0.0000000
 augmentation part      -31.6716805 magnetization       0.0001092

  free energy =  -0.182336776905E+04  energy without entropy=  -0.182336776905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7068: real time      1.7202
    FORCOR:  cpu time      1.1900: real time      1.1962
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776905 eV

  energy  without entropy=    -1823.36776905  energy(sigma->0) =    -1823.36776905
 
 d Force =-0.6401089E-06[-0.798E-06,-0.483E-06]  d Energy = 0.2674919E-05-0.332E-05
 d Force = 0.6011772E-04[ 0.591E-04, 0.612E-04]  d Ewald  = 0.6011782E-04-0.946E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2114


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007133    0.002063
  FORCE total and by dimension    0.035740    0.007128
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367769  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.939 BETA=-0.951
    WAVPRE:  cpu time      0.4334: real time      0.4877
    FEWALD:  cpu time      0.0070: real time      0.0072

 real space projection operators:
  total allocation   :     135683.46 KBytes
  max/ min on nodes  :       7003.98       4276.17

    ORTHCH:  cpu time      0.6263: real time      0.6315
     LOOP+:  cpu time     34.2702: real time     34.6082


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1718: real time      0.1736
    SETDIJ:  cpu time      1.0160: real time      1.0212
     EDDAV:  cpu time      7.4611: real time      7.5217
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      8.7983: real time      8.8668

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.1034104E+00  (-0.4094333E-02)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6784260 magnetization      -0.0076940

  free energy =  -0.182326419325E+04  energy without entropy=  -0.182326419325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1508
    SETDIJ:  cpu time      1.0141: real time      1.0191
    EDDIAG:  cpu time      0.6464: real time      0.6519
  RMM-DIIS:  cpu time      3.3781: real time      3.4067
    ORTHCH:  cpu time      0.1397: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4770: real time      5.5195

 eigenvalue-minimisations  :  3449
 total energy-change (2. order) :-0.8512961E-01  (-0.8522295E-01)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6704781 magnetization      -0.0016780

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5876
  0.5876

  free energy =  -0.182334932286E+04  energy without entropy=  -0.182334932286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0115: real time      1.0166
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      3.6148: real time      3.6467
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6971: real time      5.7429

 eigenvalue-minimisations  :  3699
 total energy-change (2. order) :-0.1528888E-01  (-0.1402222E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6665050 magnetization       0.0007558

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  0.7479  0.7479

  free energy =  -0.182336461174E+04  energy without entropy=  -0.182336461174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      3.3724: real time      3.4034
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4550: real time      5.4995

 eigenvalue-minimisations  :  3478
 total energy-change (2. order) :-0.2808191E-02  (-0.2738620E-02)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6692797 magnetization       0.0008616

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9074
  1.2565  0.8425  0.6232

  free energy =  -0.182336741993E+04  energy without entropy=  -0.182336741993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6374: real time      0.6428
  RMM-DIIS:  cpu time      2.9796: real time      3.0060
    ORTHCH:  cpu time      0.1739: real time      0.1753
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1010: real time      5.1413

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3280421E-03  (-0.3297726E-03)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6721402 magnetization       0.0003698

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0019
  1.8328  0.7925  0.7925  0.5897

  free energy =  -0.182336774797E+04  energy without entropy=  -0.182336774797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      3.2981: real time      3.3432
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.2354: real time      5.2933

 eigenvalue-minimisations  :  2243
 total energy-change (2. order) :-0.4652743E-04  (-0.4599466E-04)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6721402 magnetization       0.0003698

  free energy =  -0.182336779450E+04  energy without entropy=  -0.182336779450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1453: real time      0.1494
    FORLOC:  cpu time      0.0521: real time      0.0524
    FORNL :  cpu time      1.7807: real time      1.7943
    FORCOR:  cpu time      1.1897: real time      1.1957
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779450 eV

  energy  without entropy=    -1823.36779450  energy(sigma->0) =    -1823.36779450
 
 d Force =-0.5994556E-06[-0.735E-06,-0.464E-06]  d Energy = 0.2545266E-04-0.261E-04
 d Force = 0.1147567E-03[ 0.114E-03, 0.116E-03]  d Ewald  = 0.1147565E-03 0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2067: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007201    0.002076
  FORCE total and by dimension    0.035951    0.007193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.4368: real time      0.5225
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135682.89 KBytes
  max/ min on nodes  :       7003.98       4276.17

    ORTHCH:  cpu time      0.6249: real time      0.6308
     LOOP+:  cpu time     41.3163: real time     41.7941


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0150: real time      1.0202
     EDDAV:  cpu time      5.5421: real time      5.5896
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1431: real time      0.1440
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.8521: real time      6.9074

 eigenvalue-minimisations  :  3486
 total energy-change (2. order) : 0.1798818E-01  (-0.2681600E-03)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6718224 magnetization       0.0007762

  free energy =  -0.182334975980E+04  energy without entropy=  -0.182334975980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1542: real time      0.1591
    SETDIJ:  cpu time      1.0142: real time      1.0195
    EDDIAG:  cpu time      0.6486: real time      0.6540
  RMM-DIIS:  cpu time      3.3069: real time      3.3346
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4099: real time      5.4552

 eigenvalue-minimisations  :  3396
 total energy-change (2. order) :-0.1368941E-01  (-0.1368320E-01)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6692516 magnetization      -0.0003886

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181

  free energy =  -0.182336344921E+04  energy without entropy=  -0.182336344921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6384: real time      0.6439
  RMM-DIIS:  cpu time      3.4129: real time      3.4420
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4961: real time      5.5388

 eigenvalue-minimisations  :  3467
 total energy-change (2. order) :-0.3928203E-02  (-0.3799945E-02)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6689884 magnetization      -0.0003403

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6084
  0.6084  0.6084

  free energy =  -0.182336737742E+04  energy without entropy=  -0.182336737742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1743: real time      0.1757
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6363: real time      0.6418
  RMM-DIIS:  cpu time      2.7006: real time      2.7236
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8121: real time      4.8489

 eigenvalue-minimisations  :  2658
 total energy-change (2. order) :-0.3444039E-03  (-0.3321473E-03)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6702352 magnetization      -0.0002397

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8446
  0.9659  0.9659  0.6020

  free energy =  -0.182336772182E+04  energy without entropy=  -0.182336772182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0114: real time      1.0165
    EDDIAG:  cpu time      0.6394: real time      0.6451
  RMM-DIIS:  cpu time      2.4726: real time      2.4937
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4070: real time      4.4411

 eigenvalue-minimisations  :  2341
 total energy-change (2. order) :-0.6864602E-04  (-0.6939233E-04)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6702352 magnetization      -0.0002397

  free energy =  -0.182336779047E+04  energy without entropy=  -0.182336779047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7122: real time      1.7252
    FORCOR:  cpu time      1.2009: real time      1.2074
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779047 eV

  energy  without entropy=    -1823.36779047  energy(sigma->0) =    -1823.36779047
 
 d Force =-0.5239185E-06[-0.655E-06,-0.393E-06]  d Energy =-0.4035792E-05 0.351E-05
 d Force = 0.1667187E-03[ 0.166E-03, 0.168E-03]  d Ewald  = 0.1667185E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007217    0.002095
  FORCE total and by dimension    0.036279    0.007209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.4400: real time      0.5015
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135682.55 KBytes
  max/ min on nodes  :       7003.98       4276.17

    ORTHCH:  cpu time      0.6275: real time      0.6324
     LOOP+:  cpu time     32.4714: real time     32.7893


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1483
    SETDIJ:  cpu time      1.0155: real time      1.0204
     EDDAV:  cpu time      5.3546: real time      5.3972
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6678: real time      6.7180

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.7710819E-02  (-0.1007084E-03)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6739374 magnetization      -0.0002655

  free energy =  -0.182336001100E+04  energy without entropy=  -0.182336001100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6503: real time      0.6557
  RMM-DIIS:  cpu time      3.1060: real time      3.1326
    ORTHCH:  cpu time      0.1369: real time      0.1381
       DOS:  cpu time      0.0006: real time      0.0368
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2011: real time      5.2777

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.5788189E-02  (-0.5794360E-02)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6721656 magnetization      -0.0001573

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5795
  0.5795

  free energy =  -0.182336579919E+04  energy without entropy=  -0.182336579919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1467
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6358: real time      0.6415
  RMM-DIIS:  cpu time      3.3761: real time      3.4059
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4566: real time      5.5003

 eigenvalue-minimisations  :  3308
 total energy-change (2. order) :-0.1849902E-02  (-0.1807418E-02)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6711413 magnetization      -0.0001376

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5720
  0.5720  0.5720

  free energy =  -0.182336764909E+04  energy without entropy=  -0.182336764909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6430: real time      0.6484
  RMM-DIIS:  cpu time      2.4857: real time      2.5064
    ORTHCH:  cpu time      0.2236: real time      0.2249
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5121: real time      4.5457

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.1205399E-03  (-0.1149569E-03)
 number of electron    1199.9999729 magnetization       0.0000000
 augmentation part      -31.6711413 magnetization      -0.0001376

  free energy =  -0.182336776963E+04  energy without entropy=  -0.182336776963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1523: real time      0.1532
    FORLOC:  cpu time      0.0697: real time      0.0700
    FORNL :  cpu time      1.7372: real time      1.7511
    FORCOR:  cpu time      1.1898: real time      1.1959
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776963 eV

  energy  without entropy=    -1823.36776963  energy(sigma->0) =    -1823.36776963
 
 d Force =-0.4217193E-06[-0.541E-06,-0.302E-06]  d Energy =-0.2083374E-04 0.204E-04
 d Force = 0.2176615E-03[ 0.217E-03, 0.218E-03]  d Ewald  = 0.2176616E-03-0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007185    0.002113
  FORCE total and by dimension    0.036590    0.007171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367770  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.4307: real time      0.4922
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135682.63 KBytes
  max/ min on nodes  :       7003.98       4276.17

    ORTHCH:  cpu time      0.6343: real time      0.6397
     LOOP+:  cpu time     27.3713: real time     27.6831


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1486
    SETDIJ:  cpu time      1.0150: real time      1.0201
     EDDAV:  cpu time      6.2428: real time      6.2960
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      7.5555: real time      7.6165

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.2850194E-01  (-0.1109492E-02)
 number of electron    1199.9999729 magnetization      -0.0000000
 augmentation part      -31.6681042 magnetization      -0.0040037

  free energy =  -0.182333914716E+04  energy without entropy=  -0.182333914716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1738
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6529: real time      0.6585
  RMM-DIIS:  cpu time      3.2154: real time      3.2433
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3190: real time      5.3834

 eigenvalue-minimisations  :  3289
 total energy-change (2. order) :-0.2242511E-01  (-0.2242712E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6693326 magnetization      -0.0018777

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5115
  0.5115

  free energy =  -0.182336157227E+04  energy without entropy=  -0.182336157227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      3.4906: real time      3.5225
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5740: real time      5.6197

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) :-0.5428431E-02  (-0.5043898E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698082 magnetization      -0.0004083

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5581
  0.5581  0.5581

  free energy =  -0.182336700070E+04  energy without entropy=  -0.182336700070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1774: real time      0.1787
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6393: real time      0.6449
  RMM-DIIS:  cpu time      2.8198: real time      2.8436
    ORTHCH:  cpu time      0.1383: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1480: real time      0.1492
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9399: real time      4.9776

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.6638003E-03  (-0.5835168E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705555 magnetization      -0.0001540

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.7129  0.7129  0.4758

  free energy =  -0.182336766450E+04  energy without entropy=  -0.182336766450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6733: real time      0.6787
  RMM-DIIS:  cpu time      2.3443: real time      2.3647
    ORTHCH:  cpu time      0.1397: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3175: real time      4.3508

 eigenvalue-minimisations  :  2185
 total energy-change (2. order) :-0.1117414E-03  (-0.1029557E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705555 magnetization      -0.0001540

  free energy =  -0.182336777624E+04  energy without entropy=  -0.182336777624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7120: real time      1.7257
    FORCOR:  cpu time      1.1906: real time      1.1965
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777624 eV

  energy  without entropy=    -1823.36777624  energy(sigma->0) =    -1823.36777624
 
 d Force =-0.3119300E-06[-0.443E-06,-0.181E-06]  d Energy = 0.6612638E-05-0.692E-05
 d Force = 0.2655712E-03[ 0.265E-03, 0.266E-03]  d Ewald  = 0.2655710E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2051: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007094    0.002134
  FORCE total and by dimension    0.036956    0.007080
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367776  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.4330: real time      0.4979
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135682.72 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6282: real time      0.6332
     LOOP+:  cpu time     33.1807: real time     33.5526


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1485
    SETDIJ:  cpu time      1.0170: real time      1.0221
     EDDAV:  cpu time      5.4143: real time      5.4591
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.7275: real time      6.7798

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) : 0.1236053E-01  (-0.4370392E-03)
 number of electron    1199.9999729 magnetization      -0.0000000
 augmentation part      -31.6711581 magnetization      -0.0004240

  free energy =  -0.182335530397E+04  energy without entropy=  -0.182335530397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1483
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6433: real time      0.6488
  RMM-DIIS:  cpu time      3.1969: real time      3.2247
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1508: real time      0.1520
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2901: real time      5.3329

 eigenvalue-minimisations  :  3259
 total energy-change (2. order) :-0.9239827E-02  (-0.9239404E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709431 magnetization       0.0001161

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5600
  0.5600

  free energy =  -0.182336454380E+04  energy without entropy=  -0.182336454380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      1.9296: real time      1.9402
  RMM-DIIS:  cpu time      3.4641: real time      3.4942
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.8404: real time      6.8894

 eigenvalue-minimisations  :  3462
 total energy-change (2. order) :-0.2940205E-02  (-0.2818748E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707149 magnetization       0.0001895

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  0.5562  0.5562

  free energy =  -0.182336748400E+04  energy without entropy=  -0.182336748400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6980: real time      0.7037
  RMM-DIIS:  cpu time      2.8396: real time      2.8632
    ORTHCH:  cpu time      0.1410: real time      0.1422
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9874: real time      5.0250

 eigenvalue-minimisations  :  2599
 total energy-change (2. order) :-0.2449065E-03  (-0.2223634E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710678 magnetization       0.0001250

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7325
  0.8309  0.8309  0.5357

  free energy =  -0.182336772891E+04  energy without entropy=  -0.182336772891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      2.3760: real time      2.3967
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3108: real time      4.3441

 eigenvalue-minimisations  :  2178
 total energy-change (2. order) :-0.5990802E-04  (-0.5808883E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710678 magnetization       0.0001250

  free energy =  -0.182336778882E+04  energy without entropy=  -0.182336778882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0499: real time      0.0500
    FORNL :  cpu time      1.7049: real time      1.7187
    FORCOR:  cpu time      1.1913: real time      1.1974
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778882 eV

  energy  without entropy=    -1823.36778882  energy(sigma->0) =    -1823.36778882
 
 d Force =-0.2006157E-06[-0.330E-06,-0.708E-07]  d Energy = 0.1257256E-04-0.128E-04
 d Force = 0.3100256E-03[ 0.309E-03, 0.311E-03]  d Ewald  = 0.3100256E-03 0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007021    0.002157
  FORCE total and by dimension    0.037362    0.007005
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.96E-06

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.4821: real time      0.5515
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135682.97 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.7872: real time      0.7932
     LOOP+:  cpu time     33.8381: real time     34.1777


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1512
    SETDIJ:  cpu time      1.0178: real time      1.0229
     EDDAV:  cpu time      5.1193: real time      5.1618
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1452: real time      0.1463
    MIXING:  cpu time      0.0038: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      6.4372: real time      6.4879

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.8036200E-02  (-0.1715383E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6724376 magnetization      -0.0006104

  free energy =  -0.182335969271E+04  energy without entropy=  -0.182335969271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1517
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6482: real time      0.6537
  RMM-DIIS:  cpu time      3.2121: real time      3.2391
    ORTHCH:  cpu time      0.1394: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3107: real time      5.3522

 eigenvalue-minimisations  :  3188
 total energy-change (2. order) :-0.6113711E-02  (-0.6114595E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715514 magnetization      -0.0005304

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5798
  0.5798

  free energy =  -0.182336580642E+04  energy without entropy=  -0.182336580642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1764: real time      0.1778
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6398: real time      0.6451
  RMM-DIIS:  cpu time      3.3034: real time      3.3326
    ORTHCH:  cpu time      0.1441: real time      0.1451
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1684: real time      0.1694
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4482: real time      5.4913

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.1803062E-02  (-0.1741503E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709625 magnetization      -0.0001530

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5637
  0.5637  0.5637

  free energy =  -0.182336760948E+04  energy without entropy=  -0.182336760948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      2.5721: real time      2.5935
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5114: real time      4.5457

 eigenvalue-minimisations  :  2427
 total energy-change (2. order) :-0.1507740E-03  (-0.1400619E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709625 magnetization      -0.0001530

  free energy =  -0.182336776026E+04  energy without entropy=  -0.182336776026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1499: real time      0.1509
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7078: real time      1.7212
    FORCOR:  cpu time      1.1912: real time      1.1971
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776026 eV

  energy  without entropy=    -1823.36776026  energy(sigma->0) =    -1823.36776026
 
 d Force =-0.6937074E-07[-0.190E-06, 0.513E-07]  d Energy =-0.2856159E-04 0.285E-04
 d Force = 0.3510083E-03[ 0.350E-03, 0.352E-03]  d Ewald  = 0.3510086E-03-0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006999    0.002175
  FORCE total and by dimension    0.037672    0.006996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367760  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367733 eV

  maximum distance moved by ions :      0.92E-06


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.986
    WAVPRE:  cpu time      0.4454: real time      0.6080
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135683.30 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6255: real time      0.6306
     LOOP+:  cpu time     27.1995: real time     27.6051


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1493
    SETDIJ:  cpu time      1.0156: real time      1.0209
     EDDAV:  cpu time      7.2680: real time      7.3332
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1475: real time      0.1485
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      8.5836: real time      8.6566

 eigenvalue-minimisations  :  4782
 total energy-change (2. order) : 0.1222413E+00  (-0.1536909E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6656650 magnetization       0.0060290

  free energy =  -0.182324536816E+04  energy without entropy=  -0.182324536816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6460: real time      0.6515
  RMM-DIIS:  cpu time      3.3062: real time      3.3359
    ORTHCH:  cpu time      0.1388: real time      0.1399
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4010: real time      5.4444

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) :-0.1017453E+00  (-0.1017493E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6683222 magnetization       0.0001321

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4642
  0.4642

  free energy =  -0.182334711348E+04  energy without entropy=  -0.182334711348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1470
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6406: real time      0.6461
  RMM-DIIS:  cpu time      3.5047: real time      3.5358
    ORTHCH:  cpu time      0.1501: real time      0.1512
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6031: real time      5.6477

 eigenvalue-minimisations  :  3558
 total energy-change (2. order) :-0.1763376E-01  (-0.1511150E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6683788 magnetization      -0.0009392

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.5491  0.5491

  free energy =  -0.182336474724E+04  energy without entropy=  -0.182336474724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      3.0133: real time      3.0389
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0951: real time      5.1345

 eigenvalue-minimisations  :  3007
 total energy-change (2. order) :-0.2650743E-02  (-0.2502217E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695181 magnetization      -0.0008849

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5825
  0.6578  0.6578  0.4321

  free energy =  -0.182336739798E+04  energy without entropy=  -0.182336739798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6397: real time      0.6453
  RMM-DIIS:  cpu time      2.6187: real time      2.6423
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1471: real time      0.1479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7079: real time      4.7456

 eigenvalue-minimisations  :  2567
 total energy-change (2. order) :-0.3392069E-03  (-0.3295762E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702831 magnetization      -0.0006863

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.8666  0.8666  0.4774  0.4774

  free energy =  -0.182336773719E+04  energy without entropy=  -0.182336773719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6948: real time      0.7036
  RMM-DIIS:  cpu time      2.3775: real time      2.3981
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3716: real time      4.4083

 eigenvalue-minimisations  :  2167
 total energy-change (2. order) :-0.5328625E-04  (-0.5075396E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702831 magnetization      -0.0006863

  free energy =  -0.182336779047E+04  energy without entropy=  -0.182336779047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0500: real time      0.0503
    FORNL :  cpu time      1.7033: real time      1.7163
    FORCOR:  cpu time      1.1908: real time      1.1969
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779047 eV

  energy  without entropy=    -1823.36779047  energy(sigma->0) =    -1823.36779047
 
 d Force = 0.6938016E-07[-0.558E-07, 0.195E-06]  d Energy = 0.3021882E-04-0.301E-04
 d Force = 0.3884919E-03[ 0.388E-03, 0.389E-03]  d Ewald  = 0.3884924E-03-0.524E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006974    0.002177
  FORCE total and by dimension    0.037708    0.006969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.973
    WAVPRE:  cpu time     12.5723: real time     13.0705
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135683.36 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6275: real time      0.6326
     LOOP+:  cpu time     51.3917: real time     52.2286


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0175: real time      1.0222
     EDDAV:  cpu time      7.0338: real time      7.0962
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      8.3525: real time      8.4220

 eigenvalue-minimisations  :  4746
 total energy-change (2. order) : 0.5136950E-01  (-0.2809958E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6673280 magnetization      -0.0049715

  free energy =  -0.182331636769E+04  energy without entropy=  -0.182331636769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1902: real time      0.1915
    SETDIJ:  cpu time      1.0183: real time      1.0231
    EDDIAG:  cpu time      0.8504: real time      0.8574
  RMM-DIIS:  cpu time      3.3182: real time      3.3461
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6618: real time      5.7049

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.4170580E-01  (-0.4169791E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692558 magnetization      -0.0007237

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5347
  0.5347

  free energy =  -0.182335807348E+04  energy without entropy=  -0.182335807348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      1.0131: real time      1.0175
    EDDIAG:  cpu time      0.6350: real time      0.6403
  RMM-DIIS:  cpu time      3.4080: real time      3.4384
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4885: real time      5.5317

 eigenvalue-minimisations  :  3482
 total energy-change (2. order) :-0.8473192E-02  (-0.7702570E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697863 magnetization       0.0002102

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5772
  0.5772  0.5772

  free energy =  -0.182336654668E+04  energy without entropy=  -0.182336654668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1484
    SETDIJ:  cpu time      1.0122: real time      1.0170
    EDDIAG:  cpu time      0.7138: real time      0.7220
  RMM-DIIS:  cpu time      2.8780: real time      2.9025
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0352: real time      5.0765

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.1064115E-02  (-0.9859106E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704768 magnetization       0.0002153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.8027  0.8027  0.5177

  free energy =  -0.182336761079E+04  energy without entropy=  -0.182336761079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6365: real time      0.6420
  RMM-DIIS:  cpu time      2.5605: real time      2.5826
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4945: real time      4.5287

 eigenvalue-minimisations  :  2391
 total energy-change (2. order) :-0.1588619E-03  (-0.1537199E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704768 magnetization       0.0002153

  free energy =  -0.182336776965E+04  energy without entropy=  -0.182336776965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7031: real time      1.7162
    FORCOR:  cpu time      1.1901: real time      1.1958
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776965 eV

  energy  without entropy=    -1823.36776965  energy(sigma->0) =    -1823.36776965
 
 d Force = 0.1901277E-06[ 0.575E-07, 0.323E-06]  d Energy =-0.2082141E-04 0.210E-04
 d Force = 0.4213135E-03[ 0.421E-03, 0.422E-03]  d Ewald  = 0.4213132E-03 0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007014    0.002182
  FORCE total and by dimension    0.037798    0.007010
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367770  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.973
    WAVPRE:  cpu time      0.4325: real time      0.5354
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135683.65 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6259: real time      0.6310
     LOOP+:  cpu time     34.4966: real time     34.9057


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1504
    SETDIJ:  cpu time      1.0158: real time      1.0206
     EDDAV:  cpu time      6.7435: real time      6.8040
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1470: real time      0.1481
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      8.0606: real time      8.1284

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.2613097E-01  (-0.9903785E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713859 magnetization       0.0003873

  free energy =  -0.182334147982E+04  energy without entropy=  -0.182334147982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1527: real time      0.1603
    SETDIJ:  cpu time      1.0131: real time      1.0178
    EDDIAG:  cpu time      0.6487: real time      0.6541
  RMM-DIIS:  cpu time      3.1583: real time      3.1857
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2582: real time      5.3051

 eigenvalue-minimisations  :  3254
 total energy-change (2. order) :-0.2010609E-01  (-0.2010792E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706793 magnetization       0.0006669

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  0.6025

  free energy =  -0.182336158592E+04  energy without entropy=  -0.182336158592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6374: real time      0.6435
  RMM-DIIS:  cpu time      3.4226: real time      3.4530
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5053: real time      5.5494

 eigenvalue-minimisations  :  3421
 total energy-change (2. order) :-0.5569495E-02  (-0.5304805E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701635 magnetization       0.0003501

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  0.5692  0.5692

  free energy =  -0.182336715541E+04  energy without entropy=  -0.182336715541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0128: real time      1.0174
    EDDIAG:  cpu time      0.6385: real time      0.6439
  RMM-DIIS:  cpu time      2.8594: real time      2.8842
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9456: real time      4.9837

 eigenvalue-minimisations  :  2758
 total energy-change (2. order) :-0.5267113E-03  (-0.4830972E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707139 magnetization       0.0002489

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  0.8423  0.8423  0.5650

  free energy =  -0.182336768212E+04  energy without entropy=  -0.182336768212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      2.5607: real time      2.5827
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4931: real time      4.5277

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) :-0.1004076E-03  (-0.9695306E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707139 magnetization       0.0002489

  free energy =  -0.182336778253E+04  energy without entropy=  -0.182336778253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7035: real time      1.7176
    FORCOR:  cpu time      1.1901: real time      1.1958
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778253 eV

  energy  without entropy=    -1823.36778253  energy(sigma->0) =    -1823.36778253
 
 d Force = 0.3063483E-06[ 0.183E-06, 0.430E-06]  d Energy = 0.1287701E-04-0.126E-04
 d Force = 0.4469683E-03[ 0.446E-03, 0.447E-03]  d Ewald  = 0.4469682E-03 0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2121


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.007022    0.002192
  FORCE total and by dimension    0.037962    0.007015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.4272: real time      0.5015
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135682.73 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6251: real time      0.6302
     LOOP+:  cpu time     33.7208: real time     34.0694


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1602
    SETDIJ:  cpu time      1.0220: real time      1.0269
     EDDAV:  cpu time      5.6713: real time      5.7183
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      7.0027: real time      7.0573

 eigenvalue-minimisations  :  3606
 total energy-change (2. order) : 0.1549750E-01  (-0.1048006E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706515 magnetization      -0.0015750

  free energy =  -0.182335218462E+04  energy without entropy=  -0.182335218462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1697: real time      0.1711
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6487: real time      0.6542
  RMM-DIIS:  cpu time      3.1589: real time      3.1863
    ORTHCH:  cpu time      0.1435: real time      0.1445
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1527: real time      0.1538
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2906: real time      5.3316

 eigenvalue-minimisations  :  3196
 total energy-change (2. order) :-0.1197413E-01  (-0.1197408E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701800 magnetization      -0.0001431

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5569
  0.5569

  free energy =  -0.182336415875E+04  energy without entropy=  -0.182336415875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0128: real time      1.0174
    EDDIAG:  cpu time      0.6356: real time      0.6412
  RMM-DIIS:  cpu time      3.2662: real time      4.3131
    ORTHCH:  cpu time      0.1487: real time      0.1498
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3576: real time      6.4181

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.3246830E-02  (-0.3034530E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700924 magnetization       0.0001486

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5649
  0.5649  0.5649

  free energy =  -0.182336740558E+04  energy without entropy=  -0.182336740558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6371: real time      0.6428
  RMM-DIIS:  cpu time      2.5114: real time      2.5329
    ORTHCH:  cpu time      0.1445: real time      0.1455
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6026: real time      4.6375

 eigenvalue-minimisations  :  2378
 total energy-change (2. order) :-0.3180115E-03  (-0.2786632E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706162 magnetization       0.0000974

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  0.7991  0.7991  0.5233

  free energy =  -0.182336772359E+04  energy without entropy=  -0.182336772359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1513
    SETDIJ:  cpu time      1.0138: real time      1.7166
    EDDIAG:  cpu time      0.6362: real time      0.6419
  RMM-DIIS:  cpu time      2.2984: real time      2.3199
    ORTHCH:  cpu time      0.1389: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2345: real time      4.9708

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.6661558E-04  (-0.6307757E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706162 magnetization       0.0000974

  free energy =  -0.182336779021E+04  energy without entropy=  -0.182336779021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7462: real time      1.7673
    FORCOR:  cpu time      1.2198: real time      1.2331
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779021 eV

  energy  without entropy=    -1823.36779021  energy(sigma->0) =    -1823.36779021
 
 d Force = 0.4225548E-06[ 0.292E-06, 0.553E-06]  d Energy = 0.7677416E-05-0.725E-05
 d Force = 0.4681764E-03[ 0.468E-03, 0.469E-03]  d Ewald  = 0.4681767E-03-0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006942    0.002196
  FORCE total and by dimension    0.038034    0.006939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.93E-06

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.974
    WAVPRE:  cpu time      0.4314: real time      0.5010
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135681.19 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6269: real time      0.6320
     LOOP+:  cpu time     32.0272: real time     34.0844


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0139: real time      1.0185
     EDDAV:  cpu time      5.1323: real time      5.1754
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.4448: real time      6.4951

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.4731608E-02  (-0.1534887E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6719175 magnetization       0.0003049

  free energy =  -0.182336299198E+04  energy without entropy=  -0.182336299198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0134: real time      1.0187
    EDDIAG:  cpu time      0.7208: real time      0.7271
  RMM-DIIS:  cpu time      3.0414: real time      3.0679
    ORTHCH:  cpu time      0.1403: real time      0.1415
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2131: real time      5.2545

 eigenvalue-minimisations  :  3098
 total energy-change (2. order) :-0.3678027E-02  (-0.3678613E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712295 magnetization       0.0005917

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  0.5740

  free energy =  -0.182336667001E+04  energy without entropy=  -0.182336667001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0178: real time      1.0238
    EDDIAG:  cpu time      0.9426: real time      0.9518
  RMM-DIIS:  cpu time      2.9507: real time      2.9793
    ORTHCH:  cpu time      0.1367: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3421: real time      5.3892

 eigenvalue-minimisations  :  2806
 total energy-change (2. order) :-0.1017656E-02  (-0.9692117E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710294 magnetization       0.0002817

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5777
  0.5777  0.5777

  free energy =  -0.182336768767E+04  energy without entropy=  -0.182336768767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1496
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6402: real time      0.6458
  RMM-DIIS:  cpu time      2.3258: real time      2.3458
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2650: real time      4.2978

 eigenvalue-minimisations  :  2107
 total energy-change (2. order) :-0.9491244E-04  (-0.8430773E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710294 magnetization       0.0002817

  free energy =  -0.182336778258E+04  energy without entropy=  -0.182336778258E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1432
    FORLOC:  cpu time      0.0507: real time      0.0509
    FORNL :  cpu time      1.7088: real time      1.7227
    FORCOR:  cpu time      1.1905: real time      1.1961
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778258 eV

  energy  without entropy=    -1823.36778258  energy(sigma->0) =    -1823.36778258
 
 d Force = 0.5008931E-06[ 0.350E-06, 0.652E-06]  d Energy =-0.7627619E-05 0.813E-05
 d Force = 0.4840100E-03[ 0.483E-03, 0.485E-03]  d Ewald  = 0.4840095E-03 0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2114


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006774    0.002197
  FORCE total and by dimension    0.038058    0.006771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.98E-06

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.974
    WAVPRE:  cpu time      0.4825: real time      0.5219
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135680.78 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6743: real time      0.6795
     LOOP+:  cpu time     26.8350: real time     27.0974


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1473
    SETDIJ:  cpu time      1.0146: real time      1.0197
     EDDAV:  cpu time      6.0192: real time      6.0685
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      7.3304: real time      7.3871

 eigenvalue-minimisations  :  3906
 total energy-change (2. order) : 0.3629178E-01  (-0.8787380E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6724530 magnetization      -0.0004451

  free energy =  -0.182333139588E+04  energy without entropy=  -0.182333139588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1819: real time      0.1832
    SETDIJ:  cpu time      1.0136: real time      1.0183
    EDDIAG:  cpu time      0.6559: real time      0.6614
  RMM-DIIS:  cpu time      3.2092: real time      3.2376
    ORTHCH:  cpu time      0.1438: real time      0.1452
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3528: real time      5.3949

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.2870725E-01  (-0.2871053E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706403 magnetization       0.0012305

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4974
  0.4974

  free energy =  -0.182336010313E+04  energy without entropy=  -0.182336010313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1487
    SETDIJ:  cpu time      1.0120: real time      1.0166
    EDDIAG:  cpu time      0.6389: real time      0.6443
  RMM-DIIS:  cpu time      3.4378: real time      3.4674
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5208: real time      5.5639

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.6622307E-02  (-0.6376294E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6694289 magnetization       0.0012487

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5331
  0.5331  0.5331

  free energy =  -0.182336672544E+04  energy without entropy=  -0.182336672544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1449: real time      0.1460
    SETDIJ:  cpu time      1.0136: real time      1.0183
    EDDIAG:  cpu time      0.6413: real time      0.6467
  RMM-DIIS:  cpu time      2.7809: real time      2.8051
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8663: real time      4.9038

 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.9491279E-03  (-0.9306897E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699032 magnetization       0.0007802

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5790
  0.6498  0.6498  0.4374

  free energy =  -0.182336767457E+04  energy without entropy=  -0.182336767457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1505
    SETDIJ:  cpu time      1.0124: real time      1.0170
    EDDIAG:  cpu time      0.6408: real time      0.6472
  RMM-DIIS:  cpu time      2.4192: real time      2.4400
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3597: real time      4.3940

 eigenvalue-minimisations  :  2306
 total energy-change (2. order) :-0.1055266E-03  (-0.1050366E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6699032 magnetization       0.0007802

  free energy =  -0.182336778009E+04  energy without entropy=  -0.182336778009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7657: real time      1.7819
    FORCOR:  cpu time      1.2041: real time      1.2099
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778009 eV

  energy  without entropy=    -1823.36778009  energy(sigma->0) =    -1823.36778009
 
 d Force = 0.5611941E-06[ 0.427E-06, 0.695E-06]  d Energy =-0.2486311E-05 0.305E-05
 d Force = 0.4928692E-03[ 0.492E-03, 0.493E-03]  d Ewald  = 0.4928690E-03 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2144


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006871    0.002200
  FORCE total and by dimension    0.038106    0.006865
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367780  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.10E-05

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
    WAVPRE:  cpu time      0.4332: real time      0.4992
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135680.80 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6252: real time      0.6304
     LOOP+:  cpu time     32.9735: real time     33.3069


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1494
    SETDIJ:  cpu time      1.0160: real time      1.0208
     EDDAV:  cpu time      6.2743: real time      6.3246
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.5890: real time      7.6466

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.1758155E-01  (-0.4277730E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701845 magnetization       0.0017062

  free energy =  -0.182335009301E+04  energy without entropy=  -0.182335009301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0135: real time      1.0181
    EDDIAG:  cpu time      0.6436: real time      0.6491
  RMM-DIIS:  cpu time      3.2498: real time      3.2776
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3386: real time      5.3798

 eigenvalue-minimisations  :  3327
 total energy-change (2. order) :-0.1339954E-01  (-0.1339665E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707999 magnetization       0.0005325

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5530
  0.5530

  free energy =  -0.182336349255E+04  energy without entropy=  -0.182336349255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1630: real time      0.1642
    SETDIJ:  cpu time      1.0281: real time      1.0327
    EDDIAG:  cpu time      0.6376: real time      0.6432
  RMM-DIIS:  cpu time      3.4177: real time      3.4477
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5309: real time      5.5743

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.3835513E-02  (-0.3637673E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707151 magnetization       0.0002232

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5752
  0.5752  0.5752

  free energy =  -0.182336732806E+04  energy without entropy=  -0.182336732806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1580
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6343: real time      0.6397
  RMM-DIIS:  cpu time      2.8568: real time      2.8808
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9454: real time      4.9828

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3932508E-03  (-0.3611820E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710918 magnetization       0.0000871

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7920  0.7920  0.5247

  free energy =  -0.182336772131E+04  energy without entropy=  -0.182336772131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.6380: real time      0.6433
  RMM-DIIS:  cpu time      2.5402: real time      2.5679
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4759: real time      4.5159

 eigenvalue-minimisations  :  2315
 total energy-change (2. order) :-0.7217043E-04  (-0.7042090E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710918 magnetization       0.0000871

  free energy =  -0.182336779348E+04  energy without entropy=  -0.182336779348E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7183: real time      1.7314
    FORCOR:  cpu time      1.1907: real time      1.1963
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779348 eV

  energy  without entropy=    -1823.36779348  energy(sigma->0) =    -1823.36779348
 
 d Force = 0.6236639E-06[ 0.483E-06, 0.764E-06]  d Energy = 0.1339147E-04-0.128E-04
 d Force = 0.4964540E-03[ 0.496E-03, 0.497E-03]  d Ewald  = 0.4964542E-03-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006684    0.002207
  FORCE total and by dimension    0.038229    0.006678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.975
    WAVPRE:  cpu time      0.4325: real time      0.4966
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135680.70 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6275: real time      0.6324
     LOOP+:  cpu time     33.3618: real time     33.7232


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1517
    SETDIJ:  cpu time      1.0155: real time      1.0201
     EDDAV:  cpu time      6.6631: real time      6.7108
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.9775: real time      8.0325

 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.1202130E-01  (-0.5300809E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711520 magnetization      -0.0017198

  free energy =  -0.182335570002E+04  energy without entropy=  -0.182335570002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1699: real time      0.1711
    SETDIJ:  cpu time      1.0136: real time      1.0181
    EDDIAG:  cpu time      1.2254: real time      1.2327
  RMM-DIIS:  cpu time      3.7409: real time      3.7696
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.4367: real time      6.4805

 eigenvalue-minimisations  :  3243
 total energy-change (2. order) :-0.9429126E-02  (-0.9425328E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711567 magnetization      -0.0004416

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.182336512914E+04  energy without entropy=  -0.182336512914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      3.3204: real time      3.3490
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4057: real time      5.4474

 eigenvalue-minimisations  :  3335
 total energy-change (2. order) :-0.2349127E-02  (-0.2184227E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6711074 magnetization      -0.0000384

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6066
  0.6066  0.6066

  free energy =  -0.182336747827E+04  energy without entropy=  -0.182336747827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6388: real time      0.6442
  RMM-DIIS:  cpu time      2.6044: real time      2.6332
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.6898: real time      4.7321

 eigenvalue-minimisations  :  2463
 total energy-change (2. order) :-0.2549719E-03  (-0.2230333E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713696 magnetization      -0.0000068

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  0.8565  0.8565  0.5579

  free energy =  -0.182336773324E+04  energy without entropy=  -0.182336773324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6383: real time      0.6437
  RMM-DIIS:  cpu time      2.3184: real time      2.3378
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2560: real time      4.2880

 eigenvalue-minimisations  :  2137
 total energy-change (2. order) :-0.5828245E-04  (-0.5516041E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713696 magnetization      -0.0000068

  free energy =  -0.182336779152E+04  energy without entropy=  -0.182336779152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7081: real time      1.7213
    FORCOR:  cpu time      1.1921: real time      1.1984
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779152 eV

  energy  without entropy=    -1823.36779152  energy(sigma->0) =    -1823.36779152
 
 d Force = 0.6498408E-06[ 0.489E-06, 0.811E-06]  d Energy =-0.1960616E-05 0.261E-05
 d Force = 0.4949195E-03[ 0.494E-03, 0.496E-03]  d Ewald  = 0.4949196E-03-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006509    0.002211
  FORCE total and by dimension    0.038301    0.006505
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.11E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.971
    WAVPRE:  cpu time      0.4706: real time      0.5318
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135680.14 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6257: real time      0.6308
     LOOP+:  cpu time     34.2861: real time     34.6047


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1473
    SETDIJ:  cpu time      1.0165: real time      1.0215
     EDDAV:  cpu time      5.3276: real time      5.3706
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      6.6407: real time      6.6911

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.4715783E-02  (-0.8436741E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6719424 magnetization      -0.0000156

  free energy =  -0.182336301746E+04  energy without entropy=  -0.182336301746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1504
    SETDIJ:  cpu time      1.0149: real time      1.0200
    EDDIAG:  cpu time      0.6478: real time      0.6533
  RMM-DIIS:  cpu time      3.0912: real time      3.1176
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1488: real time      0.1498
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1926: real time      5.2328

 eigenvalue-minimisations  :  3154
 total energy-change (2. order) :-0.3495048E-02  (-0.3493961E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6712299 magnetization      -0.0003082

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  0.5913

  free energy =  -0.182336651251E+04  energy without entropy=  -0.182336651251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0123: real time      1.0173
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      3.1595: real time      3.1866
    ORTHCH:  cpu time      0.1385: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2453: real time      5.2861

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1189215E-02  (-0.1161018E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707888 magnetization      -0.0000939

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  0.5520  0.5520

  free energy =  -0.182336770172E+04  energy without entropy=  -0.182336770172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1652: real time      0.1670
    SETDIJ:  cpu time      1.0311: real time      1.0407
    EDDIAG:  cpu time      0.6500: real time      0.6554
  RMM-DIIS:  cpu time      2.4229: real time      2.4436
    ORTHCH:  cpu time      0.1362: real time      0.1372
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4063: real time      4.4449

 eigenvalue-minimisations  :  2269
 total energy-change (2. order) :-0.8127266E-04  (-0.7699163E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707888 magnetization      -0.0000939

  free energy =  -0.182336778299E+04  energy without entropy=  -0.182336778299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7054: real time      1.7190
    FORCOR:  cpu time      1.1919: real time      1.1979
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778299 eV

  energy  without entropy=    -1823.36778299  energy(sigma->0) =    -1823.36778299
 
 d Force = 0.6584610E-06[ 0.509E-06, 0.807E-06]  d Energy =-0.8529365E-05 0.919E-05
 d Force = 0.4869170E-03[ 0.486E-03, 0.488E-03]  d Ewald  = 0.4869173E-03-0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006319    0.002211
  FORCE total and by dimension    0.038292    0.006317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.973
    WAVPRE:  cpu time      0.4343: real time      0.4979
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135679.20 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6261: real time      0.6311
     LOOP+:  cpu time     26.9542: real time     27.2518


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1480
    SETDIJ:  cpu time      1.0161: real time      1.0211
     EDDAV:  cpu time      7.5804: real time      7.6424
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.8945: real time      8.9641

 eigenvalue-minimisations  :  5022
 total energy-change (2. order) : 0.4662140E-01  (-0.1579486E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6679642 magnetization      -0.0002060

  free energy =  -0.182332108032E+04  energy without entropy=  -0.182332108032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1726: real time      0.1741
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6481: real time      0.6535
  RMM-DIIS:  cpu time      3.2780: real time      3.3055
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0006: real time      0.0213
    CHARGE:  cpu time      0.1435: real time      0.1445
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3962: real time      5.4586

 eigenvalue-minimisations  :  3331
 total energy-change (2. order) :-0.3811851E-01  (-0.3812244E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6692954 magnetization       0.0000365

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  0.4943

  free energy =  -0.182335919883E+04  energy without entropy=  -0.182335919883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6375: real time      0.6431
  RMM-DIIS:  cpu time      3.3424: real time      3.3712
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4271: real time      5.4694

 eigenvalue-minimisations  :  3427
 total energy-change (2. order) :-0.7454419E-02  (-0.7000396E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697611 magnetization       0.0000507

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5300
  0.5300  0.5300

  free energy =  -0.182336665325E+04  energy without entropy=  -0.182336665325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0190: real time      1.0275
    EDDIAG:  cpu time      0.7790: real time      0.7856
  RMM-DIIS:  cpu time      3.0216: real time      3.0471
    ORTHCH:  cpu time      0.1405: real time      0.1418
       DOS:  cpu time      0.0006: real time      0.0130
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2545: real time      5.3110

 eigenvalue-minimisations  :  3021
 total energy-change (2. order) :-0.9990976E-03  (-0.9498121E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703919 magnetization       0.0000418

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5835
  0.6565  0.6565  0.4375

  free energy =  -0.182336765234E+04  energy without entropy=  -0.182336765234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.6357: real time      0.6413
  RMM-DIIS:  cpu time      2.5872: real time      2.6091
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5193: real time      4.5539

 eigenvalue-minimisations  :  2431
 total energy-change (2. order) :-0.1232609E-03  (-0.1192976E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703919 magnetization       0.0000418

  free energy =  -0.182336777560E+04  energy without entropy=  -0.182336777560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1428
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7037: real time      1.7180
    FORCOR:  cpu time      1.1904: real time      1.1961
    FORHAR:  cpu time      0.0607: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777560 eV

  energy  without entropy=    -1823.36777560  energy(sigma->0) =    -1823.36777560
 
 d Force = 0.6501721E-06[ 0.483E-06, 0.817E-06]  d Energy =-0.7389834E-05 0.804E-05
 d Force = 0.4719827E-03[ 0.471E-03, 0.473E-03]  d Ewald  = 0.4719821E-03 0.604E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006170    0.002211
  FORCE total and by dimension    0.038292    0.006168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367776  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.966
    WAVPRE:  cpu time      0.4382: real time      0.5022
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135678.08 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6263: real time      0.6313
     LOOP+:  cpu time     34.9738: real time     35.3450


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0155: real time      1.0202
     EDDAV:  cpu time      7.3191: real time      7.3789
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.6339: real time      8.7010

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.1538730E+00  (-0.1730160E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691773 magnetization       0.0043713

  free energy =  -0.182321377938E+04  energy without entropy=  -0.182321377938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6519: real time      0.6574
  RMM-DIIS:  cpu time      3.2423: real time      3.2702
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3409: real time      5.3820

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1292917E+00  (-0.1293083E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6685025 magnetization      -0.0013829

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4704
  0.4704

  free energy =  -0.182334307108E+04  energy without entropy=  -0.182334307108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0121: real time      1.0189
    EDDIAG:  cpu time      0.7174: real time      0.7240
  RMM-DIIS:  cpu time      3.4443: real time      3.4743
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6047: real time      5.6513

 eigenvalue-minimisations  :  3533
 total energy-change (2. order) :-0.2070168E-01  (-0.1729701E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6668702 magnetization      -0.0022650

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5561
  0.5561  0.5561

  free energy =  -0.182336377276E+04  energy without entropy=  -0.182336377276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0127: real time      1.0172
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      3.1510: real time      3.1784
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2406: real time      5.2811

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) :-0.3502677E-02  (-0.3327015E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6682640 magnetization      -0.0018692

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5922
  0.6703  0.6703  0.4361

  free energy =  -0.182336727543E+04  energy without entropy=  -0.182336727543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0128: real time      1.0173
    EDDIAG:  cpu time      0.6813: real time      0.6869
  RMM-DIIS:  cpu time      2.8176: real time      2.8418
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.9444: real time      4.9818

 eigenvalue-minimisations  :  2788
 total energy-change (2. order) :-0.4532978E-03  (-0.4461220E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6693939 magnetization      -0.0012192

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7173
  0.9390  0.9390  0.4956  0.4956

  free energy =  -0.182336772873E+04  energy without entropy=  -0.182336772873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1503
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6431: real time      0.6487
  RMM-DIIS:  cpu time      2.6860: real time      2.7067
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6294: real time      4.6628

 eigenvalue-minimisations  :  2282
 total energy-change (2. order) :-0.6364887E-04  (-0.6161138E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6693939 magnetization      -0.0012192

  free energy =  -0.182336779238E+04  energy without entropy=  -0.182336779238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7115: real time      1.7244
    FORCOR:  cpu time      1.2027: real time      1.2084
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779238 eV

  energy  without entropy=    -1823.36779238  energy(sigma->0) =    -1823.36779238
 
 d Force = 0.6078851E-06[ 0.433E-06, 0.782E-06]  d Energy = 0.1677431E-04-0.162E-04
 d Force = 0.4530056E-03[ 0.452E-03, 0.454E-03]  d Ewald  = 0.4530054E-03 0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006154    0.002235
  FORCE total and by dimension    0.038707    0.006151
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367792  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.012
    WAVPRE:  cpu time     12.6345: real time     13.1628
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135676.52 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6272: real time      0.6323
     LOOP+:  cpu time     52.1591: real time     52.9964


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0170: real time      1.0219
     EDDAV:  cpu time      5.3629: real time      5.4061
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      6.6798: real time      6.7304

 eigenvalue-minimisations  :  3306
 total energy-change (2. order) : 0.1543073E-01  (-0.2587995E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6717261 magnetization      -0.0017296

  free energy =  -0.182335229800E+04  energy without entropy=  -0.182335229800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1712
    SETDIJ:  cpu time      1.0127: real time      1.0187
    EDDIAG:  cpu time      0.6454: real time      0.6517
  RMM-DIIS:  cpu time      3.5767: real time      3.6129
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6760: real time      5.7421

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1196831E-01  (-0.1196096E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707364 magnetization      -0.0006405

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.182336426631E+04  energy without entropy=  -0.182336426631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1471
    SETDIJ:  cpu time      1.0119: real time      1.0181
    EDDIAG:  cpu time      0.6381: real time      0.6451
  RMM-DIIS:  cpu time      3.5416: real time      3.5788
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6230: real time      5.6769

 eigenvalue-minimisations  :  3607
 total energy-change (2. order) :-0.3216278E-02  (-0.3076207E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703657 magnetization      -0.0003317

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  0.6527  0.6527

  free energy =  -0.182336748259E+04  energy without entropy=  -0.182336748259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0126: real time      1.0192
    EDDIAG:  cpu time      0.6392: real time      0.6455
  RMM-DIIS:  cpu time      3.2212: real time      3.2694
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3056: real time      5.3702

 eigenvalue-minimisations  :  2738
 total energy-change (2. order) :-0.2559042E-03  (-0.2329063E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710796 magnetization      -0.0001902

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8826
  1.2127  0.8101  0.6250

  free energy =  -0.182336773849E+04  energy without entropy=  -0.182336773849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1471
    SETDIJ:  cpu time      1.0107: real time      1.0172
    EDDIAG:  cpu time      0.6420: real time      0.6487
  RMM-DIIS:  cpu time      2.4354: real time      2.4603
    ORTHCH:  cpu time      0.1374: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3719: real time      4.4127

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.5751829E-04  (-0.5611162E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710796 magnetization      -0.0001902

  free energy =  -0.182336779601E+04  energy without entropy=  -0.182336779601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000   0.000
  238        0.000  -0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      1.7067: real time      1.7205
    FORCOR:  cpu time      1.1890: real time      1.1954
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779601 eV

  energy  without entropy=    -1823.36779601  energy(sigma->0) =    -1823.36779601
 
 d Force = 0.5570954E-06[ 0.374E-06, 0.740E-06]  d Energy = 0.3630048E-05-0.307E-05
 d Force = 0.4265972E-03[ 0.426E-03, 0.427E-03]  d Ewald  = 0.4265975E-03-0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006177    0.002227
  FORCE total and by dimension    0.038566    0.005866
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.965
    WAVPRE:  cpu time      0.4366: real time      0.4961
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135675.37 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6484: real time      0.6534
     LOOP+:  cpu time     33.1519: real time     33.5450


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1609: real time      0.1626
    SETDIJ:  cpu time      1.0339: real time      1.0391
     EDDAV:  cpu time      7.9943: real time      8.0779
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      9.3404: real time      9.4318

 eigenvalue-minimisations  :  4338
 total energy-change (2. order) : 0.4384890E-01  (-0.1003321E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6731427 magnetization       0.0013843

  free energy =  -0.182332388959E+04  energy without entropy=  -0.182332388959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1719: real time      0.1731
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6462: real time      0.6516
  RMM-DIIS:  cpu time      3.2889: real time      3.3168
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0006: real time      0.0315
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4042: real time      5.4769

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) :-0.3466896E-01  (-0.3468637E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702829 magnetization       0.0002987

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5580
  0.5580

  free energy =  -0.182335855855E+04  energy without entropy=  -0.182335855855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      3.6055: real time      3.6379
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6904: real time      5.7364

 eigenvalue-minimisations  :  3615
 total energy-change (2. order) :-0.8170327E-02  (-0.7772526E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6687654 magnetization      -0.0001185

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5775
  0.5775  0.5775

  free energy =  -0.182336672888E+04  energy without entropy=  -0.182336672888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0117: real time      1.0169
    EDDIAG:  cpu time      0.6342: real time      0.6399
  RMM-DIIS:  cpu time      3.0883: real time      3.1162
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1668: real time      5.2088

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.9141965E-03  (-0.8716553E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696490 magnetization      -0.0000921

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7059
  0.7942  0.7942  0.5294

  free energy =  -0.182336764308E+04  energy without entropy=  -0.182336764308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1467
    SETDIJ:  cpu time      1.0150: real time      1.0198
    EDDIAG:  cpu time      0.6385: real time      0.6440
  RMM-DIIS:  cpu time      2.6774: real time      2.7003
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6141: real time      4.6495

 eigenvalue-minimisations  :  2565
 total energy-change (2. order) :-0.1330029E-03  (-0.1315957E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6696490 magnetization      -0.0000921

  free energy =  -0.182336777608E+04  energy without entropy=  -0.182336777608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1473: real time      0.1521
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7114: real time      1.7243
    FORCOR:  cpu time      1.1892: real time      1.1952
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777608 eV

  energy  without entropy=    -1823.36777608  energy(sigma->0) =    -1823.36777608
 
 d Force = 0.5202662E-06[ 0.368E-06, 0.672E-06]  d Energy =-0.1992854E-04 0.204E-04
 d Force = 0.3950874E-03[ 0.394E-03, 0.396E-03]  d Ewald  = 0.3950879E-03-0.524E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2039: real time      1.2105


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006192    0.002228
  FORCE total and by dimension    0.038583    0.005559
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367776  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.977
    WAVPRE:  cpu time      0.4275: real time      0.4988
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135674.93 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.7427: real time      0.7487
     LOOP+:  cpu time     35.8025: real time     36.2112


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1586: real time      0.1602
    SETDIJ:  cpu time      1.0160: real time      1.0211
     EDDAV:  cpu time      5.2323: real time      5.2747
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5576: real time      6.6077

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.6774567E-02  (-0.1681655E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6719286 magnetization       0.0003023

  free energy =  -0.182336086851E+04  energy without entropy=  -0.182336086851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0145: real time      1.0195
    EDDIAG:  cpu time      0.6482: real time      0.6536
  RMM-DIIS:  cpu time      3.3164: real time      3.3443
    ORTHCH:  cpu time      0.1436: real time      0.1450
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1868: real time      0.1879
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      5.4630: real time      5.5050

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.5263824E-02  (-0.5264095E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710473 magnetization       0.0000273

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5774
  0.5774

  free energy =  -0.182336613233E+04  energy without entropy=  -0.182336613233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1717: real time      0.1730
    SETDIJ:  cpu time      1.0158: real time      1.0210
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      3.4069: real time      3.4358
    ORTHCH:  cpu time      0.1410: real time      0.1422
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5237: real time      5.5666

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.1528099E-02  (-0.1485603E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706251 magnetization       0.0000874

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5552
  0.5552  0.5552

  free energy =  -0.182336766043E+04  energy without entropy=  -0.182336766043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.6482: real time      2.6705
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5850: real time      4.6199

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1169506E-03  (-0.1098977E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706251 magnetization       0.0000874

  free energy =  -0.182336777738E+04  energy without entropy=  -0.182336777738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7342: real time      1.7477
    FORCOR:  cpu time      1.1903: real time      1.1962
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777738 eV

  energy  without entropy=    -1823.36777738  energy(sigma->0) =    -1823.36777738
 
 d Force = 0.5052209E-06[ 0.346E-06, 0.665E-06]  d Energy = 0.1302978E-05-0.798E-06
 d Force = 0.3597687E-03[ 0.359E-03, 0.361E-03]  d Ewald  = 0.3597680E-03 0.771E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2047: real time      1.2110


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006292    0.002243
  FORCE total and by dimension    0.038856    0.005502
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367777  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.016
    WAVPRE:  cpu time      0.4395: real time      0.4996
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135674.88 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6241: real time      0.6300
     LOOP+:  cpu time     27.6284: real time     27.9011


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1514
    SETDIJ:  cpu time      1.0141: real time      1.0190
     EDDAV:  cpu time      5.2280: real time      5.2704
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.5442: real time      6.5940

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.9513176E-02  (-0.1481719E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6722928 magnetization      -0.0008444

  free energy =  -0.182335814726E+04  energy without entropy=  -0.182335814726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1664: real time      0.1677
    SETDIJ:  cpu time      1.0147: real time      1.0205
    EDDIAG:  cpu time      0.6461: real time      0.6516
  RMM-DIIS:  cpu time      3.1232: real time      3.1497
    ORTHCH:  cpu time      0.1368: real time      0.1380
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2375: real time      5.2786

 eigenvalue-minimisations  :  3164
 total energy-change (2. order) :-0.6899734E-02  (-0.6900531E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6715223 magnetization      -0.0008758

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  0.5579

  free energy =  -0.182336504699E+04  energy without entropy=  -0.182336504699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6430: real time      0.6484
  RMM-DIIS:  cpu time      3.4888: real time      3.5217
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5745: real time      5.6209

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.2488437E-02  (-0.2438157E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707158 magnetization      -0.0004154

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5387
  0.5387  0.5387

  free energy =  -0.182336753543E+04  energy without entropy=  -0.182336753543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      2.6365: real time      2.6582
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1469: real time      0.1478
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7194: real time      4.7549

 eigenvalue-minimisations  :  2527
 total energy-change (2. order) :-0.2194148E-03  (-0.2103224E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710410 magnetization      -0.0002661

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.7703  0.7703  0.5079

  free energy =  -0.182336775484E+04  energy without entropy=  -0.182336775484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1514
    SETDIJ:  cpu time      1.0118: real time      1.0169
    EDDIAG:  cpu time      0.6405: real time      0.6459
  RMM-DIIS:  cpu time      2.4054: real time      2.4252
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3459: real time      4.3786

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.4700701E-04  (-0.4698041E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710410 magnetization      -0.0002661

  free energy =  -0.182336780185E+04  energy without entropy=  -0.182336780185E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7059: real time      1.7199
    FORCOR:  cpu time      1.1922: real time      1.1982
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780185 eV

  energy  without entropy=    -1823.36780185  energy(sigma->0) =    -1823.36780185
 
 d Force = 0.4836101E-06[ 0.314E-06, 0.653E-06]  d Energy = 0.2446597E-04-0.240E-04
 d Force = 0.3211588E-03[ 0.320E-03, 0.322E-03]  d Ewald  = 0.3211590E-03-0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2040: real time      1.2105


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006149    0.002255
  FORCE total and by dimension    0.039055    0.005539
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367767 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.012
    WAVPRE:  cpu time      0.4342: real time      0.5020
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135675.13 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6903: real time      0.6959
     LOOP+:  cpu time     31.9582: real time     32.3084


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0158: real time      1.0208
     EDDAV:  cpu time      5.4033: real time      5.4497
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1446: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.7141: real time      6.7681

 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.1620072E-01  (-0.1754311E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6715424 magnetization      -0.0008150

  free energy =  -0.182335155412E+04  energy without entropy=  -0.182335155412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1499
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6513: real time      0.6568
  RMM-DIIS:  cpu time      3.1389: real time      3.1684
    ORTHCH:  cpu time      0.1795: real time      0.1813
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1500: real time      0.1516
    MIXING:  cpu time      0.0025: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2851: real time      5.3304

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.1252845E-01  (-0.1253097E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711725 magnetization      -0.0002555

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5226
  0.5226

  free energy =  -0.182336408257E+04  energy without entropy=  -0.182336408257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1655: real time      0.1669
    SETDIJ:  cpu time      1.0181: real time      1.0230
    EDDIAG:  cpu time      0.6388: real time      0.6449
  RMM-DIIS:  cpu time      3.4431: real time      3.4745
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5515: real time      5.5975

 eigenvalue-minimisations  :  3484
 total energy-change (2. order) :-0.3336815E-02  (-0.3191574E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706723 magnetization      -0.0000458

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5450
  0.5450  0.5450

  free energy =  -0.182336741938E+04  energy without entropy=  -0.182336741938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0122: real time      1.0177
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      2.8275: real time      2.8517
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9119: real time      4.9504

 eigenvalue-minimisations  :  2619
 total energy-change (2. order) :-0.3034222E-03  (-0.2779495E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710189 magnetization      -0.0000365

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.7326  0.7326  0.4866

  free energy =  -0.182336772281E+04  energy without entropy=  -0.182336772281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1516
    SETDIJ:  cpu time      0.8958: real time      1.0180
    EDDIAG:  cpu time      0.7585: real time      0.7643
  RMM-DIIS:  cpu time      2.4000: real time      2.4208
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3420: real time      4.4935

 eigenvalue-minimisations  :  2228
 total energy-change (2. order) :-0.7290255E-04  (-0.7068471E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710189 magnetization      -0.0000365

  free energy =  -0.182336779571E+04  energy without entropy=  -0.182336779571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7037: real time      1.7172
    FORCOR:  cpu time      1.1888: real time      1.1950
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779571 eV

  energy  without entropy=    -1823.36779571  energy(sigma->0) =    -1823.36779571
 
 d Force = 0.4589857E-06[ 0.287E-06, 0.631E-06]  d Energy =-0.6141534E-05 0.660E-05
 d Force = 0.2780319E-03[ 0.277E-03, 0.279E-03]  d Ewald  = 0.2780322E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006064    0.002259
  FORCE total and by dimension    0.039133    0.005376
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.006
    WAVPRE:  cpu time      0.4302: real time      0.4941
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135676.75 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6253: real time      0.6302
     LOOP+:  cpu time     32.2743: real time     32.7189


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1475
    SETDIJ:  cpu time      1.0148: real time      1.0199
     EDDAV:  cpu time      5.4645: real time      5.5104
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.7756: real time      6.8291

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.2106683E-01  (-0.1702473E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6730212 magnetization      -0.0000379

  free energy =  -0.182334665598E+04  energy without entropy=  -0.182334665598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1721: real time      0.1749
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6449: real time      0.6504
  RMM-DIIS:  cpu time      3.2064: real time      3.2339
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1482: real time      0.1494
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3263: real time      5.3693

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) :-0.1668243E-01  (-0.1668338E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713246 magnetization      -0.0012153

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5121
  0.5121

  free energy =  -0.182336333841E+04  energy without entropy=  -0.182336333841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6397: real time      0.6451
  RMM-DIIS:  cpu time      3.3592: real time      3.3882
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1459
    MIXING:  cpu time      0.0024: real time      0.0136
    --------------------------------------------
      LOOP:  cpu time      5.4439: real time      5.4979

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.3912929E-02  (-0.3787333E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701326 magnetization      -0.0008373

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5498
  0.5498  0.5498

  free energy =  -0.182336725133E+04  energy without entropy=  -0.182336725133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      2.7437: real time      2.7668
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.8285: real time      4.8654

 eigenvalue-minimisations  :  2599
 total energy-change (2. order) :-0.4724498E-03  (-0.4592615E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704854 magnetization      -0.0005138

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.7023  0.7023  0.4774

  free energy =  -0.182336772378E+04  energy without entropy=  -0.182336772378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0115: real time      1.0172
    EDDIAG:  cpu time      0.6392: real time      0.6446
  RMM-DIIS:  cpu time      2.3569: real time      2.3767
    ORTHCH:  cpu time      0.1731: real time      0.1745
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.3298: real time      4.3633

 eigenvalue-minimisations  :  2151
 total energy-change (2. order) :-0.7168400E-04  (-0.7141753E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704854 magnetization      -0.0005138

  free energy =  -0.182336779547E+04  energy without entropy=  -0.182336779547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1544: real time      0.1553
    FORLOC:  cpu time      0.0619: real time      0.0622
    FORNL :  cpu time      1.7070: real time      1.7201
    FORCOR:  cpu time      1.1894: real time      1.1959
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779547 eV

  energy  without entropy=    -1823.36779547  energy(sigma->0) =    -1823.36779547
 
 d Force = 0.4863510E-06[ 0.358E-06, 0.615E-06]  d Energy =-0.2392408E-06 0.726E-06
 d Force = 0.2319305E-03[ 0.231E-03, 0.233E-03]  d Ewald  = 0.2319304E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005941    0.002261
  FORCE total and by dimension    0.039169    0.005341
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.4382: real time      0.5007
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135678.14 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6375: real time      0.6428
     LOOP+:  cpu time     32.2217: real time     32.5530


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0154: real time      1.0205
     EDDAV:  cpu time      9.6687: real time      9.7663
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time     10.9830: real time     11.0882

 eigenvalue-minimisations  :  6732
 total energy-change (2. order) : 0.1733383E+00  (-0.2349711E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6593239 magnetization      -0.0043204

  free energy =  -0.182319438547E+04  energy without entropy=  -0.182319438547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1498
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6539: real time      0.6595
  RMM-DIIS:  cpu time      3.3537: real time      3.3823
    ORTHCH:  cpu time      0.1384: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4561: real time      5.4988

 eigenvalue-minimisations  :  3455
 total energy-change (2. order) :-0.1428330E+00  (-0.1428507E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6663828 magnetization      -0.0006397

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4906
  0.4906

  free energy =  -0.182333721849E+04  energy without entropy=  -0.182333721849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1495
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6420: real time      0.6473
  RMM-DIIS:  cpu time      3.6658: real time      3.6968
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7556: real time      5.8003

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.2611730E-01  (-0.2334138E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6684478 magnetization       0.0000274

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  0.5704  0.5704

  free energy =  -0.182336333579E+04  energy without entropy=  -0.182336333579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.7253: real time      0.7312
  RMM-DIIS:  cpu time      3.4733: real time      3.5056
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6441: real time      5.6903

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) :-0.3784431E-02  (-0.3493846E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695562 magnetization       0.0001110

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6056
  0.6839  0.6839  0.4491

  free energy =  -0.182336712022E+04  energy without entropy=  -0.182336712022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6493: real time      0.6548
  RMM-DIIS:  cpu time      2.9752: real time      3.0007
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0699: real time      5.1088

 eigenvalue-minimisations  :  2954
 total energy-change (2. order) :-0.5706133E-03  (-0.5475424E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702713 magnetization       0.0000795

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  0.8684  0.8684  0.4800  0.4800

  free energy =  -0.182336769083E+04  energy without entropy=  -0.182336769083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1514
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6406: real time      0.6463
  RMM-DIIS:  cpu time      2.5067: real time      2.5281
    ORTHCH:  cpu time      0.2553: real time      0.2574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5659: real time      4.6014

 eigenvalue-minimisations  :  2385
 total energy-change (2. order) :-0.9304205E-04  (-0.8677118E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702713 magnetization       0.0000795

  free energy =  -0.182336778388E+04  energy without entropy=  -0.182336778388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0483: real time      0.0485
    FORNL :  cpu time      1.7077: real time      1.7217
    FORCOR:  cpu time      1.1897: real time      1.1957
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778388 eV

  energy  without entropy=    -1823.36778388  energy(sigma->0) =    -1823.36778388
 
 d Force = 0.5316567E-06[ 0.369E-06, 0.694E-06]  d Energy =-0.1159270E-04 0.121E-04
 d Force = 0.1834888E-03[ 0.183E-03, 0.184E-03]  d Ewald  = 0.1834887E-03 0.138E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005836    0.002284
  FORCE total and by dimension    0.039568    0.005181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.027
    WAVPRE:  cpu time      0.4380: real time      0.4983
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.55 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6270: real time      0.6319
     LOOP+:  cpu time     42.9763: real time     43.3934


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0158: real time      1.0210
     EDDAV:  cpu time      5.4277: real time      5.4716
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      6.7421: real time      6.7939

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.2496899E-01  (-0.2983247E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717548 magnetization      -0.0005672

  free energy =  -0.182334272184E+04  energy without entropy=  -0.182334272184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1497
    SETDIJ:  cpu time      1.0129: real time      1.0182
    EDDIAG:  cpu time      0.6449: real time      0.6504
  RMM-DIIS:  cpu time      3.2525: real time      3.2798
    ORTHCH:  cpu time      0.1299: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3368: real time      5.3879

 eigenvalue-minimisations  :  3299
 total energy-change (2. order) :-0.1891242E-01  (-0.1890704E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703946 magnetization      -0.0002511

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  0.6263

  free energy =  -0.182336163426E+04  energy without entropy=  -0.182336163426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1618
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6415: real time      0.6472
  RMM-DIIS:  cpu time      3.5451: real time      3.5762
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6415: real time      5.6901

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.5526544E-02  (-0.5396040E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696189 magnetization      -0.0001158

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343  0.6343

  free energy =  -0.182336716080E+04  energy without entropy=  -0.182336716080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0123: real time      1.0167
    EDDIAG:  cpu time      0.6368: real time      0.6421
  RMM-DIIS:  cpu time      2.8605: real time      2.8850
    ORTHCH:  cpu time      0.1388: real time      0.1399
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9430: real time      4.9805

 eigenvalue-minimisations  :  2862
 total energy-change (2. order) :-0.4968396E-03  (-0.4786426E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706413 magnetization      -0.0000677

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8659
  0.9965  0.9965  0.6045

  free energy =  -0.182336765764E+04  energy without entropy=  -0.182336765764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0310: real time      1.0380
    EDDIAG:  cpu time      0.7221: real time      0.7283
  RMM-DIIS:  cpu time      2.5350: real time      2.5569
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5726: real time      4.6098

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.1267231E-03  (-0.1257224E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706413 magnetization      -0.0000677

  free energy =  -0.182336778437E+04  energy without entropy=  -0.182336778437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7097: real time      1.7236
    FORCOR:  cpu time      1.1906: real time      1.1962
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778437 eV

  energy  without entropy=    -1823.36778437  energy(sigma->0) =    -1823.36778437
 
 d Force = 0.5811560E-06[ 0.431E-06, 0.731E-06]  d Energy = 0.4903341E-06 0.908E-07
 d Force = 0.1301821E-03[ 0.129E-03, 0.131E-03]  d Ewald  = 0.1301823E-03-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2062: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005782    0.002281
  FORCE total and by dimension    0.039510    0.005027
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.013
    WAVPRE:  cpu time      0.4323: real time      0.4956
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135679.17 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6268: real time      0.6317
     LOOP+:  cpu time     32.7074: real time     33.0331


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0173: real time      1.0220
     EDDAV:  cpu time      7.1203: real time      7.1768
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1481: real time      0.1491
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.4394: real time      8.5031

 eigenvalue-minimisations  :  4626
 total energy-change (2. order) : 0.6833419E-01  (-0.4070003E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6735841 magnetization       0.0008094

  free energy =  -0.182329932345E+04  energy without entropy=  -0.182329932345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6511: real time      0.6565
  RMM-DIIS:  cpu time      3.2813: real time      3.3094
    ORTHCH:  cpu time      0.1413: real time      0.1426
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3813: real time      5.4232

 eigenvalue-minimisations  :  3364
 total energy-change (2. order) :-0.5702228E-01  (-0.5705088E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706214 magnetization      -0.0018760

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5078
  0.5078

  free energy =  -0.182335634573E+04  energy without entropy=  -0.182335634573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6390: real time      0.6444
  RMM-DIIS:  cpu time      3.4739: real time      3.5042
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5591: real time      5.6025

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.9252922E-02  (-0.8524681E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6691157 magnetization      -0.0021369

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406  0.6406

  free energy =  -0.182336559865E+04  energy without entropy=  -0.182336559865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0316: real time      1.0385
    EDDIAG:  cpu time      0.7175: real time      0.7232
  RMM-DIIS:  cpu time      3.0590: real time      3.0867
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2404: real time      5.2838

 eigenvalue-minimisations  :  3073
 total energy-change (2. order) :-0.1912957E-02  (-0.1857041E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6697858 magnetization      -0.0013627

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7242
  0.8299  0.8299  0.5128

  free energy =  -0.182336751161E+04  energy without entropy=  -0.182336751161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1766: real time      0.1778
    SETDIJ:  cpu time      1.0128: real time      1.0174
    EDDIAG:  cpu time      0.6415: real time      0.6470
  RMM-DIIS:  cpu time      2.6268: real time      2.6501
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7434: real time      4.7806

 eigenvalue-minimisations  :  2585
 total energy-change (2. order) :-0.2489152E-03  (-0.2470385E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709024 magnetization      -0.0008279

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8773
  1.1710  1.1710  0.5835  0.5835

  free energy =  -0.182336776052E+04  energy without entropy=  -0.182336776052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.6426: real time      0.6479
  RMM-DIIS:  cpu time      2.4213: real time      2.4418
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3637: real time      4.3965

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.4480915E-04  (-0.4490410E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709024 magnetization      -0.0008279

  free energy =  -0.182336780533E+04  energy without entropy=  -0.182336780533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.001  -0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1426
    FORLOC:  cpu time      0.0503: real time      0.0504
    FORNL :  cpu time      1.7047: real time      1.7179
    FORCOR:  cpu time      1.1891: real time      1.1946
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780533 eV

  energy  without entropy=    -1823.36780533  energy(sigma->0) =    -1823.36780533
 
 d Force = 0.6571219E-06[ 0.510E-06, 0.804E-06]  d Energy = 0.2096553E-04-0.203E-04
 d Force = 0.7710503E-04[ 0.765E-04, 0.777E-04]  d Ewald  = 0.7710450E-04 0.524E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2076: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005577    0.002287
  FORCE total and by dimension    0.039616    0.004886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367768 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.028
    WAVPRE:  cpu time      0.4633: real time      0.5369
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135679.56 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6292: real time      0.6342
     LOOP+:  cpu time     39.2284: real time     39.6074


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0155: real time      1.0203
     EDDAV:  cpu time      5.1367: real time      5.1789
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      6.4486: real time      6.4981

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.9291907E-02  (-0.3374451E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6713112 magnetization      -0.0015600

  free energy =  -0.182335846862E+04  energy without entropy=  -0.182335846862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1507
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6451: real time      0.6505
  RMM-DIIS:  cpu time      3.1953: real time      3.2226
    ORTHCH:  cpu time      0.2064: real time      0.2077
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.1531: real time      0.1541
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3694: real time      5.4102

 eigenvalue-minimisations  :  3212
 total energy-change (2. order) :-0.7675144E-02  (-0.7675196E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703770 magnetization      -0.0009213

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5699
  0.5699

  free energy =  -0.182336614376E+04  energy without entropy=  -0.182336614376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0133: real time      1.0178
    EDDIAG:  cpu time      0.6384: real time      0.6437
  RMM-DIIS:  cpu time      3.0823: real time      3.1092
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1661: real time      5.2059

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1434350E-02  (-0.1351256E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705392 magnetization      -0.0004562

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5513
  0.5513  0.5513

  free energy =  -0.182336757811E+04  energy without entropy=  -0.182336757811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.6380: real time      0.6433
  RMM-DIIS:  cpu time      2.4736: real time      2.4954
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4100: real time      4.4440

 eigenvalue-minimisations  :  2294
 total energy-change (2. order) :-0.1895171E-03  (-0.1713961E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705392 magnetization      -0.0004562

  free energy =  -0.182336776763E+04  energy without entropy=  -0.182336776763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1437: real time      0.1449
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7598: real time      1.7730
    FORCOR:  cpu time      1.1910: real time      1.1966
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776763 eV

  energy  without entropy=    -1823.36776763  energy(sigma->0) =    -1823.36776763
 
 d Force = 0.8036517E-06[ 0.706E-06, 0.901E-06]  d Energy =-0.3770521E-04 0.385E-04
 d Force = 0.2432669E-04[ 0.237E-04, 0.249E-04]  d Ewald  = 0.2432692E-04-0.226E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5082: real time      1.5158


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005457    0.002272
  FORCE total and by dimension    0.039358    0.004742
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.4823: real time      0.4836

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367768  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367729 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
    WAVPRE:  cpu time     12.7562: real time     13.2569
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135679.62 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6650: real time      0.6704
     LOOP+:  cpu time     40.0656: real time     40.7827


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1761: real time      0.1777
    SETDIJ:  cpu time      1.0188: real time      1.0237
     EDDAV:  cpu time      6.8664: real time      6.9259
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.2120: real time      8.2789

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.3981706E-01  (-0.2173245E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6705762 magnetization       0.0005217

  free energy =  -0.182332776105E+04  energy without entropy=  -0.182332776105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1840: real time      0.1854
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.2353: real time      3.2637
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1460: real time      0.1470
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3692: real time      5.4112

 eigenvalue-minimisations  :  3302
 total energy-change (2. order) :-0.3136732E-01  (-0.3137053E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700320 magnetization      -0.0007167

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4987
  0.4987

  free energy =  -0.182335912837E+04  energy without entropy=  -0.182335912837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1475
    SETDIJ:  cpu time      1.0137: real time      1.0182
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      3.4883: real time      3.5225
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1434: real time      0.1443
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5708: real time      5.6184

 eigenvalue-minimisations  :  3441
 total energy-change (2. order) :-0.7628963E-02  (-0.7298589E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6694355 magnetization      -0.0007301

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5237
  0.5237  0.5237

  free energy =  -0.182336675733E+04  energy without entropy=  -0.182336675733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1719
    SETDIJ:  cpu time      1.0142: real time      1.0189
    EDDIAG:  cpu time      0.6388: real time      0.6441
  RMM-DIIS:  cpu time      2.8332: real time      2.8587
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9248: real time      4.9819

 eigenvalue-minimisations  :  2837
 total energy-change (2. order) :-0.9133337E-03  (-0.8789518E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700113 magnetization      -0.0005229

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5876
  0.6624  0.6624  0.4381

  free energy =  -0.182336767066E+04  energy without entropy=  -0.182336767066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6368: real time      0.6422
  RMM-DIIS:  cpu time      2.4668: real time      2.4882
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4011: real time      4.4348

 eigenvalue-minimisations  :  2347
 total energy-change (2. order) :-0.1224627E-03  (-0.1203287E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700113 magnetization      -0.0005229

  free energy =  -0.182336779313E+04  energy without entropy=  -0.182336779313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7430: real time      1.7613
    FORCOR:  cpu time      1.1711: real time      1.2093
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779313 eV

  energy  without entropy=    -1823.36779313  energy(sigma->0) =    -1823.36779313
 
 d Force = 0.9859036E-06[ 0.868E-06, 0.110E-05]  d Energy = 0.2550017E-04-0.245E-04
 d Force =-0.2946641E-04[-0.300E-04,-0.289E-04]  d Ewald  =-0.2946616E-04-0.255E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005318    0.002270
  FORCE total and by dimension    0.039323    0.004561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.022
    WAVPRE:  cpu time      0.4363: real time      0.5000
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135679.84 KBytes
  max/ min on nodes  :       7003.92       4276.17

    ORTHCH:  cpu time      0.6279: real time      0.6331
     LOOP+:  cpu time     33.9696: real time     34.3716


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1471
    SETDIJ:  cpu time      1.0172: real time      1.0219
     EDDAV:  cpu time      7.3667: real time      7.4285
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1495: real time      0.1504
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.6823: real time      8.7514

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.1544427E+00  (-0.2568345E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6723343 magnetization       0.0002446

  free energy =  -0.182321322795E+04  energy without entropy=  -0.182321322795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6518: real time      0.6573
  RMM-DIIS:  cpu time      3.3289: real time      3.3571
    ORTHCH:  cpu time      0.1432: real time      0.1442
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1499: real time      0.1510
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4384: real time      5.4801

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) :-0.1267374E+00  (-0.1267524E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6687125 magnetization      -0.0037258

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4832
  0.4832

  free energy =  -0.182333996539E+04  energy without entropy=  -0.182333996539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0126: real time      1.0172
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      3.5026: real time      3.5332
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1501: real time      0.1512
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5921: real time      5.6361

 eigenvalue-minimisations  :  3556
 total energy-change (2. order) :-0.2360291E-01  (-0.2042954E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6672478 magnetization      -0.0030757

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5443
  0.5443  0.5443

  free energy =  -0.182336356830E+04  energy without entropy=  -0.182336356830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0127: real time      1.0173
    EDDIAG:  cpu time      0.6394: real time      0.6448
  RMM-DIIS:  cpu time      3.0554: real time      3.0810
    ORTHCH:  cpu time      0.1387: real time      0.1398
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1466: real time      0.1474
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1435: real time      5.1822

 eigenvalue-minimisations  :  3009
 total energy-change (2. order) :-0.3660904E-02  (-0.3440644E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6683779 magnetization      -0.0022631

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  0.6712  0.6712  0.4448

  free energy =  -0.182336722921E+04  energy without entropy=  -0.182336722921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0179: real time      1.0229
    EDDIAG:  cpu time      0.7445: real time      0.7620
  RMM-DIIS:  cpu time      2.7023: real time      2.7254
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8984: real time      4.9472

 eigenvalue-minimisations  :  2645
 total energy-change (2. order) :-0.4949942E-03  (-0.4804358E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6693930 magnetization      -0.0015458

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.9121  0.9121  0.4894  0.4894

  free energy =  -0.182336772420E+04  energy without entropy=  -0.182336772420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0128: real time      1.0175
    EDDIAG:  cpu time      0.6466: real time      0.6524
  RMM-DIIS:  cpu time      2.3581: real time      2.3785
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3023: real time      4.3354

 eigenvalue-minimisations  :  2258
 total energy-change (2. order) :-0.7153529E-04  (-0.6765528E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6693930 magnetization      -0.0015458

  free energy =  -0.182336779574E+04  energy without entropy=  -0.182336779574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.001
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7074: real time      1.7203
    FORCOR:  cpu time      1.2102: real time      1.2162
    FORHAR:  cpu time      0.0620: real time      0.0622
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779574 eV

  energy  without entropy=    -1823.36779574  energy(sigma->0) =    -1823.36779574
 
 d Force = 0.1139529E-05[ 0.999E-06, 0.128E-05]  d Energy = 0.2610068E-05-0.147E-05
 d Force =-0.8295075E-04[-0.834E-04,-0.825E-04]  d Ewald  =-0.8295049E-04-0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2045: real time      1.2105


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005100    0.002278
  FORCE total and by dimension    0.039453    0.004387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.042 BETA=-1.051
    WAVPRE:  cpu time      0.4336: real time      0.4952
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135680.48 KBytes
  max/ min on nodes  :       7003.98       4276.17

    ORTHCH:  cpu time      0.6275: real time      0.6325
     LOOP+:  cpu time     39.5713: real time     39.9616


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1502
    SETDIJ:  cpu time      1.0149: real time      1.0197
     EDDAV:  cpu time      7.3683: real time      7.4278
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.6836: real time      8.7504

 eigenvalue-minimisations  :  4878
 total energy-change (2. order) : 0.5270454E-01  (-0.3497093E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6680641 magnetization      -0.0051727

  free energy =  -0.182331501966E+04  energy without entropy=  -0.182331501966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1684
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6514: real time      0.6570
  RMM-DIIS:  cpu time      3.3558: real time      3.3852
    ORTHCH:  cpu time      0.1449: real time      0.1463
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4615: real time      5.5243

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.4291227E-01  (-0.4291087E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6687515 magnetization      -0.0017979

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5582
  0.5582

  free energy =  -0.182335793194E+04  energy without entropy=  -0.182335793194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0110: real time      1.0182
    EDDIAG:  cpu time      0.6867: real time      0.6960
  RMM-DIIS:  cpu time      3.5333: real time      3.5692
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6635: real time      5.7192

 eigenvalue-minimisations  :  3611
 total energy-change (2. order) :-0.8615453E-02  (-0.7968086E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691363 magnetization      -0.0004636

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6027
  0.6027  0.6027

  free energy =  -0.182336654739E+04  energy without entropy=  -0.182336654739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0125: real time      1.0170
    EDDIAG:  cpu time      0.6522: real time      0.6580
  RMM-DIIS:  cpu time      3.0190: real time      3.0454
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1165: real time      5.1564

 eigenvalue-minimisations  :  3021
 total energy-change (2. order) :-0.1075063E-02  (-0.1003022E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701443 magnetization      -0.0001971

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7459
  0.8459  0.8459  0.5458

  free energy =  -0.182336762245E+04  energy without entropy=  -0.182336762245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6550: real time      0.6604
  RMM-DIIS:  cpu time      2.6139: real time      2.6363
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5667: real time      4.6016

 eigenvalue-minimisations  :  2482
 total energy-change (2. order) :-0.1578454E-03  (-0.1532375E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6701443 magnetization      -0.0001971

  free energy =  -0.182336778030E+04  energy without entropy=  -0.182336778030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0498: real time      0.0503
    FORNL :  cpu time      1.7039: real time      1.7182
    FORCOR:  cpu time      1.2206: real time      1.2263
    FORHAR:  cpu time      0.0695: real time      0.0697
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778030 eV

  energy  without entropy=    -1823.36778030  energy(sigma->0) =    -1823.36778030
 
 d Force = 0.1319393E-05[ 0.120E-05, 0.144E-05]  d Energy =-0.1544077E-04 0.168E-04
 d Force =-0.1342630E-03[-0.135E-03,-0.134E-03]  d Ewald  =-0.1342632E-03 0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2392: real time      1.2456


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005077    0.002228
  FORCE total and by dimension    0.038598    0.004181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367780  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367738 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.4341: real time      0.5061
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135681.50 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6256: real time      0.6305
     LOOP+:  cpu time     35.0320: real time     35.4083


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1496
    SETDIJ:  cpu time      1.0180: real time      1.0228
     EDDAV:  cpu time      5.1883: real time      5.2316
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.5033: real time      6.5539

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.8222849E-02  (-0.2485619E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6743383 magnetization       0.0019795

  free energy =  -0.182335939960E+04  energy without entropy=  -0.182335939960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6495: real time      0.6549
  RMM-DIIS:  cpu time      3.4264: real time      3.4581
    ORTHCH:  cpu time      0.1478: real time      0.1489
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5345: real time      5.5794

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) :-0.6409997E-02  (-0.6408175E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6718752 magnetization       0.0007399

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6588
  0.6588

  free energy =  -0.182336580960E+04  energy without entropy=  -0.182336580960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      3.3954: real time      3.4262
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4776: real time      5.5217

 eigenvalue-minimisations  :  3439
 total energy-change (2. order) :-0.1789539E-02  (-0.1723178E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707133 magnetization       0.0002864

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432  0.6432

  free energy =  -0.182336759914E+04  energy without entropy=  -0.182336759914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6348: real time      0.6405
  RMM-DIIS:  cpu time      2.6518: real time      2.6749
    ORTHCH:  cpu time      0.1851: real time      0.1863
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6320: real time      4.6678

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.1723376E-03  (-0.1622478E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6707133 magnetization       0.0002864

  free energy =  -0.182336777147E+04  energy without entropy=  -0.182336777147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1664: real time      0.1672
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7194: real time      1.7333
    FORCOR:  cpu time      1.1898: real time      1.1954
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777147 eV

  energy  without entropy=    -1823.36777147  energy(sigma->0) =    -1823.36777147
 
 d Force = 0.1534920E-05[ 0.144E-05, 0.163E-05]  d Energy =-0.8821356E-05 0.104E-04
 d Force =-0.1820073E-03[-0.182E-03,-0.182E-03]  d Ewald  =-0.1820074E-03 0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004980    0.002190
  FORCE total and by dimension    0.037925    0.004072
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367771  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367728 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.977
    WAVPRE:  cpu time      0.4395: real time      0.4909
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135681.82 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6977: real time      0.7028
     LOOP+:  cpu time     27.7557: real time     28.0194


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1728: real time      0.1744
    SETDIJ:  cpu time      1.0179: real time      1.0226
     EDDAV:  cpu time      5.1224: real time      5.1626
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4604: real time      6.5078

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) : 0.1611881E-01  (-0.1482505E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721442 magnetization      -0.0002450

  free energy =  -0.182335148032E+04  energy without entropy=  -0.182335148032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1792
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6457: real time      0.6512
  RMM-DIIS:  cpu time      3.1920: real time      3.2198
    ORTHCH:  cpu time      0.1400: real time      0.1415
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2879: real time      5.3593

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) :-0.1235833E-01  (-0.1235828E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709699 magnetization       0.0001764

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5539
  0.5539

  free energy =  -0.182336383865E+04  energy without entropy=  -0.182336383865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1836: real time      0.1873
    SETDIJ:  cpu time      1.0134: real time      1.0181
    EDDIAG:  cpu time      0.7620: real time      0.7684
  RMM-DIIS:  cpu time      3.4437: real time      3.4747
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6877: real time      5.7354

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.3541352E-02  (-0.3420781E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6699203 magnetization       0.0001814

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5402
  0.5402  0.5402

  free energy =  -0.182336738000E+04  energy without entropy=  -0.182336738000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6360: real time      0.6415
  RMM-DIIS:  cpu time      2.8166: real time      2.8407
    ORTHCH:  cpu time      0.1417: real time      0.1445
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9049: real time      4.9441

 eigenvalue-minimisations  :  2717
 total energy-change (2. order) :-0.3512967E-03  (-0.3346678E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704763 magnetization       0.0001022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.7469  0.7469  0.4973

  free energy =  -0.182336773130E+04  energy without entropy=  -0.182336773130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0126: real time      1.0171
    EDDIAG:  cpu time      0.7198: real time      0.7255
  RMM-DIIS:  cpu time      2.4001: real time      2.4205
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4160: real time      4.4489

 eigenvalue-minimisations  :  2218
 total energy-change (2. order) :-0.7063345E-04  (-0.7001784E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6704763 magnetization       0.0001022

  free energy =  -0.182336780193E+04  energy without entropy=  -0.182336780193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
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  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
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  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
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  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
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  156        0.000  -0.000   0.000  -0.000
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  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
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  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
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  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
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  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1418
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      1.7094: real time      1.7230
    FORCOR:  cpu time      1.2159: real time      1.2215
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780193 eV

  energy  without entropy=    -1823.36780193  energy(sigma->0) =    -1823.36780193
 
 d Force = 0.1738227E-05[ 0.162E-05, 0.186E-05]  d Energy = 0.3045797E-04-0.287E-04
 d Force =-0.2286535E-03[-0.229E-03,-0.228E-03]  d Ewald  =-0.2286532E-03-0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2147


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004727    0.002150
  FORCE total and by dimension    0.037234    0.003801
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367802  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.009
    WAVPRE:  cpu time      0.4303: real time      0.5294
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135682.10 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6273: real time      0.6323
     LOOP+:  cpu time     32.2510: real time     32.6246


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1504
    SETDIJ:  cpu time      1.0156: real time      1.0204
     EDDAV:  cpu time      5.2577: real time      5.3002
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1477: real time      0.1486
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.5739: real time      6.6235

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) : 0.1114039E-01  (-0.2292420E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6724122 magnetization       0.0003622

  free energy =  -0.182335659090E+04  energy without entropy=  -0.182335659090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1508
    SETDIJ:  cpu time      1.0127: real time      1.0173
    EDDIAG:  cpu time      0.6496: real time      0.6550
  RMM-DIIS:  cpu time      3.1838: real time      3.2150
    ORTHCH:  cpu time      0.1430: real time      0.1444
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2873: real time      5.3319

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.8347925E-02  (-0.8349816E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712401 magnetization      -0.0001076

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5481
  0.5481

  free energy =  -0.182336493883E+04  energy without entropy=  -0.182336493883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0140: real time      1.0186
    EDDIAG:  cpu time      0.6372: real time      0.6429
  RMM-DIIS:  cpu time      3.4232: real time      3.4545
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5090: real time      5.5538

 eigenvalue-minimisations  :  3455
 total energy-change (2. order) :-0.2609888E-02  (-0.2492157E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703724 magnetization      -0.0000690

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5323
  0.5323  0.5323

  free energy =  -0.182336754872E+04  energy without entropy=  -0.182336754872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6427: real time      0.6482
  RMM-DIIS:  cpu time      2.5959: real time      2.6192
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.6874: real time      4.7242

 eigenvalue-minimisations  :  2465
 total energy-change (2. order) :-0.2113564E-03  (-0.1913792E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708450 magnetization      -0.0000611

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6707
  0.7570  0.7570  0.4982

  free energy =  -0.182336776007E+04  energy without entropy=  -0.182336776007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1779: real time      0.1792
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6416: real time      0.6472
  RMM-DIIS:  cpu time      2.3424: real time      2.3623
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3125: real time      4.3453

 eigenvalue-minimisations  :  2130
 total energy-change (2. order) :-0.5222337E-04  (-0.5098584E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6708450 magnetization      -0.0000611

  free energy =  -0.182336781230E+04  energy without entropy=  -0.182336781230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1440
    FORLOC:  cpu time      0.0601: real time      0.0603
    FORNL :  cpu time      1.7740: real time      1.7879
    FORCOR:  cpu time      1.1851: real time      1.2081
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781230 eV

  energy  without entropy=    -1823.36781230  energy(sigma->0) =    -1823.36781230
 
 d Force = 0.1926078E-05[ 0.182E-05, 0.203E-05]  d Energy = 0.1036497E-04-0.844E-05
 d Force =-0.2732734E-03[-0.274E-03,-0.273E-03]  d Ewald  =-0.2732737E-03 0.313E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004562    0.002109
  FORCE total and by dimension    0.036526    0.003594
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
    WAVPRE:  cpu time      0.4318: real time      0.5004
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135682.14 KBytes
  max/ min on nodes  :       7004.05       4276.17

    ORTHCH:  cpu time      0.6261: real time      0.6310
     LOOP+:  cpu time     31.9107: real time     32.2763


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1587
    SETDIJ:  cpu time      1.0159: real time      1.0208
     EDDAV:  cpu time      6.4925: real time      6.5449
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.8140: real time      7.8740

 eigenvalue-minimisations  :  4236
 total energy-change (2. order) : 0.2973672E-01  (-0.8346848E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6693266 magnetization       0.0036137

  free energy =  -0.182333802335E+04  energy without entropy=  -0.182333802335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.2094
    SETDIJ:  cpu time      1.0177: real time      1.0262
    EDDIAG:  cpu time      0.6463: real time      0.6517
  RMM-DIIS:  cpu time      3.1921: real time      3.2202
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2914: real time      5.3958

 eigenvalue-minimisations  :  3269
 total energy-change (2. order) :-0.2329120E-01  (-0.2329450E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700686 magnetization       0.0015296

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5121
  0.5121

  free energy =  -0.182336131455E+04  energy without entropy=  -0.182336131455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6376: real time      0.6431
  RMM-DIIS:  cpu time      3.3780: real time      3.4124
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1433: real time      0.1442
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4599: real time      5.5075

 eigenvalue-minimisations  :  3412
 total energy-change (2. order) :-0.5785914E-02  (-0.5392827E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6702700 magnetization       0.0005021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5439
  0.5439  0.5439

  free energy =  -0.182336710046E+04  energy without entropy=  -0.182336710046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6337: real time      0.6392
  RMM-DIIS:  cpu time      2.7436: real time      2.7669
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8222: real time      4.8591

 eigenvalue-minimisations  :  2684
 total energy-change (2. order) :-0.5629033E-03  (-0.4951005E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707874 magnetization       0.0002258

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.7108  0.7108  0.4684

  free energy =  -0.182336766337E+04  energy without entropy=  -0.182336766337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0129: real time      1.0177
    EDDIAG:  cpu time      0.7276: real time      0.7335
  RMM-DIIS:  cpu time      2.4794: real time      2.5004
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5039: real time      4.5377

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.1293568E-03  (-0.1229369E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707874 magnetization       0.0002258

  free energy =  -0.182336779272E+04  energy without entropy=  -0.182336779272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7190: real time      1.7321
    FORCOR:  cpu time      1.1936: real time      1.1995
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779272 eV

  energy  without entropy=    -1823.36779272  energy(sigma->0) =    -1823.36779272
 
 d Force = 0.2096759E-05[ 0.197E-05, 0.223E-05]  d Energy =-0.1957292E-04 0.217E-04
 d Force =-0.3142716E-03[-0.315E-03,-0.314E-03]  d Ewald  =-0.3142716E-03 0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004435    0.002062
  FORCE total and by dimension    0.035718    0.003455
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000049
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.4309: real time      0.4899
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135681.95 KBytes
  max/ min on nodes  :       7004.23       4276.17

    ORTHCH:  cpu time      0.6262: real time      0.6311
     LOOP+:  cpu time     33.3759: real time     33.7632


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0156: real time      1.0204
     EDDAV:  cpu time      5.2626: real time      5.3302
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.5747: real time      6.6496

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.4535363E-02  (-0.8926144E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6720237 magnetization       0.0003702

  free energy =  -0.182336312800E+04  energy without entropy=  -0.182336312800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6498: real time      0.6552
  RMM-DIIS:  cpu time      3.1551: real time      3.1822
    ORTHCH:  cpu time      0.1386: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2516: real time      5.2923

 eigenvalue-minimisations  :  3215
 total energy-change (2. order) :-0.3617762E-02  (-0.3615424E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6711967 magnetization       0.0000083

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6207
  0.6207

  free energy =  -0.182336674577E+04  energy without entropy=  -0.182336674577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6372: real time      0.6426
  RMM-DIIS:  cpu time      3.3359: real time      3.3657
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4193: real time      5.4624

 eigenvalue-minimisations  :  3299
 total energy-change (2. order) :-0.9598229E-03  (-0.9273326E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707775 magnetization      -0.0000326

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327  0.6327

  free energy =  -0.182336770559E+04  energy without entropy=  -0.182336770559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1699: real time      0.1713
    SETDIJ:  cpu time      1.0124: real time      1.0171
    EDDIAG:  cpu time      0.6435: real time      0.6489
  RMM-DIIS:  cpu time      2.5018: real time      2.5231
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.4658: real time      4.4996

 eigenvalue-minimisations  :  2329
 total energy-change (2. order) :-0.9570162E-04  (-0.9038065E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6707775 magnetization      -0.0000326

  free energy =  -0.182336780129E+04  energy without entropy=  -0.182336780129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1436
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7060: real time      1.7193
    FORCOR:  cpu time      1.1903: real time      1.1960
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780129 eV

  energy  without entropy=    -1823.36780129  energy(sigma->0) =    -1823.36780129
 
 d Force = 0.2241710E-05[ 0.212E-05, 0.236E-05]  d Energy = 0.8566494E-05-0.632E-05
 d Force =-0.3523011E-03[-0.353E-03,-0.352E-03]  d Ewald  =-0.3523009E-03-0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004294    0.002006
  FORCE total and by dimension    0.034751    0.003258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
    WAVPRE:  cpu time      0.4336: real time      0.5097
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135682.61 KBytes
  max/ min on nodes  :       7004.23       4276.17

    ORTHCH:  cpu time      0.6286: real time      0.6340
     LOOP+:  cpu time     27.1832: real time     27.4960


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0159: real time      1.0207
     EDDAV:  cpu time      6.7551: real time      6.8145
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.0676: real time      8.1344

 eigenvalue-minimisations  :  4398
 total energy-change (2. order) : 0.3227316E-01  (-0.1798181E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703051 magnetization       0.0012827

  free energy =  -0.182333543243E+04  energy without entropy=  -0.182333543243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1703
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6511: real time      0.6567
  RMM-DIIS:  cpu time      3.1685: real time      3.1959
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1480
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2667: real time      5.3297

 eigenvalue-minimisations  :  3257
 total energy-change (2. order) :-0.2618552E-01  (-0.2619028E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702761 magnetization      -0.0001953

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5316
  0.5316

  free energy =  -0.182336161795E+04  energy without entropy=  -0.182336161795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6389: real time      0.6444
  RMM-DIIS:  cpu time      3.3647: real time      3.3948
    ORTHCH:  cpu time      0.1446: real time      0.1456
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4561: real time      5.4998

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.5391675E-02  (-0.5064149E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701883 magnetization      -0.0005352

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  0.5704  0.5704

  free energy =  -0.182336700963E+04  energy without entropy=  -0.182336700963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6406: real time      0.6462
  RMM-DIIS:  cpu time      3.9706: real time      4.0093
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.0570: real time      6.1094

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.7003952E-03  (-0.6602222E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706847 magnetization      -0.0003786

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.7265  0.7265  0.4897

  free energy =  -0.182336771002E+04  energy without entropy=  -0.182336771002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6409: real time      0.6463
  RMM-DIIS:  cpu time      2.4651: real time      2.4858
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4056: real time      4.4389

 eigenvalue-minimisations  :  2332
 total energy-change (2. order) :-0.9921560E-04  (-0.9643725E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706847 magnetization      -0.0003786

  free energy =  -0.182336780924E+04  energy without entropy=  -0.182336780924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7058: real time      1.7190
    FORCOR:  cpu time      1.1894: real time      1.1959
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780924 eV

  energy  without entropy=    -1823.36780924  energy(sigma->0) =    -1823.36780924
 
 d Force = 0.2318516E-05[ 0.214E-05, 0.250E-05]  d Energy = 0.7945098E-05-0.563E-05
 d Force =-0.3859920E-03[-0.386E-03,-0.386E-03]  d Ewald  =-0.3859926E-03 0.604E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2075: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004267    0.001951
  FORCE total and by dimension    0.033784    0.002976
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.14E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.4436: real time      0.5361
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135684.10 KBytes
  max/ min on nodes  :       7004.36       4276.17

    ORTHCH:  cpu time      0.6244: real time      0.6305
     LOOP+:  cpu time     34.7308: real time     35.6233


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1621
    SETDIJ:  cpu time      1.0248: real time      1.0301
     EDDAV:  cpu time      5.4916: real time      5.5425
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.8264: real time      6.8851

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1182859E-01  (-0.2091398E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709650 magnetization       0.0005174

  free energy =  -0.182335588143E+04  energy without entropy=  -0.182335588143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0133: real time      1.0188
    EDDIAG:  cpu time      0.6477: real time      0.6535
  RMM-DIIS:  cpu time      3.1328: real time      3.1596
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1488: real time      0.1499
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2313: real time      5.2727

 eigenvalue-minimisations  :  3191
 total energy-change (2. order) :-0.9655286E-02  (-0.9654219E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708066 magnetization      -0.0003007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5500
  0.5500

  free energy =  -0.182336553672E+04  energy without entropy=  -0.182336553672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1472
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6414: real time      0.6468
  RMM-DIIS:  cpu time      3.2744: real time      3.3068
    ORTHCH:  cpu time      0.1375: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3598: real time      5.4069

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.1978432E-02  (-0.1888448E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705172 magnetization      -0.0003284

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5985
  0.5985  0.5985

  free energy =  -0.182336751515E+04  energy without entropy=  -0.182336751515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2063: real time      0.2077
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6363: real time      0.6419
  RMM-DIIS:  cpu time      2.5633: real time      2.5858
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1472
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7045: real time      4.7417

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.2580272E-03  (-0.2454015E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709840 magnetization      -0.0002241

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  0.8644  0.8644  0.5449

  free energy =  -0.182336777318E+04  energy without entropy=  -0.182336777318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1513
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      2.2722: real time      2.2916
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2121: real time      4.2448

 eigenvalue-minimisations  :  2082
 total energy-change (2. order) :-0.4647004E-04  (-0.4568400E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709840 magnetization      -0.0002241

  free energy =  -0.182336781965E+04  energy without entropy=  -0.182336781965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7040: real time      1.7206
    FORCOR:  cpu time      1.1904: real time      1.1964
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781965 eV

  energy  without entropy=    -1823.36781965  energy(sigma->0) =    -1823.36781965
 
 d Force = 0.2350211E-05[ 0.220E-05, 0.250E-05]  d Energy = 0.1041178E-04-0.806E-05
 d Force =-0.4147159E-03[-0.415E-03,-0.414E-03]  d Ewald  =-0.4147154E-03-0.437E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2047: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004024    0.001875
  FORCE total and by dimension    0.032481    0.002893
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.976
    WAVPRE:  cpu time     12.5141: real time     13.0021
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135684.37 KBytes
  max/ min on nodes  :       7004.42       4276.17

    ORTHCH:  cpu time      0.6255: real time      0.6307
     LOOP+:  cpu time     43.8783: real time     44.6323


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1489
    SETDIJ:  cpu time      1.0166: real time      1.0217
     EDDAV:  cpu time      5.7463: real time      5.7953
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0040: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      7.0616: real time      7.1185

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.3536001E-01  (-0.2754303E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6742390 magnetization      -0.0002327

  free energy =  -0.182333241317E+04  energy without entropy=  -0.182333241317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1501: real time      0.1512
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6630: real time      0.6685
  RMM-DIIS:  cpu time      3.1481: real time      3.1752
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2613: real time      5.3020

 eigenvalue-minimisations  :  3249
 total energy-change (2. order) :-0.2753542E-01  (-0.2755130E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710092 magnetization      -0.0002278

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5232
  0.5232

  free energy =  -0.182335994859E+04  energy without entropy=  -0.182335994859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6407: real time      0.6461
  RMM-DIIS:  cpu time      3.5325: real time      3.5680
    ORTHCH:  cpu time      0.1414: real time      0.1425
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6238: real time      5.6730

 eigenvalue-minimisations  :  3518
 total energy-change (2. order) :-0.6913044E-02  (-0.6732254E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6688983 magnetization      -0.0001457

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5272
  0.5272  0.5272

  free energy =  -0.182336686164E+04  energy without entropy=  -0.182336686164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1470
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.9649: real time      2.9898
    ORTHCH:  cpu time      0.1361: real time      0.1371
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0472: real time      5.0860

 eigenvalue-minimisations  :  2935
 total energy-change (2. order) :-0.8161504E-03  (-0.8028049E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695418 magnetization      -0.0001929

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5946
  0.6669  0.6669  0.4500

  free energy =  -0.182336767779E+04  energy without entropy=  -0.182336767779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1452: real time      0.1464
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6433: real time      0.6489
  RMM-DIIS:  cpu time      2.5238: real time      2.5459
    ORTHCH:  cpu time      0.1374: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4637: real time      4.4987

 eigenvalue-minimisations  :  2453
 total energy-change (2. order) :-0.1262867E-03  (-0.1264996E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6695418 magnetization      -0.0001929

  free energy =  -0.182336780407E+04  energy without entropy=  -0.182336780407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7304: real time      1.7436
    FORCOR:  cpu time      1.1894: real time      1.1965
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780407 eV

  energy  without entropy=    -1823.36780407  energy(sigma->0) =    -1823.36780407
 
 d Force = 0.2352375E-05[ 0.217E-05, 0.254E-05]  d Energy =-0.1557366E-04 0.179E-04
 d Force =-0.4391500E-03[-0.440E-03,-0.439E-03]  d Ewald  =-0.4391496E-03-0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2055: real time      1.2121


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003991    0.001798
  FORCE total and by dimension    0.031136    0.002921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367804  see above
  kinetic energy EKIN   =         0.000059
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.970
    WAVPRE:  cpu time      0.4309: real time      0.5006
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135683.41 KBytes
  max/ min on nodes  :       7004.42       4276.17

    ORTHCH:  cpu time      0.7286: real time      0.7340
     LOOP+:  cpu time     33.0492: real time     33.3985


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1662: real time      0.1679
    SETDIJ:  cpu time      1.0180: real time      1.0230
     EDDAV:  cpu time      7.1743: real time      7.2339
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.5082: real time      8.5754

 eigenvalue-minimisations  :  4866
 total energy-change (2. order) : 0.6453326E-01  (-0.1021604E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6626161 magnetization      -0.0084045

  free energy =  -0.182330314452E+04  energy without entropy=  -0.182330314452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1785: real time      0.1799
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6481: real time      0.6537
  RMM-DIIS:  cpu time      3.2568: real time      3.2850
    ORTHCH:  cpu time      0.2110: real time      0.2131
       DOS:  cpu time      0.0140: real time      0.0141
    CHARGE:  cpu time      0.1635: real time      0.1652
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4873: real time      5.5315

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) :-0.5380174E-01  (-0.5380265E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6683920 magnetization      -0.0023209

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4984
  0.4984

  free energy =  -0.182335694627E+04  energy without entropy=  -0.182335694627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2032: real time      0.2053
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6377: real time      0.6433
  RMM-DIIS:  cpu time      3.3843: real time      3.4137
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5224: real time      5.5662

 eigenvalue-minimisations  :  3461
 total energy-change (2. order) :-0.9583999E-02  (-0.8513222E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703501 magnetization      -0.0001652

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5654
  0.5654  0.5654

  free energy =  -0.182336653027E+04  energy without entropy=  -0.182336653027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      2.9606: real time      2.9856
    ORTHCH:  cpu time      0.2369: real time      0.2386
       DOS:  cpu time      0.0006: real time      0.0075
    CHARGE:  cpu time      0.2466: real time      0.2479
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2424: real time      5.2891

 eigenvalue-minimisations  :  2907
 total energy-change (2. order) :-0.1120731E-02  (-0.1036378E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709139 magnetization       0.0000681

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.7166  0.7166  0.4729

  free energy =  -0.182336765100E+04  energy without entropy=  -0.182336765100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6448: real time      0.6479
    SETDIJ:  cpu time      1.7931: real time      1.8010
    EDDIAG:  cpu time      0.6377: real time      0.6433
  RMM-DIIS:  cpu time      4.2594: real time      4.2889
    ORTHCH:  cpu time      0.1379: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      7.4742: real time      7.5213

 eigenvalue-minimisations  :  2401
 total energy-change (2. order) :-0.1522541E-03  (-0.1452355E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709139 magnetization       0.0000681

  free energy =  -0.182336780325E+04  energy without entropy=  -0.182336780325E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7048: real time      1.7178
    FORCOR:  cpu time      1.1911: real time      1.1971
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780325 eV

  energy  without entropy=    -1823.36780325  energy(sigma->0) =    -1823.36780325
 
 d Force = 0.2332256E-05[ 0.218E-05, 0.248E-05]  d Energy =-0.8223869E-06 0.315E-05
 d Force =-0.4599825E-03[-0.461E-03,-0.459E-03]  d Ewald  =-0.4599830E-03 0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003721    0.001757
  FORCE total and by dimension    0.030429    0.002746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367803  see above
  kinetic energy EKIN   =         0.000061
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
    WAVPRE:  cpu time      0.4390: real time      0.4914
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135683.28 KBytes
  max/ min on nodes  :       7004.42       4276.05

    ORTHCH:  cpu time      0.6255: real time      0.6315
     LOOP+:  cpu time     37.7161: real time     38.0600


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1474
    SETDIJ:  cpu time      1.0165: real time      1.0217
     EDDAV:  cpu time      5.5701: real time      5.6201
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.8803: real time      6.9380

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.2271174E-01  (-0.4181270E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6748085 magnetization       0.0001578

  free energy =  -0.182334493926E+04  energy without entropy=  -0.182334493926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6508: real time      0.6564
  RMM-DIIS:  cpu time      3.2293: real time      3.2567
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1492: real time      0.1504
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3294: real time      5.3710

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1705369E-01  (-0.1705720E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712742 magnetization       0.0004488

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5779
  0.5779

  free energy =  -0.182336199295E+04  energy without entropy=  -0.182336199295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6398: real time      0.6454
  RMM-DIIS:  cpu time      3.6327: real time      3.6667
    ORTHCH:  cpu time      0.1366: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7168: real time      5.7647

 eigenvalue-minimisations  :  3713
 total energy-change (2. order) :-0.5337001E-02  (-0.5195044E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6689628 magnetization       0.0003132

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5488
  0.5488  0.5488

  free energy =  -0.182336732995E+04  energy without entropy=  -0.182336732995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      2.9801: real time      3.0059
    ORTHCH:  cpu time      0.1428: real time      0.1442
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0709: real time      5.1107

 eigenvalue-minimisations  :  2947
 total energy-change (2. order) :-0.3976141E-03  (-0.3781530E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698187 magnetization       0.0001330

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  0.8113  0.8113  0.5554

  free energy =  -0.182336772757E+04  energy without entropy=  -0.182336772757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6412: real time      0.6469
  RMM-DIIS:  cpu time      2.5498: real time      2.5719
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4887: real time      4.5238

 eigenvalue-minimisations  :  2478
 total energy-change (2. order) :-0.8860551E-04  (-0.8846976E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6698187 magnetization       0.0001330

  free energy =  -0.182336781617E+04  energy without entropy=  -0.182336781617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0502: real time      0.0505
    FORNL :  cpu time      1.6985: real time      1.7173
    FORCOR:  cpu time      1.1907: real time      1.1967
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781617 eV

  energy  without entropy=    -1823.36781617  energy(sigma->0) =    -1823.36781617
 
 d Force = 0.2295986E-05[ 0.210E-05, 0.249E-05]  d Energy = 0.1292065E-04-0.106E-04
 d Force =-0.4747761E-03[-0.475E-03,-0.474E-03]  d Ewald  =-0.4747761E-03 0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2125


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003542    0.001701
  FORCE total and by dimension    0.029467    0.002648
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367816  see above
  kinetic energy EKIN   =         0.000063
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.966
    WAVPRE:  cpu time      0.4342: real time      0.4994
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135682.98 KBytes
  max/ min on nodes  :       7004.48       4276.05

    ORTHCH:  cpu time      0.6246: real time      0.6297
     LOOP+:  cpu time     32.9464: real time     33.2816


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1478
    SETDIJ:  cpu time      1.0128: real time      1.0199
     EDDAV:  cpu time      5.2758: real time      5.3197
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1465: real time      0.1481
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.5868: real time      6.6408

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.1427381E-01  (-0.1988280E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6725359 magnetization      -0.0001864

  free energy =  -0.182335345376E+04  energy without entropy=  -0.182335345376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1831: real time      0.1845
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6456: real time      0.6511
  RMM-DIIS:  cpu time      3.2505: real time      3.2792
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1471
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3802: real time      5.4228

 eigenvalue-minimisations  :  3342
 total energy-change (2. order) :-0.1100889E-01  (-0.1101107E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713445 magnetization      -0.0000517

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5770
  0.5770

  free energy =  -0.182336446265E+04  energy without entropy=  -0.182336446265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6809: real time      0.6865
  RMM-DIIS:  cpu time      3.5001: real time      3.5332
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6265: real time      5.6735

 eigenvalue-minimisations  :  3571
 total energy-change (2. order) :-0.2997680E-02  (-0.2871375E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6705448 magnetization       0.0000061

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5702
  0.5702  0.5702

  free energy =  -0.182336746033E+04  energy without entropy=  -0.182336746033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1470
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6627: real time      0.6685
  RMM-DIIS:  cpu time      2.7662: real time      2.7902
    ORTHCH:  cpu time      0.1404: real time      0.1417
       DOS:  cpu time      0.0006: real time      0.0224
    CHARGE:  cpu time      0.1453: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8768: real time      4.9369

 eigenvalue-minimisations  :  2739
 total energy-change (2. order) :-0.2956983E-03  (-0.2746802E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709150 magnetization       0.0000294

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  0.8285  0.8285  0.5377

  free energy =  -0.182336775603E+04  energy without entropy=  -0.182336775603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1647
    SETDIJ:  cpu time      1.0155: real time      1.0201
    EDDIAG:  cpu time      0.6382: real time      0.6436
  RMM-DIIS:  cpu time      2.4134: real time      2.4345
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3532: real time      4.4018

 eigenvalue-minimisations  :  2297
 total energy-change (2. order) :-0.6737526E-04  (-0.6586220E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6709150 magnetization       0.0000294

  free energy =  -0.182336782340E+04  energy without entropy=  -0.182336782340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0497: real time      0.0498
    FORNL :  cpu time      1.7038: real time      1.7172
    FORCOR:  cpu time      1.1932: real time      1.1990
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782340 eV

  energy  without entropy=    -1823.36782340  energy(sigma->0) =    -1823.36782340
 
 d Force = 0.2196409E-05[ 0.200E-05, 0.239E-05]  d Energy = 0.7228868E-05-0.503E-05
 d Force =-0.4859212E-03[-0.487E-03,-0.485E-03]  d Ewald  =-0.4859211E-03-0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2158: real time      1.2225


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003367    0.001659
  FORCE total and by dimension    0.028739    0.002675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367823  see above
  kinetic energy EKIN   =         0.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.984
    WAVPRE:  cpu time      0.4375: real time      0.5137
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135682.20 KBytes
  max/ min on nodes  :       7004.48       4275.86

    ORTHCH:  cpu time      0.7057: real time      0.7110
     LOOP+:  cpu time     32.3861: real time     32.7524


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2620: real time      0.2642
    SETDIJ:  cpu time      1.0195: real time      1.0241
     EDDAV:  cpu time      5.6009: real time      5.6470
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1442: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.0306: real time      7.0842

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2711040E-01  (-0.2341659E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6719024 magnetization      -0.0000596

  free energy =  -0.182334064563E+04  energy without entropy=  -0.182334064563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0140: real time      1.0188
    EDDIAG:  cpu time      0.6507: real time      0.6561
  RMM-DIIS:  cpu time      3.2674: real time      3.2957
    ORTHCH:  cpu time      0.1415: real time      0.1428
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3709: real time      5.4129

 eigenvalue-minimisations  :  3303
 total energy-change (2. order) :-0.2181521E-01  (-0.2181815E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6703573 magnetization       0.0012496

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4997
  0.4997

  free energy =  -0.182336246084E+04  energy without entropy=  -0.182336246084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0151: real time      1.0198
    EDDIAG:  cpu time      0.6399: real time      0.6452
  RMM-DIIS:  cpu time      3.4672: real time      3.4998
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5539: real time      5.5996

 eigenvalue-minimisations  :  3499
 total energy-change (2. order) :-0.4594916E-02  (-0.4419847E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6693091 magnetization       0.0009274

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5376
  0.5376  0.5376

  free energy =  -0.182336705576E+04  energy without entropy=  -0.182336705576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0145: real time      1.0193
    EDDIAG:  cpu time      0.6395: real time      0.6448
  RMM-DIIS:  cpu time      2.8212: real time      2.8458
    ORTHCH:  cpu time      0.1380: real time      0.1389
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1464: real time      0.1476
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9099: real time      4.9480

 eigenvalue-minimisations  :  2799
 total energy-change (2. order) :-0.6946208E-03  (-0.6821819E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698494 magnetization       0.0005529

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5931
  0.6656  0.6656  0.4483

  free energy =  -0.182336775038E+04  energy without entropy=  -0.182336775038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0144: real time      1.0191
    EDDIAG:  cpu time      0.6381: real time      0.6432
  RMM-DIIS:  cpu time      2.3945: real time      2.4149
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3314: real time      4.3638

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.7520011E-04  (-0.7497143E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6698494 magnetization       0.0005529

  free energy =  -0.182336782558E+04  energy without entropy=  -0.182336782558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7547: real time      1.7684
    FORCOR:  cpu time      1.2016: real time      1.2079
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782558 eV

  energy  without entropy=    -1823.36782558  energy(sigma->0) =    -1823.36782558
 
 d Force = 0.2110966E-05[ 0.195E-05, 0.227E-05]  d Energy = 0.2176756E-05-0.658E-07
 d Force =-0.4918753E-03[-0.493E-03,-0.491E-03]  d Ewald  =-0.4918754E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2099: real time      1.2162


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003274    0.001630
  FORCE total and by dimension    0.028232    0.002690
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367826  see above
  kinetic energy EKIN   =         0.000067
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.4339: real time      0.5162
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135681.39 KBytes
  max/ min on nodes  :       7004.61       4275.86

    ORTHCH:  cpu time      0.6247: real time      0.6298
     LOOP+:  cpu time     32.7270: real time     33.0816


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1468
    SETDIJ:  cpu time      1.0179: real time      1.0227
     EDDAV:  cpu time      5.1203: real time      5.1627
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      6.4341: real time      6.4837

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3288596E-02  (-0.8705658E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6717323 magnetization       0.0008368

  free energy =  -0.182336446178E+04  energy without entropy=  -0.182336446178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1852: real time      0.1864
    SETDIJ:  cpu time      1.0140: real time      1.0192
    EDDIAG:  cpu time      0.6463: real time      0.6518
  RMM-DIIS:  cpu time      3.1778: real time      3.2059
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3100: real time      5.3520

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.2527763E-02  (-0.2526972E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6713219 magnetization       0.0005116

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.182336698955E+04  energy without entropy=  -0.182336698955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0138: real time      1.0186
    EDDIAG:  cpu time      0.6680: real time      0.6733
  RMM-DIIS:  cpu time      3.3488: real time      3.3785
    ORTHCH:  cpu time      0.1282: real time      0.1450
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4536: real time      5.5123

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) :-0.7791170E-03  (-0.7616859E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710111 magnetization       0.0002394

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417  0.6417

  free energy =  -0.182336776866E+04  energy without entropy=  -0.182336776866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1621: real time      0.1667
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6374: real time      0.6430
  RMM-DIIS:  cpu time      2.4294: real time      2.4503
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.3794: real time      4.4166

 eigenvalue-minimisations  :  2324
 total energy-change (2. order) :-0.6163848E-04  (-0.5949232E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6710111 magnetization       0.0002394

  free energy =  -0.182336783030E+04  energy without entropy=  -0.182336783030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1432
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7078: real time      1.7205
    FORCOR:  cpu time      1.1901: real time      1.1961
    FORHAR:  cpu time      0.0762: real time      0.0782
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783030 eV

  energy  without entropy=    -1823.36783030  energy(sigma->0) =    -1823.36783030
 
 d Force = 0.2042440E-05[ 0.187E-05, 0.221E-05]  d Energy = 0.4722802E-05-0.268E-05
 d Force =-0.4930695E-03[-0.494E-03,-0.492E-03]  d Ewald  =-0.4930697E-03 0.211E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2296: real time      1.2378


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003189    0.001608
  FORCE total and by dimension    0.027858    0.002771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000070
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time      0.4960: real time      0.6648
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135680.70 KBytes
  max/ min on nodes  :       7004.61       4275.61

    ORTHCH:  cpu time      0.6306: real time      0.6363
     LOOP+:  cpu time     27.1527: real time     27.5499


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0147: real time      1.0198
     EDDAV:  cpu time      6.0045: real time      6.0534
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1434: real time      0.1444
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3128: real time      7.3695

 eigenvalue-minimisations  :  3894
 total energy-change (2. order) : 0.3380037E-01  (-0.4727944E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6734282 magnetization      -0.0007345

  free energy =  -0.182333396829E+04  energy without entropy=  -0.182333396829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6482: real time      0.6537
  RMM-DIIS:  cpu time      3.2407: real time      3.2693
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3352: real time      5.3775

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.2710594E-01  (-0.2711553E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6708104 magnetization       0.0011610

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  0.5313

  free energy =  -0.182336107422E+04  energy without entropy=  -0.182336107422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0125: real time      1.0177
    EDDIAG:  cpu time      0.6367: real time      0.6421
  RMM-DIIS:  cpu time      3.6247: real time      3.6553
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1432: real time      0.1441
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7031: real time      5.7476

 eigenvalue-minimisations  :  3623
 total energy-change (2. order) :-0.5948473E-02  (-0.5641499E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6692662 magnetization       0.0010171

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.5708  0.5708

  free energy =  -0.182336702270E+04  energy without entropy=  -0.182336702270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6390: real time      0.6444
  RMM-DIIS:  cpu time      2.8988: real time      2.9229
    ORTHCH:  cpu time      0.1403: real time      0.1415
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9877: real time      5.0255

 eigenvalue-minimisations  :  2876
 total energy-change (2. order) :-0.6851327E-03  (-0.6508688E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700503 magnetization       0.0007125

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.7250  0.7250  0.4862

  free energy =  -0.182336770783E+04  energy without entropy=  -0.182336770783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0119: real time      1.0175
    EDDIAG:  cpu time      0.6384: real time      0.6440
  RMM-DIIS:  cpu time      2.4627: real time      2.4869
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3979: real time      4.4354

 eigenvalue-minimisations  :  2379
 total energy-change (2. order) :-0.1094747E-03  (-0.1072727E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6700503 magnetization       0.0007125

  free energy =  -0.182336781730E+04  energy without entropy=  -0.182336781730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1409: real time      0.1418
    FORLOC:  cpu time      0.0494: real time      0.0497
    FORNL :  cpu time      1.7597: real time      1.8006
    FORCOR:  cpu time      1.1907: real time      1.1969
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781730 eV

  energy  without entropy=    -1823.36781730  energy(sigma->0) =    -1823.36781730
 
 d Force = 0.1851868E-05[ 0.158E-05, 0.213E-05]  d Energy =-0.1299672E-04 0.148E-04
 d Force =-0.4885277E-03[-0.490E-03,-0.488E-03]  d Ewald  =-0.4885272E-03-0.546E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2074: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003306    0.001578
  FORCE total and by dimension    0.027333    0.002923
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.4301: real time      0.5101
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135680.68 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6323
     LOOP+:  cpu time     33.2576: real time     33.6449


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1482
    SETDIJ:  cpu time      1.0142: real time      1.0195
     EDDAV:  cpu time      9.8331: real time     10.8891
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1467: real time      0.1475
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time     11.1455: real time     12.2095

 eigenvalue-minimisations  :  6564
 total energy-change (2. order) : 0.4476232E+00  (-0.1078065E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6402045 magnetization      -0.0114186

  free energy =  -0.182292008461E+04  energy without entropy=  -0.182292008461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1729: real time      0.1742
    SETDIJ:  cpu time      1.0145: real time      1.0196
    EDDIAG:  cpu time      0.6521: real time      0.6574
  RMM-DIIS:  cpu time      3.3986: real time      3.4282
    ORTHCH:  cpu time      0.1339: real time      0.5097
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5206: real time      5.9386

 eigenvalue-minimisations  :  3499
 total energy-change (2. order) :-0.3648485E+00  (-0.3648988E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6599167 magnetization      -0.0021316

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4676
  0.4676

  free energy =  -0.182328493309E+04  energy without entropy=  -0.182328493309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2112: real time      0.2166
    SETDIJ:  cpu time      1.0142: real time      1.0191
    EDDIAG:  cpu time      0.6392: real time      0.6448
  RMM-DIIS:  cpu time      3.6042: real time      3.6356
    ORTHCH:  cpu time      0.1954: real time      0.1968
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1714: real time      0.1724
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8391: real time      5.8889

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.7437515E-01  (-0.6192679E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6656970 magnetization      -0.0000971

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110  0.6110

  free energy =  -0.182335930824E+04  energy without entropy=  -0.182335930824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0127: real time      1.0175
    EDDIAG:  cpu time      0.7576: real time      0.7635
  RMM-DIIS:  cpu time      3.6400: real time      3.6716
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8440: real time      5.8895

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.7476524E-02  (-0.6798719E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6686129 magnetization       0.0002086

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6987  0.6987  0.4602

  free energy =  -0.182336678477E+04  energy without entropy=  -0.182336678477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6377: real time      0.6433
  RMM-DIIS:  cpu time      3.2601: real time      3.2882
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3443: real time      5.3860

 eigenvalue-minimisations  :  3271
 total energy-change (2. order) :-0.8679732E-03  (-0.8325308E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695264 magnetization       0.0002178

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.8693  0.8693  0.4906  0.4906

  free energy =  -0.182336765274E+04  energy without entropy=  -0.182336765274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0116: real time      1.0171
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      2.6419: real time      2.6646
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5794: real time      4.6155

 eigenvalue-minimisations  :  2623
 total energy-change (2. order) :-0.1467169E-03  (-0.1353159E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6695264 magnetization       0.0002178

  free energy =  -0.182336779946E+04  energy without entropy=  -0.182336779946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.8333: real time      1.8503
    FORCOR:  cpu time      1.1905: real time      1.1965
    FORHAR:  cpu time      0.0611: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779946 eV

  energy  without entropy=    -1823.36779946  energy(sigma->0) =    -1823.36779946
 
 d Force = 0.1669943E-05[ 0.152E-05, 0.182E-05]  d Energy =-0.1784737E-04 0.195E-04
 d Force =-0.4775544E-03[-0.479E-03,-0.477E-03]  d Ewald  =-0.4775549E-03 0.538E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003152    0.001592
  FORCE total and by dimension    0.027573    0.002960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000073
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367726 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
    WAVPRE:  cpu time      0.4373: real time      0.5693
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135684.11 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6251: real time      0.6301
     LOOP+:  cpu time     43.8728: real time     45.7612


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1481
    SETDIJ:  cpu time      1.0158: real time      1.0209
     EDDAV:  cpu time      8.0792: real time      8.1487
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      9.3960: real time      9.4732

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.3733796E+00  (-0.2590392E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6507544 magnetization      -0.0223182

  free energy =  -0.182299427315E+04  energy without entropy=  -0.182299427315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6503: real time      0.6557
  RMM-DIIS:  cpu time      3.2967: real time      3.3250
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3926: real time      5.4344

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.2969950E+00  (-0.2970401E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6597959 magnetization      -0.0086532

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4772
  0.4772

  free energy =  -0.182329126819E+04  energy without entropy=  -0.182329126819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0139: real time      1.0188
    EDDIAG:  cpu time      0.6416: real time      0.6469
  RMM-DIIS:  cpu time      3.7404: real time      3.7746
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2122: real time      0.2133
    MIXING:  cpu time      0.0049: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      5.8977: real time      5.9456

 eigenvalue-minimisations  :  3851
 total energy-change (2. order) :-0.6791343E-01  (-0.5786267E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6646247 magnetization      -0.0019651

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  0.5937  0.5937

  free energy =  -0.182335918162E+04  energy without entropy=  -0.182335918162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6382: real time      0.6438
  RMM-DIIS:  cpu time      3.5204: real time      3.5521
    ORTHCH:  cpu time      0.1384: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6065: real time      5.6518

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.7362798E-02  (-0.6598347E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6678770 magnetization      -0.0003625

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7318
  0.8264  0.8264  0.5427

  free energy =  -0.182336654442E+04  energy without entropy=  -0.182336654442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1742: real time      0.1755
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      3.2384: real time      3.2677
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3541: real time      5.3971

 eigenvalue-minimisations  :  3298
 total energy-change (2. order) :-0.1067157E-02  (-0.1020645E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700749 magnetization      -0.0000044

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9229
  1.2338  1.2338  0.6121  0.6121

  free energy =  -0.182336761157E+04  energy without entropy=  -0.182336761157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6396: real time      0.6450
  RMM-DIIS:  cpu time      2.6609: real time      2.6845
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5967: real time      4.6329

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1880650E-03  (-0.1658459E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6700749 magnetization      -0.0000044

  free energy =  -0.182336779964E+04  energy without entropy=  -0.182336779964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1428
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7454: real time      1.7600
    FORCOR:  cpu time      1.1927: real time      1.1985
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779964 eV

  energy  without entropy=    -1823.36779964  energy(sigma->0) =    -1823.36779964
 
 d Force = 0.1545897E-05[ 0.132E-05, 0.178E-05]  d Energy = 0.1819863E-06 0.136E-05
 d Force =-0.4651355E-03[-0.466E-03,-0.464E-03]  d Ewald  =-0.4651353E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2557: real time      1.2687


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003209    0.001580
  FORCE total and by dimension    0.027364    0.003061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367800  see above
  kinetic energy EKIN   =         0.000075
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367725 eV

  maximum distance moved by ions :      0.16E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
    WAVPRE:  cpu time      0.4422: real time      0.5073
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135686.08 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6257: real time      0.6308
     LOOP+:  cpu time     41.8133: real time     42.2626


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1474
    SETDIJ:  cpu time      1.0170: real time      1.0217
     EDDAV:  cpu time      7.2843: real time      7.3432
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      0.1586: real time      0.1596
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.6274: real time      8.6937

 eigenvalue-minimisations  :  4950
 total energy-change (2. order) : 0.5955214E-01  (-0.5969871E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6762341 magnetization      -0.0030455

  free energy =  -0.182330805943E+04  energy without entropy=  -0.182330805943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1778: real time      0.1791
    SETDIJ:  cpu time      1.0337: real time      1.0385
    EDDIAG:  cpu time      0.6461: real time      0.6515
  RMM-DIIS:  cpu time      3.3398: real time      3.3687
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4840: real time      5.5263

 eigenvalue-minimisations  :  3419
 total energy-change (2. order) :-0.4566058E-01  (-0.4572706E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6702372 magnetization      -0.0016407

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528

  free energy =  -0.182335372002E+04  energy without entropy=  -0.182335372002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6411: real time      0.6467
  RMM-DIIS:  cpu time      3.7513: real time      3.7843
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8383: real time      5.8846

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.1272097E-01  (-0.1214330E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6668289 magnetization      -0.0001475

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  0.9778  0.6474

  free energy =  -0.182336644098E+04  energy without entropy=  -0.182336644098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6356: real time      0.6411
  RMM-DIIS:  cpu time      3.2521: real time      3.2806
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3317: real time      5.3735

 eigenvalue-minimisations  :  3331
 total energy-change (2. order) :-0.1106743E-02  (-0.1040307E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6701547 magnetization       0.0000036

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0863
  1.9419  0.6826  0.6343

  free energy =  -0.182336754773E+04  energy without entropy=  -0.182336754773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0158: real time      1.0206
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.9174: real time      2.9439
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0064: real time      5.0464

 eigenvalue-minimisations  :  2932
 total energy-change (2. order) :-0.2442673E-03  (-0.2387507E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6730164 magnetization       0.0000083

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0851
  2.2345  0.7498  0.7498  0.6064

  free energy =  -0.182336779199E+04  energy without entropy=  -0.182336779199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1501
    SETDIJ:  cpu time      1.0098: real time      1.0173
    EDDIAG:  cpu time      0.6359: real time      0.6414
  RMM-DIIS:  cpu time      2.3678: real time      2.3899
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2992: real time      4.3369

 eigenvalue-minimisations  :  2289
 total energy-change (2. order) :-0.4578107E-04  (-0.4658775E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6730164 magnetization       0.0000083

  free energy =  -0.182336783778E+04  energy without entropy=  -0.182336783778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7083: real time      1.7217
    FORCOR:  cpu time      1.1892: real time      1.1946
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783778 eV

  energy  without entropy=    -1823.36783778  energy(sigma->0) =    -1823.36783778
 
 d Force = 0.1323092E-05[ 0.108E-05, 0.157E-05]  d Energy = 0.3813693E-04-0.368E-04
 d Force =-0.4457781E-03[-0.447E-03,-0.445E-03]  d Ewald  =-0.4457784E-03 0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2057: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003040    0.001579
  FORCE total and by dimension    0.027346    0.002799
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367838  see above
  kinetic energy EKIN   =         0.000076
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.024
    WAVPRE:  cpu time     12.5691: real time     13.0962
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135687.67 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6262: real time      0.6313
     LOOP+:  cpu time     52.1923: real time     53.0421


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1485
    SETDIJ:  cpu time      1.0182: real time      1.0230
     EDDAV:  cpu time      9.4351: real time      9.5522
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time     10.7524: real time     10.8768

 eigenvalue-minimisations  :  6630
 total energy-change (2. order) : 0.1994552E+00  (-0.2843692E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6647400 magnetization       0.0027331

  free energy =  -0.182316833679E+04  energy without entropy=  -0.182316833679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1616: real time      0.1804
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      3.4226: real time      3.4535
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5282: real time      5.5903

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.1634000E+00  (-0.1634708E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6644749 magnetization       0.0015648

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4988
  0.4988

  free energy =  -0.182333173674E+04  energy without entropy=  -0.182333173674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1484
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6347: real time      0.6402
  RMM-DIIS:  cpu time      3.7479: real time      3.7797
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8284: real time      5.8736

 eigenvalue-minimisations  :  3742
 total energy-change (2. order) :-0.3134132E-01  (-0.2813010E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6641082 magnetization       0.0004622

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5392
  0.5392  0.5392

  free energy =  -0.182336307806E+04  energy without entropy=  -0.182336307806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6384: real time      0.6439
  RMM-DIIS:  cpu time      3.5871: real time      3.6186
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6713: real time      5.7161

 eigenvalue-minimisations  :  3698
 total energy-change (2. order) :-0.4097541E-02  (-0.3788039E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6661463 magnetization       0.0002437

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6232
  0.6973  0.6973  0.4749

  free energy =  -0.182336717560E+04  energy without entropy=  -0.182336717560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0128: real time      1.0175
    EDDIAG:  cpu time      0.6363: real time      0.6420
  RMM-DIIS:  cpu time      3.1407: real time      3.1686
    ORTHCH:  cpu time      0.1520: real time      0.1531
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2380: real time      5.2794

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.5502124E-03  (-0.5377295E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6682771 magnetization       0.0001653

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  1.0484  1.0484  0.5406  0.5406

  free energy =  -0.182336772582E+04  energy without entropy=  -0.182336772582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1500
    SETDIJ:  cpu time      1.0126: real time      1.0172
    EDDIAG:  cpu time      0.8640: real time      0.8821
  RMM-DIIS:  cpu time      2.5564: real time      2.5785
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7201: real time      4.7673

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.9663827E-04  (-0.9378656E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6682771 magnetization       0.0001653

  free energy =  -0.182336782246E+04  energy without entropy=  -0.182336782246E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7112: real time      1.7244
    FORCOR:  cpu time      1.1905: real time      1.1962
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782246 eV

  energy  without entropy=    -1823.36782246  energy(sigma->0) =    -1823.36782246
 
 d Force = 0.1160348E-05[ 0.987E-06, 0.133E-05]  d Energy =-0.1532085E-04 0.165E-04
 d Force =-0.4200758E-03[-0.421E-03,-0.419E-03]  d Ewald  =-0.4200758E-03 0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2042: real time      1.2107


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002923    0.001587
  FORCE total and by dimension    0.027485    0.002859
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367822  see above
  kinetic energy EKIN   =         0.000077
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.021
    WAVPRE:  cpu time      0.4388: real time      0.5005
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135687.42 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6269: real time      0.6319
     LOOP+:  cpu time     43.2169: real time     43.6946


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1504
    SETDIJ:  cpu time      1.0157: real time      1.0204
     EDDAV:  cpu time      7.9030: real time      7.9668
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1485: real time      0.1494
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      9.2230: real time      9.2941

 eigenvalue-minimisations  :  5220
 total energy-change (2. order) : 0.6536463E-01  (-0.1899670E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6758635 magnetization      -0.0021137

  free energy =  -0.182330236119E+04  energy without entropy=  -0.182330236119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6509: real time      0.6563
  RMM-DIIS:  cpu time      3.3333: real time      3.3627
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4316: real time      5.4744

 eigenvalue-minimisations  :  3411
 total energy-change (2. order) :-0.5160189E-01  (-0.5164492E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6703718 magnetization      -0.0006084

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5008
  0.5008

  free energy =  -0.182335396308E+04  energy without entropy=  -0.182335396308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0131: real time      1.0178
    EDDIAG:  cpu time      0.6358: real time      0.6413
  RMM-DIIS:  cpu time      3.6777: real time      3.7110
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7602: real time      5.8067

 eigenvalue-minimisations  :  3749
 total energy-change (2. order) :-0.1237585E-01  (-0.1190029E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6671400 magnetization       0.0000155

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5242
  0.5242  0.5242

  free energy =  -0.182336633893E+04  energy without entropy=  -0.182336633893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1494
    SETDIJ:  cpu time      1.0139: real time      1.0212
    EDDIAG:  cpu time      0.6390: real time      0.6443
  RMM-DIIS:  cpu time      3.3383: real time      3.3677
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4257: real time      5.4710

 eigenvalue-minimisations  :  3409
 total energy-change (2. order) :-0.1271869E-02  (-0.1227742E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6682690 magnetization       0.0000851

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6173
  0.6958  0.6958  0.4603

  free energy =  -0.182336761080E+04  energy without entropy=  -0.182336761080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6364: real time      0.6420
  RMM-DIIS:  cpu time      2.8166: real time      2.8420
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7500: real time      4.7882

 eigenvalue-minimisations  :  2819
 total energy-change (2. order) :-0.1971941E-03  (-0.1969916E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6682690 magnetization       0.0000851

  free energy =  -0.182336780799E+04  energy without entropy=  -0.182336780799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000  -0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1430
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      1.7265: real time      1.7402
    FORCOR:  cpu time      1.1914: real time      1.1972
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780799 eV

  energy  without entropy=    -1823.36780799  energy(sigma->0) =    -1823.36780799
 
 d Force = 0.1042776E-05[ 0.831E-06, 0.125E-05]  d Energy =-0.1446069E-04 0.155E-04
 d Force =-0.3925640E-03[-0.394E-03,-0.391E-03]  d Ewald  =-0.3925633E-03-0.691E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2039: real time      1.2101


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002817    0.001603
  FORCE total and by dimension    0.027769    0.002746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367808  see above
  kinetic energy EKIN   =         0.000078
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367730 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
    WAVPRE:  cpu time      0.4359: real time      0.5666
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.17 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6777: real time      0.6830
     LOOP+:  cpu time     36.1445: real time     36.5689


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1709: real time      0.1725
    SETDIJ:  cpu time      1.0162: real time      1.0210
     EDDAV:  cpu time      6.8327: real time      6.8897
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.1690: real time      8.2332

 eigenvalue-minimisations  :  4590
 total energy-change (2. order) : 0.5220083E-01  (-0.1425491E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6755920 magnetization      -0.0012035

  free energy =  -0.182331540997E+04  energy without entropy=  -0.182331540997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1496
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6462: real time      0.6517
  RMM-DIIS:  cpu time      3.3752: real time      3.4045
    ORTHCH:  cpu time      0.1418: real time      0.1429
       DOS:  cpu time      0.0033: real time      0.0036
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4762: real time      5.5194

 eigenvalue-minimisations  :  3422
 total energy-change (2. order) :-0.4070928E-01  (-0.4072901E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6697871 magnetization      -0.0022048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5418
  0.5418

  free energy =  -0.182335611925E+04  energy without entropy=  -0.182335611925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0111: real time      1.0216
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      3.6473: real time      3.6790
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7259: real time      5.7769

 eigenvalue-minimisations  :  3767
 total energy-change (2. order) :-0.1044956E-01  (-0.9965919E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6665154 magnetization      -0.0014076

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5180
  0.5180  0.5180

  free energy =  -0.182336656881E+04  energy without entropy=  -0.182336656881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6377: real time      0.6434
  RMM-DIIS:  cpu time      3.1259: real time      3.1538
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2096: real time      5.2511

 eigenvalue-minimisations  :  3191
 total energy-change (2. order) :-0.1080973E-02  (-0.1023494E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6676543 magnetization      -0.0010228

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6956  0.6956  0.4781

  free energy =  -0.182336764978E+04  energy without entropy=  -0.182336764978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0116: real time      1.0164
    EDDIAG:  cpu time      0.6353: real time      0.6410
  RMM-DIIS:  cpu time      2.7080: real time      2.7317
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.6410: real time      4.6774

 eigenvalue-minimisations  :  2684
 total energy-change (2. order) :-0.1629873E-03  (-0.1643731E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6676543 magnetization      -0.0010228

  free energy =  -0.182336781277E+04  energy without entropy=  -0.182336781277E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7574: real time      1.7708
    FORCOR:  cpu time      1.1913: real time      1.1968
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781277 eV

  energy  without entropy=    -1823.36781277  energy(sigma->0) =    -1823.36781277
 
 d Force = 0.9432710E-06[ 0.780E-06, 0.111E-05]  d Energy = 0.4776099E-05-0.383E-05
 d Force =-0.3588431E-03[-0.360E-03,-0.358E-03]  d Ewald  =-0.3588434E-03 0.371E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2052: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002984    0.001638
  FORCE total and by dimension    0.028375    0.002839
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000079
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367734 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.024
    WAVPRE:  cpu time      0.4354: real time      0.5060
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135686.73 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6252: real time      0.6303
     LOOP+:  cpu time     34.7421: real time     35.0937


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0158: real time      1.0206
     EDDAV:  cpu time      6.0739: real time      6.1265
       DOS:  cpu time      0.0061: real time      0.0062
    CHARGE:  cpu time      0.1827: real time      0.1840
    MIXING:  cpu time      0.0142: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      7.4390: real time      7.4993

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) : 0.4636064E-01  (-0.9047656E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6744408 magnetization      -0.0000921

  free energy =  -0.182332128914E+04  energy without entropy=  -0.182332128914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1615: real time      0.1630
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.6477: real time      0.6532
  RMM-DIIS:  cpu time      3.4247: real time      3.4559
    ORTHCH:  cpu time      0.1267: real time      0.1442
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5224: real time      5.5837

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.3560803E-01  (-0.3562439E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6704077 magnetization      -0.0004560

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  0.5556

  free energy =  -0.182335689717E+04  energy without entropy=  -0.182335689717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0131: real time      1.0175
    EDDIAG:  cpu time      0.6346: real time      0.6403
  RMM-DIIS:  cpu time      3.6252: real time      3.6578
    ORTHCH:  cpu time      0.1374: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7067: real time      5.7524

 eigenvalue-minimisations  :  3739
 total energy-change (2. order) :-0.9882105E-02  (-0.9497287E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6679044 magnetization      -0.0004531

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5498
  0.5498  0.5498

  free energy =  -0.182336677927E+04  energy without entropy=  -0.182336677927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0123: real time      1.0170
    EDDIAG:  cpu time      0.7488: real time      0.7545
  RMM-DIIS:  cpu time      3.2089: real time      3.2374
    ORTHCH:  cpu time      0.1426: real time      0.1436
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4074: real time      5.4495

 eigenvalue-minimisations  :  3253
 total energy-change (2. order) :-0.9048560E-03  (-0.8595969E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6690074 magnetization      -0.0002859

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.7504  0.7504  0.5055

  free energy =  -0.182336768413E+04  energy without entropy=  -0.182336768413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1674: real time      0.1719
    SETDIJ:  cpu time      1.0159: real time      1.0208
    EDDIAG:  cpu time      0.6509: real time      0.6567
  RMM-DIIS:  cpu time      2.7517: real time      2.7757
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7243: real time      4.7647

 eigenvalue-minimisations  :  2682
 total energy-change (2. order) :-0.1371595E-03  (-0.1360080E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6690074 magnetization      -0.0002859

  free energy =  -0.182336782129E+04  energy without entropy=  -0.182336782129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1442
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7099: real time      1.7229
    FORCOR:  cpu time      1.1912: real time      1.1973
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782129 eV

  energy  without entropy=    -1823.36782129  energy(sigma->0) =    -1823.36782129
 
 d Force = 0.8970986E-06[ 0.722E-06, 0.107E-05]  d Energy = 0.8516334E-05-0.762E-05
 d Force =-0.3219591E-03[-0.323E-03,-0.321E-03]  d Ewald  =-0.3219588E-03-0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003118    0.001662
  FORCE total and by dimension    0.028788    0.002960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367821  see above
  kinetic energy EKIN   =         0.000080
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
    WAVPRE:  cpu time      0.4339: real time      0.4967
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135686.55 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6255: real time      0.6306
     LOOP+:  cpu time     34.2760: real time     34.6397


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1504
    SETDIJ:  cpu time      1.0161: real time      1.0211
     EDDAV:  cpu time      9.3882: real time      9.4650
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1433: real time      0.1442
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.7020: real time     10.7865

 eigenvalue-minimisations  :  6594
 total energy-change (2. order) : 0.6035774E+00  (-0.2236634E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6492707 magnetization      -0.0001344

  free energy =  -0.182276410668E+04  energy without entropy=  -0.182276410668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1504
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6441: real time      0.6497
  RMM-DIIS:  cpu time      3.4997: real time      3.5287
    ORTHCH:  cpu time      0.1425: real time      0.1436
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5970: real time      5.6400

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.4939946E+00  (-0.4942407E+00)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6577744 magnetization      -0.0027107

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4871
  0.4871

  free energy =  -0.182325810125E+04  energy without entropy=  -0.182325810125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      1.8593: real time      1.8725
  RMM-DIIS:  cpu time      3.6710: real time      3.7050
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.9754: real time      7.0310

 eigenvalue-minimisations  :  3691
 total energy-change (2. order) :-0.9238425E-01  (-0.7553120E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6616250 magnetization      -0.0019311

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5852
  0.5852  0.5852

  free energy =  -0.182335048550E+04  energy without entropy=  -0.182335048550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6345: real time      0.6400
  RMM-DIIS:  cpu time      3.6684: real time      3.7005
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7491: real time      5.7948

 eigenvalue-minimisations  :  3772
 total energy-change (2. order) :-0.1502617E-01  (-0.1374473E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6650922 magnetization      -0.0011232

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6070
  0.6865  0.6865  0.4481

  free energy =  -0.182336551167E+04  energy without entropy=  -0.182336551167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6396: real time      0.6454
  RMM-DIIS:  cpu time      3.5424: real time      3.5736
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1886: real time      0.1901
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6711: real time      5.7168

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.1933652E-02  (-0.1852852E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6673367 magnetization      -0.0007329

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.8535  0.8535  0.4767  0.4767

  free energy =  -0.182336744532E+04  energy without entropy=  -0.182336744532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6351: real time      0.6407
  RMM-DIIS:  cpu time      2.9230: real time      2.9473
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1463: real time      0.1473
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0050: real time      5.0433

 eigenvalue-minimisations  :  2887
 total energy-change (2. order) :-0.3277690E-03  (-0.3070672E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6684513 magnetization      -0.0004800

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7322
  1.0451  1.0451  0.5580  0.5580  0.4546

  free energy =  -0.182336777309E+04  energy without entropy=  -0.182336777309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6373: real time      0.6429
  RMM-DIIS:  cpu time      2.4644: real time      2.4853
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3995: real time      4.4337

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) :-0.6163307E-04  (-0.5755212E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6684513 magnetization      -0.0004800

  free energy =  -0.182336783473E+04  energy without entropy=  -0.182336783473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1410: real time      0.1418
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7336: real time      1.7472
    FORCOR:  cpu time      1.1894: real time      1.1952
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783473 eV

  energy  without entropy=    -1823.36783473  energy(sigma->0) =    -1823.36783473
 
 d Force = 0.8465233E-06[ 0.669E-06, 0.102E-05]  d Energy = 0.1343935E-04-0.126E-04
 d Force =-0.2807497E-03[-0.282E-03,-0.279E-03]  d Ewald  =-0.2807501E-03 0.327E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003259    0.001677
  FORCE total and by dimension    0.029054    0.002887
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000081
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
    WAVPRE:  cpu time      0.4403: real time      0.4962
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135685.30 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6269: real time      0.6321
     LOOP+:  cpu time     49.6014: real time     50.0653


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1714: real time      0.1730
    SETDIJ:  cpu time      1.0168: real time      1.0218
     EDDAV:  cpu time      7.3397: real time      7.4006
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.6798: real time      8.7482

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.7943241E-01  (-0.7551166E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721574 magnetization       0.0016643

  free energy =  -0.182328834068E+04  energy without entropy=  -0.182328834068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1712: real time      0.1724
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6521: real time      0.6577
  RMM-DIIS:  cpu time      3.3708: real time      3.3995
    ORTHCH:  cpu time      0.1395: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4940: real time      5.5370

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.6038916E-01  (-0.6039125E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6692899 magnetization      -0.0000426

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972

  free energy =  -0.182334872984E+04  energy without entropy=  -0.182334872984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0134: real time      1.0254
    EDDIAG:  cpu time      0.6346: real time      0.6403
  RMM-DIIS:  cpu time      3.7541: real time      3.7869
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8364: real time      5.8901

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.1706490E-01  (-0.1636344E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6669369 magnetization      -0.0008607

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6148
  0.6148  0.6148

  free energy =  -0.182336579473E+04  energy without entropy=  -0.182336579473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6368: real time      0.6422
  RMM-DIIS:  cpu time      3.3587: real time      3.3877
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1586: real time      0.1596
    MIXING:  cpu time      0.0158: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time      5.4668: real time      5.5097

 eigenvalue-minimisations  :  3417
 total energy-change (2. order) :-0.1673946E-02  (-0.1576027E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6689957 magnetization      -0.0006599

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8478
  0.9819  0.9819  0.5795

  free energy =  -0.182336746868E+04  energy without entropy=  -0.182336746868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0376: real time      1.0427
    EDDIAG:  cpu time      0.6362: real time      0.6418
  RMM-DIIS:  cpu time      3.0234: real time      3.0495
    ORTHCH:  cpu time      0.1680: real time      0.1691
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1625: real time      5.2025

 eigenvalue-minimisations  :  2998
 total energy-change (2. order) :-0.3119824E-03  (-0.3083760E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721365 magnetization      -0.0004053

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9043
  1.4829  0.7839  0.7839  0.5665

  free energy =  -0.182336778066E+04  energy without entropy=  -0.182336778066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0118: real time      1.0168
    EDDIAG:  cpu time      0.6394: real time      0.6448
  RMM-DIIS:  cpu time      2.3818: real time      2.4023
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3167: real time      4.3503

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) :-0.5944911E-04  (-0.5697741E-04)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6721365 magnetization      -0.0004053

  free energy =  -0.182336784011E+04  energy without entropy=  -0.182336784011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7123: real time      1.7257
    FORCOR:  cpu time      1.1893: real time      1.1954
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784011 eV

  energy  without entropy=    -1823.36784011  energy(sigma->0) =    -1823.36784011
 
 d Force = 0.7847476E-06[ 0.587E-06, 0.983E-06]  d Energy = 0.5384078E-05-0.460E-05
 d Force =-0.2353177E-03[-0.237E-03,-0.234E-03]  d Ewald  =-0.2353178E-03 0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2050: real time      1.2117


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003192    0.001679
  FORCE total and by dimension    0.029086    0.002974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000082
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367759 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.977
    WAVPRE:  cpu time      0.4395: real time      0.4957
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135684.73 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6309: real time      0.6362
     LOOP+:  cpu time     40.4406: real time     40.8382


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1501
    SETDIJ:  cpu time      1.0152: real time      1.0202
     EDDAV:  cpu time      7.4766: real time      7.5775
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      8.7919: real time      8.9005

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.8144131E-01  (-0.2540911E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6782956 magnetization       0.0047559

  free energy =  -0.182328633935E+04  energy without entropy=  -0.182328633935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0128: real time      1.0180
    EDDIAG:  cpu time      0.6511: real time      0.6567
  RMM-DIIS:  cpu time      3.3204: real time      3.3490
    ORTHCH:  cpu time      0.1368: real time      0.1383
       DOS:  cpu time      0.0006: real time      0.0058
    CHARGE:  cpu time      0.1461: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4182: real time      5.4664

 eigenvalue-minimisations  :  3427
 total energy-change (2. order) :-0.6435134E-01  (-0.6447580E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6691212 magnetization       0.0021026

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

  free energy =  -0.182335069070E+04  energy without entropy=  -0.182335069070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1476
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      3.6838: real time      3.7196
    ORTHCH:  cpu time      0.1550: real time      0.1561
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7902: real time      5.8400

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.1519842E-01  (-0.1437828E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6651339 magnetization       0.0002883

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277  0.6277

  free energy =  -0.182336588911E+04  energy without entropy=  -0.182336588911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1628
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6399: real time      0.6457
  RMM-DIIS:  cpu time      3.4266: real time      3.4565
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5217: real time      5.5699

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.1672673E-02  (-0.1598227E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6674131 magnetization       0.0001050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  0.9317  0.9317  0.5743

  free energy =  -0.182336756179E+04  energy without entropy=  -0.182336756179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0125: real time      1.0172
    EDDIAG:  cpu time      0.6376: real time      0.6431
  RMM-DIIS:  cpu time      2.9000: real time      2.9255
    ORTHCH:  cpu time      0.1382: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9840: real time      5.0232

 eigenvalue-minimisations  :  2897
 total energy-change (2. order) :-0.2343079E-03  (-0.2403851E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712109 magnetization       0.0000288

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8849
  1.3300  0.8138  0.8138  0.5821

  free energy =  -0.182336779609E+04  energy without entropy=  -0.182336779609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1700: real time      0.1712
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6722: real time      0.6779
  RMM-DIIS:  cpu time      2.3820: real time      2.4026
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3754: real time      4.4087

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.4907833E-04  (-0.4829575E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6712109 magnetization       0.0000288

  free energy =  -0.182336784517E+04  energy without entropy=  -0.182336784517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000   0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7095: real time      1.7230
    FORCOR:  cpu time      1.1895: real time      1.1955
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784517 eV

  energy  without entropy=    -1823.36784517  energy(sigma->0) =    -1823.36784517
 
 d Force = 0.7157810E-06[ 0.537E-06, 0.895E-06]  d Energy = 0.5061076E-05-0.435E-05
 d Force =-0.1879449E-03[-0.189E-03,-0.187E-03]  d Ewald  =-0.1879449E-03-0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2108


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003339    0.001697
  FORCE total and by dimension    0.029386    0.002940
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367845  see above
  kinetic energy EKIN   =         0.000082
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.014
    WAVPRE:  cpu time      0.4398: real time      0.4945
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135684.23 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6256: real time      0.6306
     LOOP+:  cpu time     40.3573: real time     40.7976


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1491
    SETDIJ:  cpu time      1.1224: real time      1.1276
     EDDAV:  cpu time     10.2861: real time     10.3666
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time     11.7076: real time     11.7959

 eigenvalue-minimisations  :  6270
 total energy-change (2. order) : 0.4877120E+00  (-0.5447960E+01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6675406 magnetization       0.0053929

  free energy =  -0.182288008407E+04  energy without entropy=  -0.182288008407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6484: real time      0.6539
  RMM-DIIS:  cpu time      3.3113: real time      3.3426
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4060: real time      5.4514

 eigenvalue-minimisations  :  3405
 total energy-change (2. order) :-0.3475090E+00  (-0.3476951E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6663502 magnetization      -0.0004504

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4761
  0.4761

  free energy =  -0.182322759307E+04  energy without entropy=  -0.182322759307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6423: real time      0.6483
  RMM-DIIS:  cpu time      3.6515: real time      3.6881
    ORTHCH:  cpu time      0.1365: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7389: real time      5.7898

 eigenvalue-minimisations  :  3771
 total energy-change (2. order) :-0.1285867E+00  (-0.1250007E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6668579 magnetization      -0.0029843

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4753
  0.4753  0.4753

  free energy =  -0.182335617977E+04  energy without entropy=  -0.182335617977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0258: real time      1.0319
    EDDIAG:  cpu time      0.6397: real time      0.6454
  RMM-DIIS:  cpu time      3.4349: real time      3.4643
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.5328: real time      5.5772

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.9002285E-02  (-0.8970724E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6669762 magnetization      -0.0019919

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5197
  0.5825  0.5825  0.3942

  free energy =  -0.182336518206E+04  energy without entropy=  -0.182336518206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0134: real time      1.0181
    EDDIAG:  cpu time      0.6418: real time      0.6475
  RMM-DIIS:  cpu time      3.2431: real time      3.2714
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0005: real time      0.0338
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3314: real time      5.4068

 eigenvalue-minimisations  :  3298
 total energy-change (2. order) :-0.2329691E-02  (-0.2308695E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6682648 magnetization      -0.0015497

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6011
  0.7761  0.7761  0.4261  0.4261

  free energy =  -0.182336751175E+04  energy without entropy=  -0.182336751175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1841: real time      0.1853
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6393: real time      0.6447
  RMM-DIIS:  cpu time      2.6528: real time      2.6755
    ORTHCH:  cpu time      0.1618: real time      0.1629
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1815: real time      0.1826
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.8361: real time      4.8722

 eigenvalue-minimisations  :  2625
 total energy-change (2. order) :-0.2475912E-03  (-0.2383278E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6690575 magnetization      -0.0009627

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.9666  0.9666  0.5300  0.5300  0.4048

  free energy =  -0.182336775934E+04  energy without entropy=  -0.182336775934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1551
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.6394: real time      0.6450
  RMM-DIIS:  cpu time      2.4616: real time      2.4828
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4058: real time      4.4398

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) :-0.7389984E-04  (-0.7101720E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6690575 magnetization      -0.0009627

  free energy =  -0.182336783324E+04  energy without entropy=  -0.182336783324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.002
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      1.7095: real time      1.7239
    FORCOR:  cpu time      1.1909: real time      1.1969
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783324 eV

  energy  without entropy=    -1823.36783324  energy(sigma->0) =    -1823.36783324
 
 d Force = 0.7105043E-06[ 0.567E-06, 0.854E-06]  d Energy =-0.1193030E-04 0.126E-04
 d Force =-0.1392262E-03[-0.141E-03,-0.138E-03]  d Ewald  =-0.1392259E-03-0.276E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2045: real time      1.2112


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003721    0.001745
  FORCE total and by dimension    0.030231    0.003016
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367833  see above
  kinetic energy EKIN   =         0.000083
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.018
    WAVPRE:  cpu time      0.4372: real time      0.4919
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135683.98 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6290: real time      0.6342
     LOOP+:  cpu time     48.4513: real time     48.9242


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1512
    SETDIJ:  cpu time      1.0156: real time      1.0206
     EDDAV:  cpu time      7.4372: real time      7.4984
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0039: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      8.7522: real time      8.8208

 eigenvalue-minimisations  :  4926
 total energy-change (2. order) : 0.4070798E+00  (-0.3030160E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6709105 magnetization       0.0043172

  free energy =  -0.182296067958E+04  energy without entropy=  -0.182296067958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1704: real time      0.1718
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6498: real time      0.6552
  RMM-DIIS:  cpu time      3.3477: real time      3.3764
    ORTHCH:  cpu time      0.1411: real time      0.1424
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4707: real time      5.5134

 eigenvalue-minimisations  :  3426
 total energy-change (2. order) :-0.3193421E+00  (-0.3194584E+00)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6645357 magnetization      -0.0055491

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4900
  0.4900

  free energy =  -0.182328002170E+04  energy without entropy=  -0.182328002170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6388: real time      0.6445
  RMM-DIIS:  cpu time      3.7493: real time      3.7816
    ORTHCH:  cpu time      0.1726: real time      0.1739
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8702: real time      5.9166

 eigenvalue-minimisations  :  3836
 total energy-change (2. order) :-0.7828133E-01  (-0.6970877E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6612944 magnetization      -0.0057428

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5102
  0.5102  0.5102

  free energy =  -0.182335830303E+04  energy without entropy=  -0.182335830303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1697: real time      0.1710
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6380: real time      0.6435
  RMM-DIIS:  cpu time      3.4653: real time      3.4955
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5723: real time      5.6165

 eigenvalue-minimisations  :  3551
 total energy-change (2. order) :-0.8006864E-02  (-0.7306193E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6637805 magnetization      -0.0043124

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5830
  0.6589  0.6589  0.4312

  free energy =  -0.182336630989E+04  energy without entropy=  -0.182336630989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6381: real time      0.6436
  RMM-DIIS:  cpu time      3.2401: real time      3.2684
    ORTHCH:  cpu time      0.1415: real time      0.1429
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3273: real time      5.3695

 eigenvalue-minimisations  :  3293
 total energy-change (2. order) :-0.1252343E-02  (-0.1225144E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6668002 magnetization      -0.0028540

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.9387  0.9387  0.4969  0.4969

  free energy =  -0.182336756224E+04  energy without entropy=  -0.182336756224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0113: real time      1.0185
    EDDIAG:  cpu time      0.6369: real time      0.6425
  RMM-DIIS:  cpu time      2.6851: real time      2.7088
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1447: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7691: real time      4.8089

 eigenvalue-minimisations  :  2635
 total energy-change (2. order) :-0.2234119E-03  (-0.2095871E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6687483 magnetization      -0.0018958

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  1.1489  1.1489  0.6192  0.6192  0.4631

  free energy =  -0.182336778565E+04  energy without entropy=  -0.182336778565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1484
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6376: real time      0.6431
  RMM-DIIS:  cpu time      2.3906: real time      2.4113
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3260: real time      4.3598

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.5474687E-04  (-0.5188939E-04)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6687483 magnetization      -0.0018958

  free energy =  -0.182336784040E+04  energy without entropy=  -0.182336784040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.001
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7079: real time      1.7217
    FORCOR:  cpu time      1.1918: real time      1.1977
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784040 eV

  energy  without entropy=    -1823.36784040  energy(sigma->0) =    -1823.36784040
 
 d Force = 0.7290793E-06[ 0.541E-06, 0.917E-06]  d Energy = 0.7155213E-05-0.643E-05
 d Force =-0.8936105E-04[-0.908E-04,-0.879E-04]  d Ewald  =-0.8936076E-04-0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003324    0.001706
  FORCE total and by dimension    0.029552    0.002934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000084
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.17E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.936
    WAVPRE:  cpu time      0.4629: real time      0.5248
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135683.67 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6285: real time      0.6335
     LOOP+:  cpu time     45.5925: real time     46.0203


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0163: real time      1.0214
     EDDAV:  cpu time      6.6551: real time      6.7108
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1462
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      7.9679: real time      8.0314

 eigenvalue-minimisations  :  4308
 total energy-change (2. order) : 0.4142270E-01  (-0.1170962E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6792555 magnetization       0.0001280

  free energy =  -0.182332636295E+04  energy without entropy=  -0.182332636295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0126: real time      1.0178
    EDDIAG:  cpu time      0.6455: real time      0.6511
  RMM-DIIS:  cpu time      3.4287: real time      3.4597
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5197: real time      5.5647

 eigenvalue-minimisations  :  3542
 total energy-change (2. order) :-0.3307654E-01  (-0.3312317E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706250 magnetization      -0.0007685

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6198
  0.6198

  free energy =  -0.182335943949E+04  energy without entropy=  -0.182335943949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1658
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6406: real time      0.6466
  RMM-DIIS:  cpu time      3.7528: real time      3.7925
    ORTHCH:  cpu time      0.1369: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8525: real time      5.9106

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) :-0.7540437E-02  (-0.7245647E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6670964 magnetization      -0.0009803

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5805
  0.5805  0.5805

  free energy =  -0.182336697992E+04  energy without entropy=  -0.182336697992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0121: real time      1.0173
    EDDIAG:  cpu time      0.6355: real time      0.6410
  RMM-DIIS:  cpu time      3.2981: real time      3.3267
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3778: real time      5.4203

 eigenvalue-minimisations  :  3333
 total energy-change (2. order) :-0.7003364E-03  (-0.6646175E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6685977 magnetization      -0.0006447

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  0.8868  0.8868  0.5575

  free energy =  -0.182336768026E+04  energy without entropy=  -0.182336768026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1681: real time      0.1694
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6397: real time      0.6454
  RMM-DIIS:  cpu time      2.7875: real time      2.8116
    ORTHCH:  cpu time      0.1680: real time      0.1691
       DOS:  cpu time      0.0192: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time      4.7955: real time      4.8330

 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.1396307E-03  (-0.1414034E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6685977 magnetization      -0.0006447

  free energy =  -0.182336781989E+04  energy without entropy=  -0.182336781989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.387   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0502: real time      0.0505
    FORNL :  cpu time      1.7114: real time      1.7246
    FORCOR:  cpu time      1.1899: real time      1.1960
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781989 eV

  energy  without entropy=    -1823.36781989  energy(sigma->0) =    -1823.36781989
 
 d Force = 0.6682062E-06[ 0.469E-06, 0.868E-06]  d Energy =-0.2050489E-04 0.212E-04
 d Force =-0.3887691E-04[-0.403E-04,-0.374E-04]  d Ewald  =-0.3887750E-04 0.589E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2150


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003446    0.001707
  FORCE total and by dimension    0.029563    0.002949
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000084
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367735 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.973
    WAVPRE:  cpu time     12.5487: real time     13.0162
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135683.42 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6277: real time      0.6328
     LOOP+:  cpu time     47.1064: real time     47.8679


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0321: real time      1.0374
     EDDAV:  cpu time      5.3129: real time      5.3572
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6419: real time      6.6940

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.3417764E-01  (-0.4915230E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6795672 magnetization       0.0023355

  free energy =  -0.182333350262E+04  energy without entropy=  -0.182333350262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0144: real time      1.0195
    EDDIAG:  cpu time      0.6522: real time      0.6578
  RMM-DIIS:  cpu time      3.3239: real time      3.3533
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4250: real time      5.4683

 eigenvalue-minimisations  :  3419
 total energy-change (2. order) :-0.2604289E-01  (-0.2608340E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6706095 magnetization       0.0013069

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.5491

  free energy =  -0.182335954551E+04  energy without entropy=  -0.182335954551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6420: real time      0.6477
  RMM-DIIS:  cpu time      3.7229: real time      3.7558
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8094: real time      5.8560

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.7610869E-02  (-0.7429613E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6658293 magnetization       0.0003927

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5045
  0.5045  0.5045

  free energy =  -0.182336715638E+04  energy without entropy=  -0.182336715638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6417: real time      0.6472
  RMM-DIIS:  cpu time      3.1165: real time      3.1446
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2056: real time      5.2476

 eigenvalue-minimisations  :  3175
 total energy-change (2. order) :-0.5543752E-03  (-0.5347276E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6673046 magnetization       0.0003645

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6204
  0.6918  0.6918  0.4775

  free energy =  -0.182336771076E+04  energy without entropy=  -0.182336771076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6390: real time      0.6448
  RMM-DIIS:  cpu time      2.6657: real time      2.6895
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6017: real time      4.6384

 eigenvalue-minimisations  :  2641
 total energy-change (2. order) :-0.1244661E-03  (-0.1288076E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6673046 magnetization       0.0003645

  free energy =  -0.182336783522E+04  energy without entropy=  -0.182336783522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1423
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      1.7458: real time      1.7590
    FORCOR:  cpu time      1.1987: real time      1.2049
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783522 eV

  energy  without entropy=    -1823.36783522  energy(sigma->0) =    -1823.36783522
 
 d Force = 0.6558565E-06[ 0.517E-06, 0.794E-06]  d Energy = 0.1533078E-04-0.147E-04
 d Force = 0.1411379E-04[ 0.126E-04, 0.156E-04]  d Ewald  = 0.1411369E-04 0.102E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2047: real time      1.2108


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003511    0.001707
  FORCE total and by dimension    0.029564    0.002825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000085
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
    WAVPRE:  cpu time      0.4370: real time      0.5204
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135683.23 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6253: real time      0.6307
     LOOP+:  cpu time     33.2083: real time     33.5543


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1473
    SETDIJ:  cpu time      1.0159: real time      1.0206
     EDDAV:  cpu time      5.1839: real time      5.2285
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.4960: real time      6.5481

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.3530714E-01  (-0.3623617E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6730476 magnetization       0.0008905

  free energy =  -0.182333240361E+04  energy without entropy=  -0.182333240361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1816: real time      0.1829
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.7318: real time      0.7377
  RMM-DIIS:  cpu time      3.3694: real time      4.4057
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5814: real time      6.6318

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.2643288E-01  (-0.2643566E-01)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6696041 magnetization      -0.0002445

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5382
  0.5382

  free energy =  -0.182335883650E+04  energy without entropy=  -0.182335883650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6414: real time      0.6471
  RMM-DIIS:  cpu time      3.6394: real time      3.6733
    ORTHCH:  cpu time      0.1275: real time      0.2434
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7165: real time      5.8789

 eigenvalue-minimisations  :  3753
 total energy-change (2. order) :-0.8232733E-02  (-0.7981798E-02)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6670060 magnetization      -0.0000556

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5242
  0.5242  0.5242

  free energy =  -0.182336706923E+04  energy without entropy=  -0.182336706923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6362: real time      0.6421
  RMM-DIIS:  cpu time      3.1573: real time      3.1871
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.2379: real time      5.2814

 eigenvalue-minimisations  :  3203
 total energy-change (2. order) :-0.6456497E-03  (-0.6128088E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6683969 magnetization      -0.0000277

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.7232  0.7232  0.4897

  free energy =  -0.182336771488E+04  energy without entropy=  -0.182336771488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      1.0120: real time      1.0188
    EDDIAG:  cpu time      0.6408: real time      0.6467
  RMM-DIIS:  cpu time      2.7193: real time      2.7440
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.6570: real time      4.6969

 eigenvalue-minimisations  :  2601
 total energy-change (2. order) :-0.1152169E-03  (-0.1165030E-03)
 number of electron    1199.9999728 magnetization      -0.0000000
 augmentation part      -31.6683969 magnetization      -0.0000277

  free energy =  -0.182336783010E+04  energy without entropy=  -0.182336783010E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0500: real time      0.0503
    FORNL :  cpu time      1.7101: real time      1.7239
    FORCOR:  cpu time      1.1902: real time      1.1959
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783010 eV

  energy  without entropy=    -1823.36783010  energy(sigma->0) =    -1823.36783010
 
 d Force = 0.6859883E-06[ 0.526E-06, 0.846E-06]  d Energy =-0.5126647E-05 0.581E-05
 d Force = 0.6743428E-04[ 0.659E-04, 0.689E-04]  d Ewald  = 0.6743470E-04-0.422E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2051: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003146    0.001667
  FORCE total and by dimension    0.028873    0.002795
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000086
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.957
    WAVPRE:  cpu time      0.4376: real time      0.4962
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135683.23 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6263: real time      0.6315
     LOOP+:  cpu time     33.1652: real time     34.6256


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1478
    SETDIJ:  cpu time      1.0149: real time      1.0198
     EDDAV:  cpu time      6.1568: real time      6.2118
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1767: real time      0.1778
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.5004: real time      7.5630

 eigenvalue-minimisations  :  3738
 total energy-change (2. order) : 0.3709001E-01  (-0.9663525E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6743578 magnetization      -0.0002201

  free energy =  -0.182333062487E+04  energy without entropy=  -0.182333062487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1525: real time      0.1537
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.6478: real time      0.6535
  RMM-DIIS:  cpu time      3.2776: real time      3.3076
    ORTHCH:  cpu time      0.1428: real time      0.1440
       DOS:  cpu time      0.0010: real time      0.0014
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3832: real time      5.4275

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.2875069E-01  (-0.2877174E-01)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6706420 magnetization       0.0003360

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5233
  0.5233

  free energy =  -0.182335937556E+04  energy without entropy=  -0.182335937556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1546: real time      0.1559
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6393: real time      0.6449
  RMM-DIIS:  cpu time      3.6040: real time      3.6360
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1447: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6968: real time      5.7422

 eigenvalue-minimisations  :  3692
 total energy-change (2. order) :-0.7641089E-02  (-0.7323034E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6682178 magnetization       0.0004333

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5414
  0.5414  0.5414

  free energy =  -0.182336701664E+04  energy without entropy=  -0.182336701664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0128: real time      1.0175
    EDDIAG:  cpu time      0.7261: real time      0.7344
  RMM-DIIS:  cpu time      3.1019: real time      3.1324
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2737: real time      5.3204

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) :-0.6758039E-03  (-0.6374165E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692971 magnetization       0.0002317

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6414
  0.7205  0.7205  0.4833

  free energy =  -0.182336769245E+04  energy without entropy=  -0.182336769245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1550: real time      0.1595
    SETDIJ:  cpu time      1.0129: real time      1.0175
    EDDIAG:  cpu time      0.6408: real time      0.6462
  RMM-DIIS:  cpu time      2.6439: real time      2.6666
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5904: real time      4.6288

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1360321E-03  (-0.1341839E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6692971 magnetization       0.0002317

  free energy =  -0.182336782848E+04  energy without entropy=  -0.182336782848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      1.7064: real time      1.7203
    FORCOR:  cpu time      1.1903: real time      1.1960
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782848 eV

  energy  without entropy=    -1823.36782848  energy(sigma->0) =    -1823.36782848
 
 d Force = 0.6038656E-06[ 0.373E-06, 0.835E-06]  d Energy =-0.1614630E-05 0.222E-05
 d Force = 0.1191092E-03[ 0.118E-03, 0.121E-03]  d Ewald  = 0.1191091E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2045: real time      1.2108


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002866    0.001645
  FORCE total and by dimension    0.028495    0.002731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000086
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367742 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.960
    WAVPRE:  cpu time      0.4882: real time      0.5556
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135683.36 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6248: real time      0.6299
     LOOP+:  cpu time     33.9658: real time     34.3078


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0170: real time      1.0218
     EDDAV:  cpu time      5.3553: real time      5.3977
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1464
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.6679: real time      6.7190

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.8007156E-02  (-0.2727574E-03)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6729281 magnetization       0.0004367

  free energy =  -0.182335968529E+04  energy without entropy=  -0.182335968529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1807: real time      0.1820
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6461: real time      0.6515
  RMM-DIIS:  cpu time      3.1728: real time      3.1999
    ORTHCH:  cpu time      0.1285: real time      0.1462
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2886: real time      5.3457

 eigenvalue-minimisations  :  3255
 total energy-change (2. order) :-0.5996616E-02  (-0.5996326E-02)
 number of electron    1199.9999728 magnetization       0.0000000
 augmentation part      -31.6710744 magnetization       0.0000270

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.5982

  free energy =  -0.182336568191E+04  energy without entropy=  -0.182336568191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0133: real time      1.0179
    EDDIAG:  cpu time      0.6439: real time      0.6498
  RMM-DIIS:  cpu time      3.5144: real time      3.5465
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6045: real time      5.6503

 eigenvalue-minimisations  :  3557
 total energy-change (2. order) :-0.2001799E-02  (-0.1954337E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697642 magnetization       0.0001240

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5944
  0.5944  0.5944

  free energy =  -0.182336768371E+04  energy without entropy=  -0.182336768371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6346: real time      0.6400
  RMM-DIIS:  cpu time      2.6354: real time      2.6584
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5690: real time      4.6044

 eigenvalue-minimisations  :  2572
 total energy-change (2. order) :-0.1367606E-03  (-0.1312997E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697642 magnetization       0.0001240

  free energy =  -0.182336782047E+04  energy without entropy=  -0.182336782047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1431: real time      0.1470
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7042: real time      1.7170
    FORCOR:  cpu time      1.1911: real time      1.1968
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782047 eV

  energy  without entropy=    -1823.36782047  energy(sigma->0) =    -1823.36782047
 
 d Force = 0.5495432E-06[ 0.429E-06, 0.670E-06]  d Energy =-0.8013165E-05 0.856E-05
 d Force = 0.1701929E-03[ 0.169E-03, 0.172E-03]  d Ewald  = 0.1701929E-03 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002890    0.001622
  FORCE total and by dimension    0.028098    0.002751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367820  see above
  kinetic energy EKIN   =         0.000087
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367734 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.971
    WAVPRE:  cpu time      0.4460: real time      0.5042
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135683.61 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6314
     LOOP+:  cpu time     27.6126: real time     27.9543


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1490
    SETDIJ:  cpu time      1.0167: real time      1.0214
     EDDAV:  cpu time      5.6030: real time      5.6484
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.9194: real time      6.9720

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.3051472E-01  (-0.6096572E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6743624 magnetization       0.0005852

  free energy =  -0.182333716898E+04  energy without entropy=  -0.182333716898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6470: real time      0.6525
  RMM-DIIS:  cpu time      3.2332: real time      3.2604
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3272: real time      5.3679

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) :-0.2389575E-01  (-0.2390502E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711790 magnetization       0.0016596

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5397
  0.5397

  free energy =  -0.182336106474E+04  energy without entropy=  -0.182336106474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6362: real time      0.6416
  RMM-DIIS:  cpu time      3.5267: real time      3.5579
    ORTHCH:  cpu time      0.1895: real time      0.1932
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6612: real time      5.7084

 eigenvalue-minimisations  :  3655
 total energy-change (2. order) :-0.5964021E-02  (-0.5696650E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689551 magnetization       0.0011007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5564
  0.5564  0.5564

  free energy =  -0.182336702876E+04  energy without entropy=  -0.182336702876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1708: real time      0.1723
    SETDIJ:  cpu time      1.0125: real time      1.0172
    EDDIAG:  cpu time      0.6376: real time      0.6432
  RMM-DIIS:  cpu time      3.1431: real time      3.1699
    ORTHCH:  cpu time      0.1373: real time      0.1382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2489: real time      5.2892

 eigenvalue-minimisations  :  3037
 total energy-change (2. order) :-0.6994244E-03  (-0.6601633E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697107 magnetization       0.0006872

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.7073  0.7073  0.4749

  free energy =  -0.182336772818E+04  energy without entropy=  -0.182336772818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1613
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6363: real time      0.6418
  RMM-DIIS:  cpu time      2.5590: real time      2.5806
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5016: real time      4.5396

 eigenvalue-minimisations  :  2487
 total energy-change (2. order) :-0.1070872E-03  (-0.1048240E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697107 magnetization       0.0006872

  free energy =  -0.182336783527E+04  energy without entropy=  -0.182336783527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1423: real time      0.1433
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7135: real time      1.7274
    FORCOR:  cpu time      1.9652: real time      1.9742
    FORHAR:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783527 eV

  energy  without entropy=    -1823.36783527  energy(sigma->0) =    -1823.36783527
 
 d Force = 0.4422507E-06[ 0.168E-06, 0.717E-06]  d Energy = 0.1480346E-04-0.144E-04
 d Force = 0.2221717E-03[ 0.221E-03, 0.224E-03]  d Ewald  = 0.2221716E-03 0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2107: real time      1.2174


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002684    0.001596
  FORCE total and by dimension    0.027639    0.002659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367835  see above
  kinetic energy EKIN   =         0.000087
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.941
    WAVPRE:  cpu time      0.4360: real time      0.4868
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135683.73 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6261: real time      0.6311
     LOOP+:  cpu time     33.9184: real time     34.2280


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1524
    SETDIJ:  cpu time      1.0164: real time      1.0219
     EDDAV:  cpu time      7.0486: real time      7.0974
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.3660: real time      8.4229

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.1372953E-01  (-0.3212952E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6724839 magnetization       0.0011434

  free energy =  -0.182335399865E+04  energy without entropy=  -0.182335399865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1884: real time      0.1898
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6520: real time      0.6576
  RMM-DIIS:  cpu time      3.1901: real time      3.2193
    ORTHCH:  cpu time      0.1988: real time      0.2005
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3906: real time      5.4346

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.1016831E-01  (-0.1016909E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706472 magnetization       0.0007595

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  0.5760

  free energy =  -0.182336416696E+04  energy without entropy=  -0.182336416696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0143: real time      1.0193
    EDDIAG:  cpu time      0.6360: real time      0.6415
  RMM-DIIS:  cpu time      3.6206: real time      3.6523
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7031: real time      5.7486

 eigenvalue-minimisations  :  3662
 total energy-change (2. order) :-0.3388066E-02  (-0.3296404E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692398 magnetization       0.0003242

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  0.5390  0.5390

  free energy =  -0.182336755502E+04  energy without entropy=  -0.182336755502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1495
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      2.8405: real time      2.8642
    ORTHCH:  cpu time      0.1421: real time      0.1436
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9325: real time      4.9703

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.2379606E-03  (-0.2240768E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699737 magnetization       0.0001845

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.8151  0.8151  0.5510

  free energy =  -0.182336779298E+04  energy without entropy=  -0.182336779298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0118: real time      1.0167
    EDDIAG:  cpu time      0.6375: real time      0.6432
  RMM-DIIS:  cpu time      2.4515: real time      2.4721
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3869: real time      4.4206

 eigenvalue-minimisations  :  2343
 total energy-change (2. order) :-0.5576575E-04  (-0.5639124E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699737 magnetization       0.0001845

  free energy =  -0.182336784875E+04  energy without entropy=  -0.182336784875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1428
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7046: real time      1.7182
    FORCOR:  cpu time      1.1998: real time      1.2058
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784875 eV

  energy  without entropy=    -1823.36784875  energy(sigma->0) =    -1823.36784875
 
 d Force = 0.2648820E-06[ 0.912E-07, 0.439E-06]  d Energy = 0.1347811E-04-0.132E-04
 d Force = 0.2694400E-03[ 0.268E-03, 0.271E-03]  d Ewald  = 0.2694400E-03 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002638    0.001556
  FORCE total and by dimension    0.026954    0.002608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367849  see above
  kinetic energy EKIN   =         0.000088
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.957
    WAVPRE:  cpu time      0.4315: real time      0.5257
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135683.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6324
     LOOP+:  cpu time     34.2555: real time     34.6188


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1504
    SETDIJ:  cpu time      1.0160: real time      1.0210
     EDDAV:  cpu time      5.5637: real time      5.6102
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1484: real time      0.1494
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.8806: real time      6.9347

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) : 0.2473761E-01  (-0.3998376E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720431 magnetization       0.0003758

  free energy =  -0.182334305538E+04  energy without entropy=  -0.182334305538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1517
    SETDIJ:  cpu time      1.0117: real time      1.0167
    EDDIAG:  cpu time      0.6449: real time      0.6503
  RMM-DIIS:  cpu time      3.2797: real time      3.3191
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1475: real time      0.1486
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3755: real time      5.4288

 eigenvalue-minimisations  :  3315
 total energy-change (2. order) :-0.1947281E-01  (-0.1947760E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710665 magnetization       0.0000697

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5174
  0.5174

  free energy =  -0.182336252819E+04  energy without entropy=  -0.182336252819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6378: real time      0.6433
  RMM-DIIS:  cpu time      3.6619: real time      3.6927
    ORTHCH:  cpu time      0.1275: real time      0.1676
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7358: real time      5.8195

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.4754080E-02  (-0.4474174E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699862 magnetization      -0.0000417

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5527
  0.5527  0.5527

  free energy =  -0.182336728227E+04  energy without entropy=  -0.182336728227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1623: real time      0.1682
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.6382: real time      0.6438
  RMM-DIIS:  cpu time      2.9599: real time      2.9843
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.0585: real time      5.1011

 eigenvalue-minimisations  :  2878
 total energy-change (2. order) :-0.4671005E-03  (-0.4265001E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706073 magnetization      -0.0000374

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.7374  0.7374  0.4851

  free energy =  -0.182336774937E+04  energy without entropy=  -0.182336774937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0132: real time      1.0179
    EDDIAG:  cpu time      0.6402: real time      0.6456
  RMM-DIIS:  cpu time      2.5766: real time      2.5981
    ORTHCH:  cpu time      0.1368: real time      0.1380
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5162: real time      4.5502

 eigenvalue-minimisations  :  2366
 total energy-change (2. order) :-0.9045077E-04  (-0.8710929E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706073 magnetization      -0.0000374

  free energy =  -0.182336783982E+04  energy without entropy=  -0.182336783982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000   0.000
  235        0.000  -0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7097: real time      1.7231
    FORCOR:  cpu time      1.1899: real time      1.1956
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783982 eV

  energy  without entropy=    -1823.36783982  energy(sigma->0) =    -1823.36783982
 
 d Force = 0.1477596E-06[-0.500E-07, 0.346E-06]  d Energy =-0.8926647E-05 0.907E-05
 d Force = 0.3146826E-03[ 0.313E-03, 0.316E-03]  d Ewald  = 0.3146828E-03-0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002720    0.001532
  FORCE total and by dimension    0.026534    0.002634
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000088
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.950
    WAVPRE:  cpu time      0.4373: real time      0.4964
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135683.80 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6255: real time      0.6306
     LOOP+:  cpu time     33.0408: real time     33.4290


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1512
    SETDIJ:  cpu time      1.0143: real time      1.0192
     EDDAV:  cpu time      5.3111: real time      5.3545
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.6244: real time      6.6752

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.9454487E-02  (-0.2023911E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6725250 magnetization       0.0008437

  free energy =  -0.182335829489E+04  energy without entropy=  -0.182335829489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1715: real time      0.1727
    SETDIJ:  cpu time      1.0131: real time      1.0179
    EDDIAG:  cpu time      0.8699: real time      0.8767
  RMM-DIIS:  cpu time      3.1972: real time      3.2243
    ORTHCH:  cpu time      0.1382: real time      0.1393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5381: real time      5.5799

 eigenvalue-minimisations  :  3292
 total energy-change (2. order) :-0.7066052E-02  (-0.7066446E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6710418 magnetization       0.0004768

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5662
  0.5662

  free energy =  -0.182336536094E+04  energy without entropy=  -0.182336536094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0129: real time      1.0175
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      3.5227: real time      3.5544
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6069: real time      5.6519

 eigenvalue-minimisations  :  3606
 total energy-change (2. order) :-0.2292982E-02  (-0.2233757E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699211 magnetization       0.0001625

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5536
  0.5536  0.5536

  free energy =  -0.182336765392E+04  energy without entropy=  -0.182336765392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.7051: real time      0.7109
  RMM-DIIS:  cpu time      2.6809: real time      2.7055
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6847: real time      4.7222

 eigenvalue-minimisations  :  2615
 total energy-change (2. order) :-0.1610147E-03  (-0.1524538E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699211 magnetization       0.0001625

  free energy =  -0.182336781493E+04  energy without entropy=  -0.182336781493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0534: real time      0.0543
    FORNL :  cpu time      1.7498: real time      1.7643
    FORCOR:  cpu time      1.1899: real time      1.1957
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781493 eV

  energy  without entropy=    -1823.36781493  energy(sigma->0) =    -1823.36781493
 
 d Force = 0.2136205E-07[-0.150E-06, 0.193E-06]  d Energy =-0.2488794E-04 0.249E-04
 d Force = 0.3596384E-03[ 0.358E-03, 0.361E-03]  d Ewald  = 0.3596379E-03 0.553E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002771    0.001492
  FORCE total and by dimension    0.025838    0.002693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367815  see above
  kinetic energy EKIN   =         0.000088
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367727 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.942
    WAVPRE:  cpu time      0.4355: real time      0.4924
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.11 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6271: real time      0.6321
     LOOP+:  cpu time     27.9718: real time     28.2631


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1475
    SETDIJ:  cpu time      1.0165: real time      1.0212
     EDDAV:  cpu time      7.2287: real time      7.2892
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      8.5460: real time      8.6137

 eigenvalue-minimisations  :  4854
 total energy-change (2. order) : 0.2052204E+00  (-0.4225995E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6617736 magnetization      -0.0101898

  free energy =  -0.182316243347E+04  energy without entropy=  -0.182316243347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.7312: real time      0.7383
  RMM-DIIS:  cpu time      3.3424: real time      3.3736
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5195: real time      5.5655

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.1701722E+00  (-0.1702054E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6667352 magnetization      -0.0005157

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4668
  0.4668

  free energy =  -0.182333260565E+04  energy without entropy=  -0.182333260565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6441: real time      0.6496
  RMM-DIIS:  cpu time      3.5617: real time      3.5930
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6516: real time      5.6962

 eigenvalue-minimisations  :  3667
 total energy-change (2. order) :-0.3062994E-01  (-0.2552995E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6671713 magnetization       0.0014627

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.5764  0.5764

  free energy =  -0.182336323559E+04  energy without entropy=  -0.182336323559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1661
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6389: real time      0.6442
  RMM-DIIS:  cpu time      3.3874: real time      3.4164
    ORTHCH:  cpu time      0.1714: real time      0.1727
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.2022: real time      0.2033
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      5.5684: real time      5.6280

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.3951203E-02  (-0.3643398E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6690816 magnetization       0.0015134

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6082
  0.6879  0.6879  0.4487

  free energy =  -0.182336718679E+04  energy without entropy=  -0.182336718679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1593: real time      0.1607
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6411: real time      0.6467
  RMM-DIIS:  cpu time      2.9036: real time      2.9286
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1489: real time      0.1500
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0071: real time      5.0461

 eigenvalue-minimisations  :  2903
 total energy-change (2. order) :-0.5539466E-03  (-0.5329142E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698404 magnetization       0.0010588

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.8634  0.8634  0.4754  0.4754

  free energy =  -0.182336774074E+04  energy without entropy=  -0.182336774074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6388: real time      0.6441
  RMM-DIIS:  cpu time      2.4709: real time      2.4920
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4075: real time      4.4411

 eigenvalue-minimisations  :  2403
 total energy-change (2. order) :-0.9291955E-04  (-0.8569879E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698404 magnetization       0.0010588

  free energy =  -0.182336783366E+04  energy without entropy=  -0.182336783366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7051: real time      1.7182
    FORCOR:  cpu time      1.1896: real time      1.1972
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783366 eV

  energy  without entropy=    -1823.36783366  energy(sigma->0) =    -1823.36783366
 
 d Force =-0.2152063E-06[-0.506E-06, 0.752E-07]  d Energy = 0.1872348E-04-0.189E-04
 d Force = 0.4011139E-03[ 0.400E-03, 0.403E-03]  d Ewald  = 0.4011142E-03-0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2056: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002929    0.001508
  FORCE total and by dimension    0.026126    0.002684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367834  see above
  kinetic energy EKIN   =         0.000088
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.17E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.969
    WAVPRE:  cpu time      0.4995: real time      0.5660
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135684.67 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6372: real time      0.6424
     LOOP+:  cpu time     40.2438: real time     40.6603


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1503
    SETDIJ:  cpu time      1.0149: real time      1.0199
     EDDAV:  cpu time      5.1849: real time      5.2284
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1475: real time      0.1484
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.4997: real time      6.5508

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.1812326E-01  (-0.3026787E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717485 magnetization       0.0018775

  free energy =  -0.182334961748E+04  energy without entropy=  -0.182334961748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1739: real time      0.1753
    SETDIJ:  cpu time      1.0145: real time      1.0194
    EDDIAG:  cpu time      0.6469: real time      0.6524
  RMM-DIIS:  cpu time      3.2644: real time      3.2928
    ORTHCH:  cpu time      0.1391: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3884: real time      5.4310

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1350736E-01  (-0.1349399E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703559 magnetization       0.0014913

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.6585

  free energy =  -0.182336312483E+04  energy without entropy=  -0.182336312483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.7204: real time      0.7261
  RMM-DIIS:  cpu time      3.9289: real time      3.9624
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.0964: real time      6.1437

 eigenvalue-minimisations  :  3715
 total energy-change (2. order) :-0.4315905E-02  (-0.4210297E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696238 magnetization       0.0006563

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  0.8835  0.6669

  free energy =  -0.182336744074E+04  energy without entropy=  -0.182336744074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6515: real time      0.6571
  RMM-DIIS:  cpu time      2.8644: real time      2.8902
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1480: real time      0.1492
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9643: real time      5.0041

 eigenvalue-minimisations  :  2891
 total energy-change (2. order) :-0.3206479E-03  (-0.3070838E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712863 magnetization       0.0002872

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0342
  1.7768  0.6629  0.6629

  free energy =  -0.182336776139E+04  energy without entropy=  -0.182336776139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0118: real time      1.0169
    EDDIAG:  cpu time      0.6459: real time      0.6513
  RMM-DIIS:  cpu time      2.7023: real time      2.7506
    ORTHCH:  cpu time      0.2083: real time      0.2099
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7174: real time      4.7791

 eigenvalue-minimisations  :  2369
 total energy-change (2. order) :-0.7970451E-04  (-0.7771051E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712863 magnetization       0.0002872

  free energy =  -0.182336784109E+04  energy without entropy=  -0.182336784109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000  -0.000
  294        0.000  -0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1433
    FORLOC:  cpu time      0.0520: real time      0.0522
    FORNL :  cpu time      1.7635: real time      1.7885
    FORCOR:  cpu time      1.1918: real time      1.1979
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784109 eV

  energy  without entropy=    -1823.36784109  energy(sigma->0) =    -1823.36784109
 
 d Force =-0.5231700E-06[-0.777E-06,-0.269E-06]  d Energy = 0.7433817E-05-0.796E-05
 d Force = 0.4362662E-03[ 0.435E-03, 0.438E-03]  d Ewald  = 0.4362664E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002963    0.001507
  FORCE total and by dimension    0.026095    0.002909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367841  see above
  kinetic energy EKIN   =         0.000087
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367754 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.923 BETA=-0.930
    WAVPRE:  cpu time     13.7073: real time     14.2173
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135685.17 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6279: real time      0.6330
     LOOP+:  cpu time     46.4743: real time     47.3195


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0183: real time      1.0234
     EDDAV:  cpu time      5.5117: real time      5.5572
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.8254: real time      6.8785

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.3381565E-01  (-0.2606150E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6766563 magnetization      -0.0020607

  free energy =  -0.182333394574E+04  energy without entropy=  -0.182333394574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1500
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6513: real time      0.6570
  RMM-DIIS:  cpu time      3.3220: real time      3.3499
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4212: real time      5.4632

 eigenvalue-minimisations  :  3350
 total energy-change (2. order) :-0.2614932E-01  (-0.2617453E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714556 magnetization      -0.0016015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6204
  0.6204

  free energy =  -0.182336009506E+04  energy without entropy=  -0.182336009506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6376: real time      0.6430
  RMM-DIIS:  cpu time      3.5926: real time      3.6243
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6761: real time      5.7213

 eigenvalue-minimisations  :  3721
 total energy-change (2. order) :-0.7002040E-02  (-0.6810972E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6684624 magnetization      -0.0009013

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6954
  0.6954  0.6954

  free energy =  -0.182336709710E+04  energy without entropy=  -0.182336709710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1480
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6405: real time      0.6459
  RMM-DIIS:  cpu time      3.0499: real time      3.0764
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1357: real time      5.1761

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.6305755E-03  (-0.6192953E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699358 magnetization      -0.0005173

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8684
  1.0119  0.9545  0.6387

  free energy =  -0.182336772767E+04  energy without entropy=  -0.182336772767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1665: real time      0.1678
    SETDIJ:  cpu time      1.0126: real time      1.0178
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      2.6854: real time      2.7085
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6413: real time      4.6775

 eigenvalue-minimisations  :  2554
 total energy-change (2. order) :-0.1096017E-03  (-0.1115227E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699358 magnetization      -0.0005173

  free energy =  -0.182336783727E+04  energy without entropy=  -0.182336783727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.093 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7075: real time      1.7207
    FORCOR:  cpu time      1.1912: real time      1.1972
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36783727 eV

  energy  without entropy=    -1823.36783727  energy(sigma->0) =    -1823.36783727
 
 d Force =-0.7640134E-06[-0.979E-06,-0.549E-06]  d Energy =-0.3819332E-05 0.306E-05
 d Force = 0.4677989E-03[ 0.466E-03, 0.469E-03]  d Ewald  = 0.4677987E-03 0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002981    0.001505
  FORCE total and by dimension    0.026068    0.002937
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367837  see above
  kinetic energy EKIN   =         0.000086
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.951
    WAVPRE:  cpu time      0.4337: real time      0.5136
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135685.61 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6275: real time      0.6329
     LOOP+:  cpu time     33.1745: real time     33.5167


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1480
    SETDIJ:  cpu time      1.0150: real time      1.0199
     EDDAV:  cpu time      5.2792: real time      5.3260
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.5895: real time      6.6440

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1336491E-01  (-0.3307294E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6736961 magnetization      -0.0012101

  free energy =  -0.182335436276E+04  energy without entropy=  -0.182335436276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0147: real time      1.0195
    EDDIAG:  cpu time      0.7220: real time      0.7294
  RMM-DIIS:  cpu time      3.2284: real time      3.2557
    ORTHCH:  cpu time      0.1420: real time      0.1438
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4041: real time      5.4476

 eigenvalue-minimisations  :  3284
 total energy-change (2. order) :-0.9973623E-02  (-0.9978241E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713091 magnetization      -0.0016653

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5794
  0.5794

  free energy =  -0.182336433638E+04  energy without entropy=  -0.182336433638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6431: real time      0.6486
  RMM-DIIS:  cpu time      3.4132: real time      3.4447
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5019: real time      5.5472

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.3199843E-02  (-0.3120492E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698355 magnetization      -0.0008257

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5278
  0.5278  0.5278

  free energy =  -0.182336753622E+04  energy without entropy=  -0.182336753622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0126: real time      1.0174
    EDDIAG:  cpu time      0.6789: real time      0.6853
  RMM-DIIS:  cpu time      2.6433: real time      2.6660
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7672: real time      4.8044

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.2579260E-03  (-0.2479238E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703348 magnetization      -0.0005723

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6564
  0.7220  0.7220  0.5254

  free energy =  -0.182336779415E+04  energy without entropy=  -0.182336779415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1495
    SETDIJ:  cpu time      1.0085: real time      1.0197
    EDDIAG:  cpu time      0.6788: real time      0.6842
  RMM-DIIS:  cpu time      2.3282: real time      2.3485
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3013: real time      4.3406

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) :-0.5392149E-04  (-0.5387631E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703348 magnetization      -0.0005723

  free energy =  -0.182336784807E+04  energy without entropy=  -0.182336784807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7024: real time      1.7169
    FORCOR:  cpu time      1.1900: real time      1.1956
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784807 eV

  energy  without entropy=    -1823.36784807  energy(sigma->0) =    -1823.36784807
 
 d Force =-0.9774912E-06[-0.120E-05,-0.754E-06]  d Energy = 0.1079927E-04-0.118E-04
 d Force = 0.4952710E-03[ 0.494E-03, 0.497E-03]  d Ewald  = 0.4952712E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2045: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002944    0.001513
  FORCE total and by dimension    0.026202    0.002913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367848  see above
  kinetic energy EKIN   =         0.000085
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.965
    WAVPRE:  cpu time      0.4376: real time      0.4947
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135686.48 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6251: real time      0.6302
     LOOP+:  cpu time     32.0435: real time     32.3630


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1474
    SETDIJ:  cpu time      1.0157: real time      1.0205
     EDDAV:  cpu time      8.1849: real time      8.2889
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      9.4992: real time      9.6106

 eigenvalue-minimisations  :  5412
 total energy-change (2. order) : 0.1592659E+00  (-0.1306191E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6644836 magnetization      -0.0084964

  free energy =  -0.182320852823E+04  energy without entropy=  -0.182320852823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1470
    SETDIJ:  cpu time      1.0145: real time      1.0192
    EDDIAG:  cpu time      0.6526: real time      0.6580
  RMM-DIIS:  cpu time      3.3386: real time      3.3676
    ORTHCH:  cpu time      0.1282: real time      0.1442
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4280: real time      5.4855

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.1320333E+00  (-0.1320679E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6665545 magnetization      -0.0021294

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4663
  0.4663

  free energy =  -0.182334056148E+04  energy without entropy=  -0.182334056148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6393: real time      0.6453
  RMM-DIIS:  cpu time      3.6555: real time      3.6872
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1822: real time      0.1833
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.7799: real time      5.8255

 eigenvalue-minimisations  :  3679
 total energy-change (2. order) :-0.2337292E-01  (-0.2073861E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6662908 magnetization      -0.0000900

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5681
  0.5681  0.5681

  free energy =  -0.182336393439E+04  energy without entropy=  -0.182336393439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1899: real time      0.1913
    SETDIJ:  cpu time      1.0202: real time      1.0249
    EDDIAG:  cpu time      0.6387: real time      0.6443
  RMM-DIIS:  cpu time      3.4777: real time      3.5087
    ORTHCH:  cpu time      0.1480: real time      0.1490
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6239: real time      5.6686

 eigenvalue-minimisations  :  3579
 total energy-change (2. order) :-0.3392422E-02  (-0.3209283E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6682960 magnetization       0.0001110

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6777  0.6777  0.4507

  free energy =  -0.182336732682E+04  energy without entropy=  -0.182336732682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0127: real time      1.0172
    EDDIAG:  cpu time      0.6390: real time      0.6447
  RMM-DIIS:  cpu time      2.9833: real time      3.0099
    ORTHCH:  cpu time      0.1397: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time      5.0698: real time      5.1246

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.4431633E-03  (-0.4364109E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695331 magnetization       0.0000677

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.8675  0.8675  0.4835  0.4835

  free energy =  -0.182336776998E+04  energy without entropy=  -0.182336776998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0126: real time      1.0172
    EDDIAG:  cpu time      0.6997: real time      0.7332
  RMM-DIIS:  cpu time      2.4364: real time      2.4579
    ORTHCH:  cpu time      0.2063: real time      0.2088
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5039: real time      4.5672

 eigenvalue-minimisations  :  2342
 total energy-change (2. order) :-0.7026805E-04  (-0.6692960E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695331 magnetization       0.0000677

  free energy =  -0.182336784025E+04  energy without entropy=  -0.182336784025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0499: real time      0.0502
    FORNL :  cpu time      1.7087: real time      1.7216
    FORCOR:  cpu time      1.1918: real time      1.1974
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784025 eV

  energy  without entropy=    -1823.36784025  energy(sigma->0) =    -1823.36784025
 
 d Force =-0.1190935E-05[-0.141E-05,-0.973E-06]  d Energy =-0.7823706E-05 0.663E-05
 d Force = 0.5180804E-03[ 0.517E-03, 0.519E-03]  d Ewald  = 0.5180806E-03-0.153E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2073: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002946    0.001526
  FORCE total and by dimension    0.026437    0.002912
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367840  see above
  kinetic energy EKIN   =         0.000084
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.918 BETA=-0.924
    WAVPRE:  cpu time      0.4314: real time      0.4924
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135687.30 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6256: real time      0.6307
     LOOP+:  cpu time     41.3763: real time     41.8665


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1479
    SETDIJ:  cpu time      1.0153: real time      1.0199
     EDDAV:  cpu time      6.2112: real time      6.3821
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.5244: real time      7.7023

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1241246E-01  (-0.2722303E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6719116 magnetization       0.0007932

  free energy =  -0.182335535752E+04  energy without entropy=  -0.182335535752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0128: real time      1.0175
    EDDIAG:  cpu time      0.9480: real time      0.9544
  RMM-DIIS:  cpu time      3.3315: real time      3.3608
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7234: real time      5.7671

 eigenvalue-minimisations  :  3325
 total energy-change (2. order) :-0.9319685E-02  (-0.9316816E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709353 magnetization       0.0007797

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.182336467721E+04  energy without entropy=  -0.182336467721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1586: real time      0.1649
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      3.5743: real time      3.6056
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6714: real time      5.7216

 eigenvalue-minimisations  :  3647
 total energy-change (2. order) :-0.2895174E-02  (-0.2822600E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701957 magnetization       0.0003622

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133  0.7133

  free energy =  -0.182336757238E+04  energy without entropy=  -0.182336757238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1482
    SETDIJ:  cpu time      1.0117: real time      1.0167
    EDDIAG:  cpu time      0.6361: real time      0.6417
  RMM-DIIS:  cpu time      2.7570: real time      2.7831
    ORTHCH:  cpu time      0.1381: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8375: real time      4.8775

 eigenvalue-minimisations  :  2731
 total energy-change (2. order) :-0.2179639E-03  (-0.2083175E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711892 magnetization       0.0001589

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9994
  1.6469  0.7130  0.6383

  free energy =  -0.182336779035E+04  energy without entropy=  -0.182336779035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1507
    SETDIJ:  cpu time      1.0100: real time      1.0203
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      2.3894: real time      2.4096
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3266: real time      4.3650

 eigenvalue-minimisations  :  2305
 total energy-change (2. order) :-0.5375367E-04  (-0.5284766E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711892 magnetization       0.0001589

  free energy =  -0.182336784410E+04  energy without entropy=  -0.182336784410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      1.7110: real time      1.7240
    FORCOR:  cpu time      1.1902: real time      1.1961
    FORHAR:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784410 eV

  energy  without entropy=    -1823.36784410  energy(sigma->0) =    -1823.36784410
 
 d Force =-0.1418907E-05[-0.166E-05,-0.118E-05]  d Energy = 0.3853056E-05-0.527E-05
 d Force = 0.5347409E-03[ 0.534E-03, 0.536E-03]  d Ewald  = 0.5347409E-03-0.582E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002877    0.001579
  FORCE total and by dimension    0.027341    0.002847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367844  see above
  kinetic energy EKIN   =         0.000083
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.17E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.977
    WAVPRE:  cpu time      0.4380: real time      0.5024
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135687.90 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6266: real time      0.6317
     LOOP+:  cpu time     33.5649: real time     34.0349


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1512: real time      0.1528
    SETDIJ:  cpu time      1.0167: real time      1.0220
     EDDAV:  cpu time      5.3439: real time      5.3866
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6603: real time      6.7109

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1788494E-01  (-0.1831632E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6767212 magnetization       0.0004773

  free energy =  -0.182334990541E+04  energy without entropy=  -0.182334990541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1829: real time      0.1842
    SETDIJ:  cpu time      1.0143: real time      1.0196
    EDDIAG:  cpu time      0.6493: real time      0.6547
  RMM-DIIS:  cpu time      3.2597: real time      3.2877
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.3925: real time      5.4345

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.1334379E-01  (-0.1336578E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6718410 magnetization       0.0006157

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  0.6329

  free energy =  -0.182336324920E+04  energy without entropy=  -0.182336324920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      3.5700: real time      3.6014
    ORTHCH:  cpu time      0.1397: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1646: real time      0.1675
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6773: real time      5.7247

 eigenvalue-minimisations  :  3642
 total energy-change (2. order) :-0.4233157E-02  (-0.4122183E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692675 magnetization       0.0002841

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6762
  0.6762  0.6762

  free energy =  -0.182336748235E+04  energy without entropy=  -0.182336748235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6397: real time      0.6455
  RMM-DIIS:  cpu time      3.0582: real time      3.0854
    ORTHCH:  cpu time      0.1410: real time      0.1422
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1466: real time      5.1882

 eigenvalue-minimisations  :  2845
 total energy-change (2. order) :-0.2979374E-03  (-0.2850873E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704208 magnetization       0.0001486

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9038
  1.2443  0.8305  0.6367

  free energy =  -0.182336778029E+04  energy without entropy=  -0.182336778029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6403: real time      0.6458
  RMM-DIIS:  cpu time      2.4518: real time      2.4727
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3885: real time      4.4222

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.6081452E-04  (-0.6153788E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704208 magnetization       0.0001486

  free energy =  -0.182336784111E+04  energy without entropy=  -0.182336784111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1423: real time      0.1432
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7075: real time      1.7203
    FORCOR:  cpu time      1.1902: real time      1.1963
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36784111 eV

  energy  without entropy=    -1823.36784111  energy(sigma->0) =    -1823.36784111
 
 d Force =-0.1635532E-05[-0.186E-05,-0.141E-05]  d Energy =-0.2995024E-05 0.136E-05
 d Force = 0.5479924E-03[ 0.547E-03, 0.549E-03]  d Ewald  = 0.5479924E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2159


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.002979    0.001624
  FORCE total and by dimension    0.028134    0.002821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367841  see above
  kinetic energy EKIN   =         0.000081
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.996
    WAVPRE:  cpu time      0.4353: real time      0.4942
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135688.84 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6262: real time      0.6310
     LOOP+:  cpu time     32.7390: real time     33.0577


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0166: real time      1.0215
     EDDAV:  cpu time      6.2271: real time      6.2765
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      7.5493: real time      7.6060

 eigenvalue-minimisations  :  3918
 total energy-change (2. order) : 0.3282904E-01  (-0.7232904E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715449 magnetization      -0.0007625

  free energy =  -0.182333495125E+04  energy without entropy=  -0.182333495125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1522: real time      0.1998
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.2610: real time      3.2890
    ORTHCH:  cpu time      0.1431: real time      0.1445
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3672: real time      5.4557

 eigenvalue-minimisations  :  3362
 total energy-change (2. order) :-0.2510405E-01  (-0.2511104E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701500 magnetization      -0.0003446

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5266
  0.5266

  free energy =  -0.182336005530E+04  energy without entropy=  -0.182336005530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.7270: real time      0.7350
  RMM-DIIS:  cpu time      3.6054: real time      3.6384
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7765: real time      5.8257

 eigenvalue-minimisations  :  3625
 total energy-change (2. order) :-0.6985972E-02  (-0.6695976E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691557 magnetization      -0.0000016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5240
  0.5240  0.5240

  free energy =  -0.182336704128E+04  energy without entropy=  -0.182336704128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1452: real time      0.1464
    SETDIJ:  cpu time      1.0137: real time      1.0185
    EDDIAG:  cpu time      0.6379: real time      0.6434
  RMM-DIIS:  cpu time      3.1100: real time      3.1367
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1475: real time      0.1485
    MIXING:  cpu time      0.0026: real time      0.0097
    --------------------------------------------
      LOOP:  cpu time      5.1946: real time      5.2420

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) :-0.6811134E-03  (-0.6424898E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698705 magnetization       0.0000461

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6742  0.6742  0.4696

  free energy =  -0.182336772239E+04  energy without entropy=  -0.182336772239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1491
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6415: real time      0.6471
  RMM-DIIS:  cpu time      2.5533: real time      2.5756
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4928: real time      4.5281

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.1055302E-03  (-0.1027734E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6698705 magnetization       0.0000461

  free energy =  -0.182336782792E+04  energy without entropy=  -0.182336782792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0502: real time      0.0505
    FORNL :  cpu time      1.7107: real time      1.7238
    FORCOR:  cpu time      1.1906: real time      1.1969
    FORHAR:  cpu time      0.0732: real time      0.0735
    MIXING:  cpu time      0.0091: real time      0.0092
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782792 eV

  energy  without entropy=    -1823.36782792  energy(sigma->0) =    -1823.36782792
 
 d Force =-0.1814398E-05[-0.203E-05,-0.160E-05]  d Energy =-0.1318685E-04 0.114E-04
 d Force = 0.5561052E-03[ 0.555E-03, 0.557E-03]  d Ewald  = 0.5561049E-03 0.284E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2533: real time      1.2600


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003006    0.001652
  FORCE total and by dimension    0.028611    0.002856
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367828  see above
  kinetic energy EKIN   =         0.000079
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.948
    WAVPRE:  cpu time      0.4378: real time      0.4942
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135689.60 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6281: real time      0.6332
     LOOP+:  cpu time     33.9270: real time     34.3060


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1470
    SETDIJ:  cpu time      1.0158: real time      1.0209
     EDDAV:  cpu time      6.3136: real time      6.3666
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.6257: real time      7.6863

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.3576145E-01  (-0.1277143E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703355 magnetization       0.0010433

  free energy =  -0.182333196093E+04  energy without entropy=  -0.182333196093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1745: real time      0.1758
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6487: real time      0.6540
  RMM-DIIS:  cpu time      3.2968: real time      3.3270
    ORTHCH:  cpu time      0.1906: real time      0.2096
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.1521: real time      0.1531
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4822: real time      5.5440

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.2838591E-01  (-0.2838703E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693427 magnetization      -0.0006724

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5110
  0.5110

  free energy =  -0.182336034685E+04  energy without entropy=  -0.182336034685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1474
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6380: real time      0.6439
  RMM-DIIS:  cpu time      3.5526: real time      3.5860
    ORTHCH:  cpu time      0.1372: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6348: real time      5.6847

 eigenvalue-minimisations  :  3642
 total energy-change (2. order) :-0.6598329E-02  (-0.6341416E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6688477 magnetization      -0.0009219

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5350
  0.5350  0.5350

  free energy =  -0.182336694518E+04  energy without entropy=  -0.182336694518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6401: real time      0.6457
  RMM-DIIS:  cpu time      2.9548: real time      2.9808
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.2120: real time      0.2133
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1080: real time      5.1485

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) :-0.7784011E-03  (-0.7546596E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695930 magnetization      -0.0006094

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.7248  0.7248  0.4850

  free energy =  -0.182336772358E+04  energy without entropy=  -0.182336772358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1505
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6365: real time      0.6423
  RMM-DIIS:  cpu time      2.5815: real time      2.6042
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5185: real time      4.5543

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.1051825E-03  (-0.1050046E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6695930 magnetization      -0.0006094

  free energy =  -0.182336782876E+04  energy without entropy=  -0.182336782876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7064: real time      1.7195
    FORCOR:  cpu time      1.1912: real time      1.1973
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782876 eV

  energy  without entropy=    -1823.36782876  energy(sigma->0) =    -1823.36782876
 
 d Force =-0.1973155E-05[-0.218E-05,-0.177E-05]  d Energy = 0.8411807E-06-0.281E-05
 d Force = 0.5594823E-03[ 0.559E-03, 0.560E-03]  d Ewald  = 0.5594825E-03-0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2040: real time      1.2104


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003223    0.001707
  FORCE total and by dimension    0.029570    0.003048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367829  see above
  kinetic energy EKIN   =         0.000077
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.975
    WAVPRE:  cpu time      0.4295: real time      0.6029
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135689.89 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6313
     LOOP+:  cpu time     33.8323: real time     34.3154


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1492
    SETDIJ:  cpu time      1.0149: real time      1.0199
     EDDAV:  cpu time      5.4432: real time      5.5392
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.7539: real time      6.8575

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) : 0.2081373E-01  (-0.3158879E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6730838 magnetization       0.0009787

  free energy =  -0.182334690984E+04  energy without entropy=  -0.182334690984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0124: real time      1.0171
    EDDIAG:  cpu time      0.6474: real time      0.6528
  RMM-DIIS:  cpu time      3.3497: real time      3.3791
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4415: real time      5.4842

 eigenvalue-minimisations  :  3349
 total energy-change (2. order) :-0.1652066E-01  (-0.1652371E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6715275 magnetization       0.0002087

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5338
  0.5338

  free energy =  -0.182336343051E+04  energy without entropy=  -0.182336343051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6440: real time      0.6496
  RMM-DIIS:  cpu time      3.4899: real time      3.5207
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5782: real time      5.6227

 eigenvalue-minimisations  :  3582
 total energy-change (2. order) :-0.3929211E-02  (-0.3762547E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704145 magnetization      -0.0001602

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  0.5753  0.5753

  free energy =  -0.182336735972E+04  energy without entropy=  -0.182336735972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6968: real time      0.7025
  RMM-DIIS:  cpu time      2.8602: real time      2.8842
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0018: real time      5.0397

 eigenvalue-minimisations  :  2815
 total energy-change (2. order) :-0.3943390E-03  (-0.3706015E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708691 magnetization      -0.0000894

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.7961  0.7961  0.5249

  free energy =  -0.182336775406E+04  energy without entropy=  -0.182336775406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1489
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6397: real time      0.6456
  RMM-DIIS:  cpu time      2.4689: real time      2.4902
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4063: real time      4.4409

 eigenvalue-minimisations  :  2324
 total energy-change (2. order) :-0.7580668E-04  (-0.7389486E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708691 magnetization      -0.0000894

  free energy =  -0.182336782987E+04  energy without entropy=  -0.182336782987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7124: real time      1.7253
    FORCOR:  cpu time      1.1906: real time      1.1968
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782987 eV

  energy  without entropy=    -1823.36782987  energy(sigma->0) =    -1823.36782987
 
 d Force =-0.2096991E-05[-0.229E-05,-0.190E-05]  d Energy = 0.1105669E-05-0.320E-05
 d Force = 0.5579264E-03[ 0.557E-03, 0.559E-03]  d Ewald  = 0.5579260E-03 0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2040: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003479    0.001774
  FORCE total and by dimension    0.030725    0.003296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367830  see above
  kinetic energy EKIN   =         0.000075
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
    WAVPRE:  cpu time      0.4303: real time      0.5669
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135689.25 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6268: real time      0.6319
     LOOP+:  cpu time     32.6513: real time     33.1175


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1478
    SETDIJ:  cpu time      1.0150: real time      1.0200
     EDDAV:  cpu time      8.0936: real time      8.1621
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1478: real time      0.1487
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      9.4084: real time      9.4844

 eigenvalue-minimisations  :  5508
 total energy-change (2. order) : 0.4811675E-01  (-0.1738660E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703275 magnetization      -0.0010537

  free energy =  -0.182331963731E+04  energy without entropy=  -0.182331963731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1722: real time      0.1735
    SETDIJ:  cpu time      1.0129: real time      1.0180
    EDDIAG:  cpu time      0.6492: real time      0.6546
  RMM-DIIS:  cpu time      3.2795: real time      3.3083
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1512: real time      0.1522
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.4061: real time      5.4487

 eigenvalue-minimisations  :  3363
 total energy-change (2. order) :-0.3871567E-01  (-0.3872385E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692696 magnetization      -0.0002601

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4959
  0.4959

  free energy =  -0.182335835298E+04  energy without entropy=  -0.182335835298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0124: real time      1.0191
    EDDIAG:  cpu time      0.6947: real time      0.7005
  RMM-DIIS:  cpu time      4.5560: real time      4.6008
    ORTHCH:  cpu time      0.1397: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1495: real time      0.1504
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.7035: real time      6.7641

 eigenvalue-minimisations  :  3571
 total energy-change (2. order) :-0.8188420E-02  (-0.7665172E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6687709 magnetization       0.0001501

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5381
  0.5381  0.5381

  free energy =  -0.182336654140E+04  energy without entropy=  -0.182336654140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0129: real time      1.0181
    EDDIAG:  cpu time      0.6423: real time      0.6479
  RMM-DIIS:  cpu time      3.0840: real time      3.1109
    ORTHCH:  cpu time      0.1360: real time      0.1370
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0025: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time      5.1721: real time      5.3948

 eigenvalue-minimisations  :  3079
 total energy-change (2. order) :-0.1127136E-02  (-0.1067350E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696004 magnetization       0.0001616

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6046
  0.6824  0.6824  0.4489

  free energy =  -0.182336766853E+04  energy without entropy=  -0.182336766853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1590
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6464: real time      0.6521
  RMM-DIIS:  cpu time      2.5540: real time      2.5750
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4998: real time      4.5428

 eigenvalue-minimisations  :  2425
 total energy-change (2. order) :-0.1409665E-03  (-0.1375463E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696004 magnetization       0.0001616

  free energy =  -0.182336780950E+04  energy without entropy=  -0.182336780950E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1425
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      1.7441: real time      1.7623
    FORCOR:  cpu time      1.1913: real time      1.1972
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780950 eV

  energy  without entropy=    -1823.36780950  energy(sigma->0) =    -1823.36780950
 
 d Force =-0.2202430E-05[-0.241E-05,-0.199E-05]  d Energy =-0.2036493E-04 0.182E-04
 d Force = 0.5515034E-03[ 0.551E-03, 0.552E-03]  d Ewald  = 0.5515035E-03-0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003674    0.001846
  FORCE total and by dimension    0.031967    0.003476
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367810  see above
  kinetic energy EKIN   =         0.000073
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.14E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
    WAVPRE:  cpu time      0.4417: real time      0.5080
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135689.13 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6252: real time      0.6302
     LOOP+:  cpu time     36.7064: real time     37.2622


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0162: real time      1.0211
     EDDAV:  cpu time      7.1789: real time      7.2379
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4925: real time      8.5589

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.2382496E+00  (-0.9535315E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6553162 magnetization      -0.0164897

  free energy =  -0.182312941891E+04  energy without entropy=  -0.182312941891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1452: real time      0.1463
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6486: real time      0.6541
  RMM-DIIS:  cpu time      3.4512: real time      3.4837
    ORTHCH:  cpu time      0.1399: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1470: real time      0.1479
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5489: real time      5.5950

 eigenvalue-minimisations  :  3426
 total energy-change (2. order) :-0.1927005E+00  (-0.1927252E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6649055 magnetization      -0.0046130

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4853
  0.4853

  free energy =  -0.182332211938E+04  energy without entropy=  -0.182332211938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6407: real time      0.6462
  RMM-DIIS:  cpu time      3.6397: real time      3.6708
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7252: real time      5.7698

 eigenvalue-minimisations  :  3746
 total energy-change (2. order) :-0.4064003E-01  (-0.3562830E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6679978 magnetization      -0.0006415

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.5491  0.5491

  free energy =  -0.182336275941E+04  energy without entropy=  -0.182336275941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6351: real time      0.6406
  RMM-DIIS:  cpu time      3.2424: real time      3.2702
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3209: real time      5.3624

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.4269925E-02  (-0.3821950E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6694940 magnetization       0.0000649

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6080
  0.6848  0.6848  0.4543

  free energy =  -0.182336702933E+04  energy without entropy=  -0.182336702933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1848: real time      0.1887
    SETDIJ:  cpu time      1.0322: real time      1.0384
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      3.0107: real time      3.0390
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1552: real time      5.2012

 eigenvalue-minimisations  :  2957
 total energy-change (2. order) :-0.6742987E-03  (-0.6439913E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703177 magnetization       0.0001995

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.8850  0.8850  0.4941  0.4941

  free energy =  -0.182336770363E+04  energy without entropy=  -0.182336770363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0120: real time      1.0170
    EDDIAG:  cpu time      0.6342: real time      0.6397
  RMM-DIIS:  cpu time      2.4361: real time      2.4563
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3670: real time      4.4000

 eigenvalue-minimisations  :  2359
 total energy-change (2. order) :-0.1078693E-03  (-0.9823339E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703177 magnetization       0.0001995

  free energy =  -0.182336781150E+04  energy without entropy=  -0.182336781150E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0501: real time      0.0504
    FORNL :  cpu time      1.7041: real time      1.7172
    FORCOR:  cpu time      1.1921: real time      1.1982
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781150 eV

  energy  without entropy=    -1823.36781150  energy(sigma->0) =    -1823.36781150
 
 d Force =-0.2275758E-05[-0.246E-05,-0.209E-05]  d Energy = 0.2000445E-05-0.428E-05
 d Force = 0.5398147E-03[ 0.539E-03, 0.540E-03]  d Ewald  = 0.5398146E-03 0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2056: real time      1.2122


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003819    0.001902
  FORCE total and by dimension    0.032936    0.003619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367812  see above
  kinetic energy EKIN   =         0.000071
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
    WAVPRE:  cpu time     12.6165: real time     13.1411
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135688.45 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6275: real time      0.6326
     LOOP+:  cpu time     52.2889: real time     53.1369


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1511
    SETDIJ:  cpu time      1.0172: real time      1.0223
     EDDAV:  cpu time      5.8421: real time      5.8918
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1471: real time      0.1481
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      7.1640: real time      7.2214

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.3548588E-01  (-0.9439500E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6742233 magnetization      -0.0021984

  free energy =  -0.182333221775E+04  energy without entropy=  -0.182333221775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0142: real time      1.0192
    EDDIAG:  cpu time      0.6455: real time      0.6510
  RMM-DIIS:  cpu time      3.3684: real time      3.3973
    ORTHCH:  cpu time      0.1362: real time      0.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4582: real time      5.5006

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.2731136E-01  (-0.2731714E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705213 magnetization      -0.0018028

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211

  free energy =  -0.182335952912E+04  energy without entropy=  -0.182335952912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1490
    SETDIJ:  cpu time      1.0137: real time      1.0189
    EDDIAG:  cpu time      0.6364: real time      0.6420
  RMM-DIIS:  cpu time      3.6300: real time      3.6612
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1462
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7139: real time      5.7590

 eigenvalue-minimisations  :  3721
 total energy-change (2. order) :-0.7248633E-02  (-0.6945199E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6689227 magnetization      -0.0007181

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5981
  0.5981  0.5981

  free energy =  -0.182336677775E+04  energy without entropy=  -0.182336677775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1469
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.7716: real time      0.7774
  RMM-DIIS:  cpu time      3.1237: real time      3.1497
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3382: real time      5.3782

 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.8694494E-03  (-0.8166306E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700731 magnetization      -0.0004168

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8370
  0.9635  0.9635  0.5840

  free energy =  -0.182336764720E+04  energy without entropy=  -0.182336764720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6499: real time      0.6556
  RMM-DIIS:  cpu time      2.5846: real time      2.6070
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5317: real time      4.5671

 eigenvalue-minimisations  :  2549
 total energy-change (2. order) :-0.1580661E-03  (-0.1544447E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700731 magnetization      -0.0004168

  free energy =  -0.182336780527E+04  energy without entropy=  -0.182336780527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1431
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7057: real time      1.7198
    FORCOR:  cpu time      1.1897: real time      1.1957
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780527 eV

  energy  without entropy=    -1823.36780527  energy(sigma->0) =    -1823.36780527
 
 d Force =-0.2300614E-05[-0.248E-05,-0.212E-05]  d Energy =-0.6236027E-05 0.394E-05
 d Force = 0.5213486E-03[ 0.521E-03, 0.522E-03]  d Ewald  = 0.5213483E-03 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2244: real time      1.2349


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003903    0.001937
  FORCE total and by dimension    0.033549    0.003587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000068
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.958
    WAVPRE:  cpu time      0.4332: real time      0.6993
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135687.33 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6273: real time      0.6324
     LOOP+:  cpu time     33.6939: real time     34.2290


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1473
    SETDIJ:  cpu time      1.0339: real time      1.0400
     EDDAV:  cpu time      5.2676: real time      5.3107
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1464
    MIXING:  cpu time      0.0038: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.5973: real time      6.6501

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) : 0.9800494E-02  (-0.2407670E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6733049 magnetization      -0.0010899

  free energy =  -0.182335784671E+04  energy without entropy=  -0.182335784671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6536: real time      0.6591
  RMM-DIIS:  cpu time      3.3383: real time      3.3665
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1811: real time      0.1822
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4750: real time      5.5173

 eigenvalue-minimisations  :  3425
 total energy-change (2. order) :-0.7781628E-02  (-0.7783081E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713799 magnetization      -0.0004970

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.182336562833E+04  energy without entropy=  -0.182336562833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1873: real time      0.1887
    SETDIJ:  cpu time      1.0136: real time      1.0187
    EDDIAG:  cpu time      0.6357: real time      0.6413
  RMM-DIIS:  cpu time      3.5093: real time      3.5388
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6316: real time      5.6751

 eigenvalue-minimisations  :  3514
 total energy-change (2. order) :-0.1931651E-02  (-0.1836364E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707489 magnetization      -0.0001982

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078  0.7078

  free energy =  -0.182336755998E+04  energy without entropy=  -0.182336755998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6413: real time      0.6468
  RMM-DIIS:  cpu time      2.6953: real time      2.7177
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7831: real time      4.8192

 eigenvalue-minimisations  :  2629
 total energy-change (2. order) :-0.2148647E-03  (-0.1968594E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712889 magnetization      -0.0000950

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9461
  1.4721  0.7531  0.6132

  free energy =  -0.182336777485E+04  energy without entropy=  -0.182336777485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      2.3913: real time      2.4111
    ORTHCH:  cpu time      0.1391: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3255: real time      4.3582

 eigenvalue-minimisations  :  2259
 total energy-change (2. order) :-0.5261381E-04  (-0.5168607E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712889 magnetization      -0.0000950

  free energy =  -0.182336782746E+04  energy without entropy=  -0.182336782746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      1.7433: real time      1.7611
    FORCOR:  cpu time      1.1908: real time      1.1966
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36782746 eV

  energy  without entropy=    -1823.36782746  energy(sigma->0) =    -1823.36782746
 
 d Force =-0.2286878E-05[-0.244E-05,-0.213E-05]  d Energy = 0.2219713E-04-0.245E-04
 d Force = 0.4988492E-03[ 0.498E-03, 0.499E-03]  d Ewald  = 0.4988498E-03-0.560E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.1749: real time      1.2192


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003983    0.001986
  FORCE total and by dimension    0.034404    0.003668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367827  see above
  kinetic energy EKIN   =         0.000066
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367761 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
    WAVPRE:  cpu time      0.5054: real time      0.5740
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135686.76 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6244: real time      0.6295
     LOOP+:  cpu time     32.3693: real time     32.7306


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1476
    SETDIJ:  cpu time      1.0164: real time      1.0211
     EDDAV:  cpu time      5.0384: real time      5.0804
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3495: real time      6.3986

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) : 0.9961319E-02  (-0.1804700E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6730909 magnetization       0.0002439

  free energy =  -0.182335781353E+04  energy without entropy=  -0.182335781353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1512
    SETDIJ:  cpu time      1.0138: real time      1.0184
    EDDIAG:  cpu time      0.6466: real time      0.6533
  RMM-DIIS:  cpu time      3.2357: real time      3.2657
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3305: real time      5.3750

 eigenvalue-minimisations  :  3254
 total energy-change (2. order) :-0.7506113E-02  (-0.7507769E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708427 magnetization       0.0007442

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5563
  0.5563

  free energy =  -0.182336531964E+04  energy without entropy=  -0.182336531964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1480
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.7366: real time      0.7422
  RMM-DIIS:  cpu time      3.3468: real time      3.3762
    ORTHCH:  cpu time      0.1386: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5307: real time      5.5736

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.2288162E-02  (-0.2235853E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696514 magnetization       0.0002859

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5116
  0.5116  0.5116

  free energy =  -0.182336760780E+04  energy without entropy=  -0.182336760780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1498
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6356: real time      0.6411
  RMM-DIIS:  cpu time      2.5617: real time      2.5836
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4976: real time      4.5319

 eigenvalue-minimisations  :  2426
 total energy-change (2. order) :-0.1750978E-03  (-0.1686133E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696514 magnetization       0.0002859

  free energy =  -0.182336778290E+04  energy without entropy=  -0.182336778290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1405: real time      0.1420
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7098: real time      1.7229
    FORCOR:  cpu time      1.1907: real time      1.1964
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778290 eV

  energy  without entropy=    -1823.36778290  energy(sigma->0) =    -1823.36778290
 
 d Force =-0.2237771E-05[-0.239E-05,-0.208E-05]  d Energy =-0.4456023E-04 0.423E-04
 d Force = 0.4738668E-03[ 0.473E-03, 0.474E-03]  d Ewald  = 0.4738664E-03 0.415E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2358: real time      1.2442


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004042    0.002045
  FORCE total and by dimension    0.035413    0.003673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000064
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367719 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
    WAVPRE:  cpu time      0.4382: real time      0.4942
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135686.58 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6277: real time      0.6328
     LOOP+:  cpu time     27.2145: real time     27.5013


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1492
    SETDIJ:  cpu time      1.0123: real time      1.0265
     EDDAV:  cpu time      5.1959: real time      5.2393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5066: real time      6.5668

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.1714656E-01  (-0.3707699E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706714 magnetization      -0.0011407

  free energy =  -0.182335046124E+04  energy without entropy=  -0.182335046124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1507
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6505: real time      0.6558
  RMM-DIIS:  cpu time      3.2708: real time      3.3000
    ORTHCH:  cpu time      0.1405: real time      0.1416
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      0.2020: real time      0.2031
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4425: real time      5.4851

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.1264198E-01  (-0.1264167E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708006 magnetization      -0.0006777

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5368
  0.5368

  free energy =  -0.182336310322E+04  energy without entropy=  -0.182336310322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1702: real time      0.1714
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6375: real time      0.6431
  RMM-DIIS:  cpu time      3.6560: real time      3.6881
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7634: real time      5.8092

 eigenvalue-minimisations  :  3663
 total energy-change (2. order) :-0.4242780E-02  (-0.4109443E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702661 magnetization      -0.0002140

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5342
  0.5342  0.5342

  free energy =  -0.182336734600E+04  energy without entropy=  -0.182336734600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0132: real time      1.0180
    EDDIAG:  cpu time      0.6411: real time      0.6465
  RMM-DIIS:  cpu time      2.8664: real time      2.8914
    ORTHCH:  cpu time      0.1376: real time      0.1388
       DOS:  cpu time      0.0006: real time      0.0228
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9516: real time      5.0123

 eigenvalue-minimisations  :  2819
 total energy-change (2. order) :-0.3695455E-03  (-0.3462824E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707789 magnetization      -0.0001726

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.7415  0.7415  0.4872

  free energy =  -0.182336771555E+04  energy without entropy=  -0.182336771555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6369: real time      0.6427
  RMM-DIIS:  cpu time      2.5037: real time      2.5258
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4389: real time      4.4738

 eigenvalue-minimisations  :  2390
 total energy-change (2. order) :-0.9826395E-04  (-0.9674845E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707789 magnetization      -0.0001726

  free energy =  -0.182336781381E+04  energy without entropy=  -0.182336781381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7376: real time      1.7528
    FORCOR:  cpu time      1.1890: real time      1.1959
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781381 eV

  energy  without entropy=    -1823.36781381  energy(sigma->0) =    -1823.36781381
 
 d Force =-0.2173967E-05[-0.233E-05,-0.202E-05]  d Energy = 0.3090946E-04-0.331E-04
 d Force = 0.4429570E-03[ 0.442E-03, 0.444E-03]  d Ewald  = 0.4429572E-03-0.167E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2113


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004351    0.002086
  FORCE total and by dimension    0.036127    0.003778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367814  see above
  kinetic energy EKIN   =         0.000062
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.982
    WAVPRE:  cpu time      0.4380: real time      0.4978
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135685.93 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6253: real time      0.6308
     LOOP+:  cpu time     32.6168: real time     32.9670


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0167: real time      1.0220
     EDDAV:  cpu time      7.1653: real time      7.2262
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      8.4766: real time      8.5452

 eigenvalue-minimisations  :  4878
 total energy-change (2. order) : 0.4753212E+00  (-0.2243751E+01)
 number of electron    1199.9999725 magnetization      -0.0000000
 augmentation part      -31.6651463 magnetization       0.0076436

  free energy =  -0.182289239432E+04  energy without entropy=  -0.182289239432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6449: real time      0.6505
  RMM-DIIS:  cpu time      3.3411: real time      3.3704
    ORTHCH:  cpu time      0.1404: real time      0.1418
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1459: real time      0.1468
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.4366: real time      5.4803

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) :-0.3457928E+00  (-0.3458599E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6666032 magnetization      -0.0008482

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4872
  0.4872

  free energy =  -0.182323818713E+04  energy without entropy=  -0.182323818713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0130: real time      1.0183
    EDDIAG:  cpu time      0.6380: real time      0.6437
  RMM-DIIS:  cpu time      3.6329: real time      3.6652
    ORTHCH:  cpu time      0.1386: real time      0.1397
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0025: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7166: real time      5.7631

 eigenvalue-minimisations  :  3764
 total energy-change (2. order) :-0.1207383E+00  (-0.1144994E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6655555 magnetization      -0.0020178

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5020
  0.5020  0.5020

  free energy =  -0.182335892542E+04  energy without entropy=  -0.182335892542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6336: real time      0.6391
  RMM-DIIS:  cpu time      3.2403: real time      3.2698
    ORTHCH:  cpu time      0.1499: real time      0.1516
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1659: real time      0.1669
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3527: real time      5.3967

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.7087358E-02  (-0.7205761E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6674457 magnetization      -0.0017621

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5630
  0.6295  0.6295  0.4299

  free energy =  -0.182336601278E+04  energy without entropy=  -0.182336601278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0131: real time      1.0182
    EDDIAG:  cpu time      0.6365: real time      0.6422
  RMM-DIIS:  cpu time      3.1658: real time      3.1965
    ORTHCH:  cpu time      0.1376: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2479: real time      5.2927

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) :-0.1584717E-02  (-0.1553802E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690691 magnetization      -0.0015357

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6140
  0.7799  0.7799  0.4481  0.4481

  free energy =  -0.182336759750E+04  energy without entropy=  -0.182336759750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6365: real time      0.6420
  RMM-DIIS:  cpu time      2.5662: real time      2.5889
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5012: real time      4.5368

 eigenvalue-minimisations  :  2555
 total energy-change (2. order) :-0.1741062E-03  (-0.1613213E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690691 magnetization      -0.0015357

  free energy =  -0.182336777160E+04  energy without entropy=  -0.182336777160E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.002
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7040: real time      1.7178
    FORCOR:  cpu time      1.1895: real time      1.1956
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777160 eV

  energy  without entropy=    -1823.36777160  energy(sigma->0) =    -1823.36777160
 
 d Force =-0.2110099E-05[-0.227E-05,-0.195E-05]  d Energy =-0.4220732E-04 0.401E-04
 d Force = 0.4084436E-03[ 0.408E-03, 0.409E-03]  d Ewald  = 0.4084439E-03-0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2059: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004593    0.002173
  FORCE total and by dimension    0.037636    0.003879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367772  see above
  kinetic energy EKIN   =         0.000060
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367712 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
    WAVPRE:  cpu time      0.4341: real time      0.4964
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135685.74 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6251: real time      0.6300
     LOOP+:  cpu time     40.1962: real time     40.6154


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0154: real time      1.0204
     EDDAV:  cpu time      7.6335: real time      7.6956
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      8.9463: real time      9.0158

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.8442864E-01  (-0.8348445E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6613404 magnetization       0.0104011

  free energy =  -0.182328316885E+04  energy without entropy=  -0.182328316885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1764: real time      0.1778
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6498: real time      0.6553
  RMM-DIIS:  cpu time      3.3682: real time      3.3962
    ORTHCH:  cpu time      0.1685: real time      0.1727
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5297: real time      5.5746

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.6797504E-01  (-0.6794344E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6663729 magnetization       0.0041189

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160

  free energy =  -0.182335114390E+04  energy without entropy=  -0.182335114390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1718: real time      0.1768
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6358: real time      0.6413
  RMM-DIIS:  cpu time      3.6782: real time      3.7105
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.7835: real time      5.8334

 eigenvalue-minimisations  :  3758
 total energy-change (2. order) :-0.1478959E-01  (-0.1355938E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6682212 magnetization       0.0009098

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791  0.6791

  free energy =  -0.182336593349E+04  energy without entropy=  -0.182336593349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0140: real time      1.0191
    EDDIAG:  cpu time      0.6381: real time      0.6436
  RMM-DIIS:  cpu time      3.3349: real time      3.3646
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4201: real time      5.4636

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.1612275E-02  (-0.1456008E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703526 magnetization       0.0001829

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8527
  0.9662  0.9662  0.6256

  free energy =  -0.182336754576E+04  energy without entropy=  -0.182336754576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0120: real time      1.0171
    EDDIAG:  cpu time      0.6332: real time      0.6387
  RMM-DIIS:  cpu time      2.7552: real time      2.7787
    ORTHCH:  cpu time      0.1374: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.8333: real time      4.8706

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.2238252E-03  (-0.2129236E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717218 magnetization       0.0000346

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9630
  1.5100  0.8710  0.8710  0.5999

  free energy =  -0.182336776959E+04  energy without entropy=  -0.182336776959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.7449: real time      0.7508
  RMM-DIIS:  cpu time      2.3337: real time      2.3538
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3755: real time      4.4089

 eigenvalue-minimisations  :  2246
 total energy-change (2. order) :-0.4758218E-04  (-0.4410051E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717218 magnetization       0.0000346

  free energy =  -0.182336781717E+04  energy without entropy=  -0.182336781717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1423
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      1.7099: real time      1.7233
    FORCOR:  cpu time      1.1905: real time      1.1970
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781717 eV

  energy  without entropy=    -1823.36781717  energy(sigma->0) =    -1823.36781717
 
 d Force =-0.2019329E-05[-0.219E-05,-0.185E-05]  d Energy = 0.4556374E-04-0.476E-04
 d Force = 0.3664031E-03[ 0.366E-03, 0.367E-03]  d Ewald  = 0.3664033E-03-0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2071: real time      1.2139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004828    0.002158
  FORCE total and by dimension    0.037381    0.004057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367817  see above
  kinetic energy EKIN   =         0.000058
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.885 BETA=-0.891
    WAVPRE:  cpu time      0.4308: real time      0.4944
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135685.70 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6261: real time      0.6311
     LOOP+:  cpu time     40.3592: real time     40.7618


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1505
    SETDIJ:  cpu time      1.0157: real time      1.0207
     EDDAV:  cpu time      6.7381: real time      6.7938
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.0542: real time      8.1173

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) : 0.4379561E-01  (-0.1441036E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6759763 magnetization       0.0070351

  free energy =  -0.182332397397E+04  energy without entropy=  -0.182332397397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1512
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6496: real time      0.6551
  RMM-DIIS:  cpu time      3.3696: real time      3.3990
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1454: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4684: real time      5.5114

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.3416305E-01  (-0.3419007E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700852 magnetization       0.0024329

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435

  free energy =  -0.182335813702E+04  energy without entropy=  -0.182335813702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6389: real time      0.6444
  RMM-DIIS:  cpu time      4.7070: real time      4.7460
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1535: real time      0.1545
    MIXING:  cpu time      0.0035: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.8019: real time      6.8548

 eigenvalue-minimisations  :  3797
 total energy-change (2. order) :-0.8550694E-02  (-0.8000610E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6679827 magnetization       0.0005955

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185  0.7185

  free energy =  -0.182336668772E+04  energy without entropy=  -0.182336668772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1503
    SETDIJ:  cpu time      1.0208: real time      1.0276
    EDDIAG:  cpu time      0.6652: real time      0.6707
  RMM-DIIS:  cpu time      3.1421: real time      3.1696
    ORTHCH:  cpu time      0.1405: real time      0.1416
       DOS:  cpu time      0.0006: real time      0.2745
    CHARGE:  cpu time      0.1443: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2653: real time      5.5825

 eigenvalue-minimisations  :  3191
 total energy-change (2. order) :-0.9184402E-03  (-0.8462270E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699474 magnetization       0.0002147

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9170
  1.2715  0.8474  0.6321

  free energy =  -0.182336760616E+04  energy without entropy=  -0.182336760616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1486
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6407: real time      0.6463
  RMM-DIIS:  cpu time      2.6752: real time      2.6983
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.6140: real time      4.6504

 eigenvalue-minimisations  :  2643
 total energy-change (2. order) :-0.1771820E-03  (-0.1737653E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699474 magnetization       0.0002147

  free energy =  -0.182336778334E+04  energy without entropy=  -0.182336778334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7077: real time      1.7220
    FORCOR:  cpu time      1.2066: real time      1.2149
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778334 eV

  energy  without entropy=    -1823.36778334  energy(sigma->0) =    -1823.36778334
 
 d Force =-0.1979963E-05[-0.215E-05,-0.181E-05]  d Energy =-0.3382738E-04 0.318E-04
 d Force = 0.3231512E-03[ 0.322E-03, 0.324E-03]  d Ewald  = 0.3231511E-03 0.437E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2136


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005209    0.002191
  FORCE total and by dimension    0.037945    0.004420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000056
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367728 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.966
    WAVPRE:  cpu time      0.4396: real time      0.5054
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135685.64 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6276: real time      0.6327
     LOOP+:  cpu time     35.7187: real time     36.3445


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0266: real time      1.0388
     EDDAV:  cpu time      9.0360: real time      9.1111
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1467: real time      0.1476
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time     10.3615: real time     10.4512

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) : 0.5384323E+00  (-0.1608986E+01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6540591 magnetization       0.0002906

  free energy =  -0.182282917388E+04  energy without entropy=  -0.182282917388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0137: real time      1.0196
    EDDIAG:  cpu time      0.6829: real time      0.6885
  RMM-DIIS:  cpu time      3.3890: real time      3.4177
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5174: real time      5.5608

 eigenvalue-minimisations  :  3415
 total energy-change (2. order) :-0.4245465E+00  (-0.4246795E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6627423 magnetization       0.0051393

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4760
  0.4760

  free energy =  -0.182325372036E+04  energy without entropy=  -0.182325372036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0124: real time      1.0173
    EDDIAG:  cpu time      0.6400: real time      0.6454
  RMM-DIIS:  cpu time      3.5666: real time      3.5982
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6512: real time      5.6963

 eigenvalue-minimisations  :  3676
 total energy-change (2. order) :-0.1008212E+00  (-0.8917235E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6632613 magnetization       0.0038074

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5366
  0.5366  0.5366

  free energy =  -0.182335454154E+04  energy without entropy=  -0.182335454154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0125: real time      1.0175
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      3.5351: real time      3.5695
    ORTHCH:  cpu time      0.1829: real time      0.1846
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1700: real time      0.1711
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6855: real time      5.7344

 eigenvalue-minimisations  :  3649
 total energy-change (2. order) :-0.1146485E-01  (-0.1070718E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6654418 magnetization       0.0022081

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  0.6491  0.6491  0.4287

  free energy =  -0.182336600639E+04  energy without entropy=  -0.182336600639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6391: real time      0.6447
  RMM-DIIS:  cpu time      3.3628: real time      3.3928
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.4477: real time      5.4917

 eigenvalue-minimisations  :  3417
 total energy-change (2. order) :-0.1572868E-02  (-0.1539626E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6675910 magnetization       0.0015772

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6396
  0.8174  0.8174  0.4618  0.4618

  free energy =  -0.182336757926E+04  energy without entropy=  -0.182336757926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0130: real time      1.0180
    EDDIAG:  cpu time      0.6357: real time      0.6412
  RMM-DIIS:  cpu time      2.6874: real time      2.7105
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6199: real time      4.6558

 eigenvalue-minimisations  :  2638
 total energy-change (2. order) :-0.1870902E-03  (-0.1778801E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6675910 magnetization       0.0015772

  free energy =  -0.182336776635E+04  energy without entropy=  -0.182336776635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.506  56.092 968.245



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.001
 
    CHARGE:  cpu time      0.1407: real time      0.1416
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7042: real time      1.7177
    FORCOR:  cpu time      1.1892: real time      1.1952
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776635 eV

  energy  without entropy=    -1823.36776635  energy(sigma->0) =    -1823.36776635
 
 d Force =-0.1909645E-05[-0.205E-05,-0.177E-05]  d Energy =-0.1699076E-04 0.151E-04
 d Force = 0.2779978E-03[ 0.277E-03, 0.279E-03]  d Ewald  = 0.2779978E-03 0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2035: real time      1.2109


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005737    0.002266
  FORCE total and by dimension    0.039246    0.004797
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367766  see above
  kinetic energy EKIN   =         0.000054
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367713 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.983
    WAVPRE:  cpu time      0.4300: real time      0.4902
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135685.64 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6244: real time      0.6296
     LOOP+:  cpu time     42.7398: real time     43.1631


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1471
    SETDIJ:  cpu time      1.0173: real time      1.0224
     EDDAV:  cpu time      8.3607: real time      8.4295
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      9.6792: real time      9.7557

 eigenvalue-minimisations  :  5742
 total energy-change (2. order) : 0.1021972E+01  (-0.6819028E+01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6433484 magnetization      -0.0240322

  free energy =  -0.182234560754E+04  energy without entropy=  -0.182234560754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6438: real time      0.6493
  RMM-DIIS:  cpu time      3.3259: real time      3.3558
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4158: real time      5.4594

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.7199682E+00  (-0.7200538E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6600386 magnetization      -0.0100448

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4936
  0.4936

  free energy =  -0.182306557578E+04  energy without entropy=  -0.182306557578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1670: real time      0.1684
    SETDIJ:  cpu time      1.0127: real time      1.0178
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      3.8171: real time      3.8495
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.9182: real time      5.9645

 eigenvalue-minimisations  :  3819
 total energy-change (2. order) :-0.2861737E+00  (-0.2840108E+00)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6732150 magnetization       0.0023759

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4956
  0.4956  0.4956

  free energy =  -0.182335174950E+04  energy without entropy=  -0.182335174950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1743: real time      0.1823
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6352: real time      0.6407
  RMM-DIIS:  cpu time      3.4593: real time      3.4888
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5662: real time      5.6161

 eigenvalue-minimisations  :  3585
 total energy-change (2. order) :-0.1191679E-01  (-0.1580485E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704239 magnetization       0.0014130

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5966
  0.6697  0.6697  0.4504

  free energy =  -0.182336366628E+04  energy without entropy=  -0.182336366628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6791: real time      0.6852
  RMM-DIIS:  cpu time      3.4070: real time      3.4371
    ORTHCH:  cpu time      0.1539: real time      0.1550
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5499: real time      5.5943

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.3543667E-02  (-0.3483284E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705422 magnetization       0.0009415

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7217
  0.9442  0.9442  0.4992  0.4992

  free energy =  -0.182336720995E+04  energy without entropy=  -0.182336720995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1505
    SETDIJ:  cpu time      1.0123: real time      1.0172
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      2.8729: real time      2.8973
    ORTHCH:  cpu time      0.1396: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0037
    CHARGE:  cpu time      0.1439: real time      0.1449
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.9589: real time      5.0003

 eigenvalue-minimisations  :  2857
 total energy-change (2. order) :-0.4700405E-03  (-0.4426392E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711392 magnetization       0.0004044

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8368
  1.1723  1.1723  0.6746  0.6746  0.4905

  free energy =  -0.182336767999E+04  energy without entropy=  -0.182336767999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6354: real time      0.6407
  RMM-DIIS:  cpu time      2.5489: real time      2.5698
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4812: real time      4.5146

 eigenvalue-minimisations  :  2502
 total energy-change (2. order) :-0.1110270E-03  (-0.1023740E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6711392 magnetization       0.0004044

  free energy =  -0.182336779101E+04  energy without entropy=  -0.182336779101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000  -0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1428: real time      0.1437
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7064: real time      1.7203
    FORCOR:  cpu time      1.1951: real time      1.2034
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779101 eV

  energy  without entropy=    -1823.36779101  energy(sigma->0) =    -1823.36779101
 
 d Force =-0.1804902E-05[-0.197E-05,-0.164E-05]  d Energy = 0.2466422E-04-0.265E-04
 d Force = 0.2280699E-03[ 0.227E-03, 0.229E-03]  d Ewald  = 0.2280700E-03-0.655E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2044: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005630    0.002263
  FORCE total and by dimension    0.039192    0.004719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000052
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.002
 mean temperature <T/S>/<1/S>  :     0.002

 Prediction of Wavefunctions ALPHA= 1.917 BETA=-0.923
    WAVPRE:  cpu time      0.4409: real time      0.5105
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135685.20 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.7085: real time      0.7140
     LOOP+:  cpu time     47.1340: real time     47.6147


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2159: real time      0.2177
    SETDIJ:  cpu time      1.0174: real time      1.0224
     EDDAV:  cpu time      9.0497: real time      9.2412
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1626: real time      0.1641
    MIXING:  cpu time      0.0040: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time     10.4511: real time     10.6510

 eigenvalue-minimisations  :  5094
 total energy-change (2. order) : 0.9101957E-01  (-0.2212067E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6834117 magnetization      -0.0000862

  free energy =  -0.182327666042E+04  energy without entropy=  -0.182327666042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1589
    SETDIJ:  cpu time      1.0339: real time      1.0392
    EDDIAG:  cpu time      0.6500: real time      0.6555
  RMM-DIIS:  cpu time      5.1405: real time      5.1755
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.2676: real time      7.3166

 eigenvalue-minimisations  :  3529
 total energy-change (2. order) :-0.7275144E-01  (-0.7289243E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699249 magnetization       0.0042892

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  0.6458

  free energy =  -0.182334941186E+04  energy without entropy=  -0.182334941186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6485: real time      0.6539
  RMM-DIIS:  cpu time      3.7187: real time      3.7510
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8128: real time      5.8589

 eigenvalue-minimisations  :  3847
 total energy-change (2. order) :-0.1605402E-01  (-0.1508746E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6651666 magnetization       0.0031610

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834  0.6834

  free energy =  -0.182336546588E+04  energy without entropy=  -0.182336546588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0126: real time      1.0178
    EDDIAG:  cpu time      0.6396: real time      0.6457
  RMM-DIIS:  cpu time      3.4127: real time      3.4447
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4985: real time      5.5450

 eigenvalue-minimisations  :  3465
 total energy-change (2. order) :-0.1894192E-02  (-0.1769987E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6680044 magnetization       0.0019375

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9058
  1.1367  0.9799  0.6009

  free energy =  -0.182336736007E+04  energy without entropy=  -0.182336736007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1696: real time      0.1709
    SETDIJ:  cpu time      1.0161: real time      1.0218
    EDDIAG:  cpu time      0.6374: real time      0.6427
  RMM-DIIS:  cpu time      2.9803: real time      3.0082
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0901: real time      5.1323

 eigenvalue-minimisations  :  2987
 total energy-change (2. order) :-0.3633553E-03  (-0.3571649E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6724435 magnetization       0.0010180

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9736
  1.7347  0.7870  0.7870  0.5857

  free energy =  -0.182336772343E+04  energy without entropy=  -0.182336772343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1584: real time      0.1682
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6384: real time      0.6438
  RMM-DIIS:  cpu time      2.4153: real time      2.4358
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3628: real time      4.4044

 eigenvalue-minimisations  :  2362
 total energy-change (2. order) :-0.7772740E-04  (-0.7535449E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6724435 magnetization       0.0010180

  free energy =  -0.182336780115E+04  energy without entropy=  -0.182336780115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.500  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001   0.000   0.000
 
    CHARGE:  cpu time      0.1422: real time      0.1430
    FORLOC:  cpu time      0.0495: real time      0.0498
    FORNL :  cpu time      1.7331: real time      1.7466
    FORCOR:  cpu time      1.1906: real time      1.1962
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780115 eV

  energy  without entropy=    -1823.36780115  energy(sigma->0) =    -1823.36780115
 
 d Force =-0.1741623E-05[-0.191E-05,-0.158E-05]  d Energy = 0.1013999E-04-0.119E-04
 d Force = 0.1773952E-03[ 0.177E-03, 0.178E-03]  d Ewald  = 0.1773944E-03 0.728E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2152


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005635    0.002261
  FORCE total and by dimension    0.039155    0.004709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000050
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.926 BETA=-0.932
    WAVPRE:  cpu time     12.6281: real time     13.2106
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135684.77 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6554: real time      0.6606
     LOOP+:  cpu time     56.2041: real time     57.2547


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1499
    SETDIJ:  cpu time      1.0167: real time      1.0215
     EDDAV:  cpu time      5.7490: real time      5.8241
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1476: real time      0.1484
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      7.0695: real time      7.1519

 eigenvalue-minimisations  :  3588
 total energy-change (2. order) : 0.3726536E-01  (-0.1236610E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6718914 magnetization      -0.0052851

  free energy =  -0.182333045807E+04  energy without entropy=  -0.182333045807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1489
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6473: real time      0.6525
  RMM-DIIS:  cpu time      3.3548: real time      3.3835
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1448: real time      0.1456
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4489: real time      5.4908

 eigenvalue-minimisations  :  3452
 total energy-change (2. order) :-0.2956392E-01  (-0.2956885E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6672955 magnetization      -0.0032598

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5699
  0.5699

  free energy =  -0.182336002198E+04  energy without entropy=  -0.182336002198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0115: real time      1.0170
    EDDIAG:  cpu time      0.6396: real time      0.6450
  RMM-DIIS:  cpu time      3.5018: real time      3.5314
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5856: real time      5.6291

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.6965883E-02  (-0.6560159E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6666935 magnetization      -0.0012999

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5203
  0.5203  0.5203

  free energy =  -0.182336698787E+04  energy without entropy=  -0.182336698787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0122: real time      1.0170
    EDDIAG:  cpu time      0.6387: real time      0.6441
  RMM-DIIS:  cpu time      2.9584: real time      2.9840
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0418: real time      5.0806

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.6915083E-03  (-0.6220543E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6681830 magnetization      -0.0009281

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  0.8194  0.8194  0.5407

  free energy =  -0.182336767937E+04  energy without entropy=  -0.182336767937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0122: real time      1.0168
    EDDIAG:  cpu time      0.6437: real time      0.6496
  RMM-DIIS:  cpu time      2.6012: real time      2.6235
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5427: real time      4.5777

 eigenvalue-minimisations  :  2541
 total energy-change (2. order) :-0.1136265E-03  (-0.1125478E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6681830 magnetization      -0.0009281

  free energy =  -0.182336779300E+04  energy without entropy=  -0.182336779300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001  -0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7357: real time      1.7517
    FORCOR:  cpu time      1.1896: real time      1.1954
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779300 eV

  energy  without entropy=    -1823.36779300  energy(sigma->0) =    -1823.36779300
 
 d Force =-0.1678295E-05[-0.182E-05,-0.153E-05]  d Energy =-0.8153329E-05 0.648E-05
 d Force = 0.1240511E-03[ 0.123E-03, 0.125E-03]  d Ewald  = 0.1240509E-03 0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2056: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005754    0.002289
  FORCE total and by dimension    0.039652    0.004778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000048
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.982
    WAVPRE:  cpu time      0.6008: real time      0.6656
    FEWALD:  cpu time      0.0467: real time      0.0479

 real space projection operators:
  total allocation   :     135684.52 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6293: real time      0.6342
     LOOP+:  cpu time     33.3965: real time     33.7532


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0159: real time      1.0207
     EDDAV:  cpu time      6.9351: real time      6.9907
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1493: real time      0.1503
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.2514: real time      8.3143

 eigenvalue-minimisations  :  4674
 total energy-change (2. order) : 0.6836080E-01  (-0.1945310E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6762044 magnetization       0.0000582

  free energy =  -0.182329931858E+04  energy without entropy=  -0.182329931858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1554: real time      0.1731
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.7628: real time      0.7688
  RMM-DIIS:  cpu time      3.4011: real time      3.4296
    ORTHCH:  cpu time      0.1430: real time      0.1441
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1434: real time      0.1442
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6220: real time      5.6809

 eigenvalue-minimisations  :  3451
 total energy-change (2. order) :-0.5473592E-01  (-0.5477402E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702124 magnetization       0.0020617

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5196
  0.5196

  free energy =  -0.182335405450E+04  energy without entropy=  -0.182335405450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1474
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6408: real time      0.6463
  RMM-DIIS:  cpu time      3.5910: real time      3.6219
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6756: real time      5.7201

 eigenvalue-minimisations  :  3717
 total energy-change (2. order) :-0.1225338E-01  (-0.1165282E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6673581 magnetization       0.0016980

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5341
  0.5341  0.5341

  free energy =  -0.182336630788E+04  energy without entropy=  -0.182336630788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0129: real time      1.0179
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      3.2010: real time      3.2282
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2811: real time      5.3219

 eigenvalue-minimisations  :  3230
 total energy-change (2. order) :-0.1266951E-02  (-0.1211757E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6684711 magnetization       0.0011545

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6033
  0.6775  0.6775  0.4550

  free energy =  -0.182336757484E+04  energy without entropy=  -0.182336757484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1474
    SETDIJ:  cpu time      1.0127: real time      1.0199
    EDDIAG:  cpu time      0.6396: real time      0.6451
  RMM-DIIS:  cpu time      2.7053: real time      2.7282
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.7897: real time      4.8286

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) :-0.2067730E-03  (-0.2052729E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697495 magnetization       0.0007613

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.8945  0.8945  0.5005  0.5005

  free energy =  -0.182336778161E+04  energy without entropy=  -0.182336778161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      2.2592: real time      2.2784
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1943: real time      4.2262

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.3098395E-04  (-0.3058068E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697495 magnetization       0.0007613

  free energy =  -0.182336781259E+04  energy without entropy=  -0.182336781259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1410: real time      0.1420
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      1.7059: real time      1.7189
    FORCOR:  cpu time      1.1901: real time      1.1968
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36781259 eV

  energy  without entropy=    -1823.36781259  energy(sigma->0) =    -1823.36781259
 
 d Force =-0.1586980E-05[-0.173E-05,-0.145E-05]  d Energy = 0.1959181E-04-0.212E-04
 d Force = 0.7025531E-04[ 0.693E-04, 0.713E-04]  d Ewald  = 0.7025621E-04-0.902E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2114


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005809    0.002309
  FORCE total and by dimension    0.039995    0.004828
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367813  see above
  kinetic energy EKIN   =         0.000047
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367766 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.4273: real time      0.4907
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135684.14 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6277: real time      0.6329
     LOOP+:  cpu time     39.2763: real time     39.6633


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2028: real time      0.2046
    SETDIJ:  cpu time      1.0152: real time      1.0202
     EDDAV:  cpu time      5.5867: real time      5.6300
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1488: real time      0.1497
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.9574: real time      7.0084

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.5527715E-02  (-0.2616552E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719091 magnetization       0.0014892

  free energy =  -0.182336225389E+04  energy without entropy=  -0.182336225389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0125: real time      1.0177
    EDDIAG:  cpu time      0.6579: real time      0.6635
  RMM-DIIS:  cpu time      3.1976: real time      3.2248
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1432: real time      0.1440
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3004: real time      5.3416

 eigenvalue-minimisations  :  3289
 total energy-change (2. order) :-0.4253376E-02  (-0.4253330E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705891 magnetization       0.0008274

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  0.5924

  free energy =  -0.182336650727E+04  energy without entropy=  -0.182336650727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6369: real time      0.6423
  RMM-DIIS:  cpu time      3.4287: real time      3.4593
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5105: real time      5.5545

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.1196926E-02  (-0.1143641E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6701327 magnetization       0.0003119

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6053
  0.6053  0.6053

  free energy =  -0.182336770420E+04  energy without entropy=  -0.182336770420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.7132: real time      0.7307
  RMM-DIIS:  cpu time      2.4816: real time      2.5025
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4915: real time      4.5372

 eigenvalue-minimisations  :  2365
 total energy-change (2. order) :-0.8878627E-04  (-0.8056520E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6701327 magnetization       0.0003119

  free energy =  -0.182336779298E+04  energy without entropy=  -0.182336779298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7059: real time      1.7236
    FORCOR:  cpu time      1.1913: real time      1.1977
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779298 eV

  energy  without entropy=    -1823.36779298  energy(sigma->0) =    -1823.36779298
 
 d Force =-0.1519692E-05[-0.169E-05,-0.135E-05]  d Energy =-0.1960992E-04 0.181E-04
 d Force = 0.1624286E-04[ 0.152E-04, 0.173E-04]  d Ewald  = 0.1624257E-04 0.291E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2063: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005839    0.002314
  FORCE total and by dimension    0.040077    0.004780
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367748 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.960
    WAVPRE:  cpu time      0.4325: real time      0.4936
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135683.83 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6270: real time      0.6322
     LOOP+:  cpu time     27.7288: real time     28.0709


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1487
    SETDIJ:  cpu time      1.0148: real time      1.0199
     EDDAV:  cpu time      7.7162: real time      7.7756
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1469: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      9.0291: real time      9.0962

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.6125914E-01  (-0.2268499E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723209 magnetization      -0.0011671

  free energy =  -0.182330644506E+04  energy without entropy=  -0.182330644506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1825
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6624: real time      0.6677
  RMM-DIIS:  cpu time      3.2814: real time      3.3097
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3921: real time      5.4657

 eigenvalue-minimisations  :  3364
 total energy-change (2. order) :-0.5041598E-01  (-0.5043391E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6706314 magnetization       0.0014576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4998
  0.4998

  free energy =  -0.182335686103E+04  energy without entropy=  -0.182335686103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0137: real time      1.0184
    EDDIAG:  cpu time      0.6356: real time      0.6411
  RMM-DIIS:  cpu time      3.8278: real time      3.8874
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.9115: real time      5.9845

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.9014057E-02  (-0.8408471E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6690719 magnetization       0.0016751

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  0.5556  0.5556

  free energy =  -0.182336587509E+04  energy without entropy=  -0.182336587509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0102: real time      1.0352
    EDDIAG:  cpu time      0.6418: real time      0.6471
  RMM-DIIS:  cpu time      3.1248: real time      3.1540
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2096: real time      5.2721

 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1671324E-02  (-0.1620063E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6693987 magnetization       0.0009396

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5961
  0.6753  0.6753  0.4378

  free energy =  -0.182336754642E+04  energy without entropy=  -0.182336754642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6362: real time      0.6416
  RMM-DIIS:  cpu time      2.6453: real time      2.6680
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0026: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      4.7312: real time      4.7718

 eigenvalue-minimisations  :  2563
 total energy-change (2. order) :-0.2283108E-03  (-0.2262850E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6702304 magnetization       0.0006609

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6978
  0.9083  0.9083  0.4873  0.4873

  free energy =  -0.182336777473E+04  energy without entropy=  -0.182336777473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.8017: real time      0.8119
  RMM-DIIS:  cpu time      2.5844: real time      3.3441
    ORTHCH:  cpu time      0.1854: real time      0.1865
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.7337: real time      5.5106

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.3387198E-04  (-0.3346353E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6702304 magnetization       0.0006609

  free energy =  -0.182336780860E+04  energy without entropy=  -0.182336780860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1424: real time      0.1433
    FORLOC:  cpu time      0.0743: real time      0.0746
    FORNL :  cpu time      1.7392: real time      1.7521
    FORCOR:  cpu time      1.1917: real time      1.1973
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780860 eV

  energy  without entropy=    -1823.36780860  energy(sigma->0) =    -1823.36780860
 
 d Force =-0.1510899E-05[-0.170E-05,-0.132E-05]  d Energy = 0.1561575E-04-0.171E-04
 d Force =-0.3808912E-04[-0.392E-04,-0.370E-04]  d Ewald  =-0.3808912E-04 0.728E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005799    0.002319
  FORCE total and by dimension    0.040162    0.004678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367809  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367765 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.4325: real time      1.4206
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135683.52 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6257: real time      0.6310
     LOOP+:  cpu time     40.5350: real time     42.6695


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0165: real time      1.0215
     EDDAV:  cpu time      5.1118: real time      5.1552
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1471: real time      0.1480
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.4245: real time      6.4755

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.1637683E-01  (-0.4448031E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6717240 magnetization       0.0024003

  free energy =  -0.182335139789E+04  energy without entropy=  -0.182335139789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1487
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6495: real time      0.6550
  RMM-DIIS:  cpu time      3.0820: real time      3.1114
    ORTHCH:  cpu time      0.1423: real time      0.1440
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1827: real time      5.2266

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1296160E-01  (-0.1296029E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6706901 magnetization       0.0024982

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5378
  0.5378

  free energy =  -0.182336435949E+04  energy without entropy=  -0.182336435949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0126: real time      1.0180
    EDDIAG:  cpu time      0.6417: real time      0.6470
  RMM-DIIS:  cpu time      3.1832: real time      3.2116
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2713: real time      5.3137

 eigenvalue-minimisations  :  3189
 total energy-change (2. order) :-0.3013837E-02  (-0.2929048E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6699438 magnetization       0.0013503

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5539
  0.5539  0.5539

  free energy =  -0.182336737333E+04  energy without entropy=  -0.182336737333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1525
    SETDIJ:  cpu time      1.0121: real time      1.0173
    EDDIAG:  cpu time      0.6401: real time      0.6459
  RMM-DIIS:  cpu time      2.6646: real time      2.6877
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1530: real time      0.1541
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      4.7638: real time      4.8015

 eigenvalue-minimisations  :  2514
 total energy-change (2. order) :-0.3573532E-03  (-0.3474108E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6704221 magnetization       0.0008927

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  0.8310  0.8310  0.5249

  free energy =  -0.182336773068E+04  energy without entropy=  -0.182336773068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1753: real time      0.1783
    SETDIJ:  cpu time      1.0223: real time      1.0291
    EDDIAG:  cpu time      0.7678: real time      0.7737
  RMM-DIIS:  cpu time      2.3954: real time      2.4159
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4989: real time      4.5361

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.6850689E-04  (-0.6878893E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6704221 magnetization       0.0008927

  free energy =  -0.182336779919E+04  energy without entropy=  -0.182336779919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001   0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7102: real time      1.7241
    FORCOR:  cpu time      1.1923: real time      1.1988
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779919 eV

  energy  without entropy=    -1823.36779919  energy(sigma->0) =    -1823.36779919
 
 d Force =-0.1492255E-05[-0.165E-05,-0.133E-05]  d Energy =-0.9411509E-05 0.792E-05
 d Force =-0.9076057E-04[-0.919E-04,-0.896E-04]  d Ewald  =-0.9076025E-04-0.320E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005775    0.002320
  FORCE total and by dimension    0.040190    0.004608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367799  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.980
    WAVPRE:  cpu time      0.4253: real time      0.5312
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135682.70 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6253: real time      0.6304
     LOOP+:  cpu time     31.6086: real time     31.9939


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0149: real time      1.0200
     EDDAV:  cpu time      5.4417: real time      5.4869
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1466: real time      0.1476
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.7538: real time      6.8068

 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.1051007E-01  (-0.2952691E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6727174 magnetization      -0.0003776

  free energy =  -0.182335722061E+04  energy without entropy=  -0.182335722061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1698: real time      0.1710
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6462: real time      0.6518
  RMM-DIIS:  cpu time      3.1887: real time      3.2173
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1464: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3054: real time      5.3473

 eigenvalue-minimisations  :  3249
 total energy-change (2. order) :-0.8124507E-02  (-0.8125205E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6719613 magnetization       0.0000101

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5723
  0.5723

  free energy =  -0.182336534512E+04  energy without entropy=  -0.182336534512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0125: real time      1.0174
    EDDIAG:  cpu time      0.6415: real time      0.6470
  RMM-DIIS:  cpu time      3.3790: real time      3.4085
    ORTHCH:  cpu time      0.2085: real time      0.2098
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5388: real time      5.5822

 eigenvalue-minimisations  :  3407
 total energy-change (2. order) :-0.2231472E-02  (-0.2137554E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6711533 magnetization       0.0001402

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  0.5926  0.5926

  free energy =  -0.182336757659E+04  energy without entropy=  -0.182336757659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1477
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6360: real time      0.6414
  RMM-DIIS:  cpu time      2.6254: real time      2.6474
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5593: real time      4.5936

 eigenvalue-minimisations  :  2482
 total energy-change (2. order) :-0.1945888E-03  (-0.1802885E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6711533 magnetization       0.0001402

  free energy =  -0.182336777118E+04  energy without entropy=  -0.182336777118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1483: real time      0.1544
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7084: real time      1.7212
    FORCOR:  cpu time      1.1888: real time      1.1946
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777118 eV

  energy  without entropy=    -1823.36777118  energy(sigma->0) =    -1823.36777118
 
 d Force =-0.1444492E-05[-0.160E-05,-0.129E-05]  d Energy =-0.2800847E-04 0.266E-04
 d Force =-0.1420855E-03[-0.143E-03,-0.141E-03]  d Ewald  =-0.1420860E-03 0.495E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005734    0.002319
  FORCE total and by dimension    0.040164    0.004373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367771  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367730 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.4336: real time      0.4922
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135682.39 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6261: real time      0.6314
     LOOP+:  cpu time     27.6320: real time     27.9270


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1479
    SETDIJ:  cpu time      1.0170: real time      1.0217
     EDDAV:  cpu time      7.0632: real time      7.1211
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      8.3774: real time      8.4426

 eigenvalue-minimisations  :  4716
 total energy-change (2. order) : 0.3151448E+00  (-0.5270865E+01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6814621 magnetization      -0.0089024

  free energy =  -0.182305243179E+04  energy without entropy=  -0.182305243179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      0.9990: real time      1.0186
    EDDIAG:  cpu time      0.6457: real time      0.6510
  RMM-DIIS:  cpu time      3.2987: real time      3.3271
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1455: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3758: real time      5.4322

 eigenvalue-minimisations  :  3389
 total energy-change (2. order) :-0.2145260E+00  (-0.2146172E+00)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6712286 magnetization      -0.0096259

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4757
  0.4757

  free energy =  -0.182326695783E+04  energy without entropy=  -0.182326695783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0129: real time      1.0175
    EDDIAG:  cpu time      0.6395: real time      0.6448
  RMM-DIIS:  cpu time      3.4822: real time      3.5130
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5655: real time      5.6094

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.9469034E-01  (-0.9307439E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6671099 magnetization      -0.0076936

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4672
  0.4672  0.4672

  free energy =  -0.182336164816E+04  energy without entropy=  -0.182336164816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1797: real time      0.1810
    SETDIJ:  cpu time      1.0131: real time      1.0177
    EDDIAG:  cpu time      0.6372: real time      0.6427
  RMM-DIIS:  cpu time      2.9843: real time      3.0093
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1463: real time      0.1472
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1014: real time      5.1398

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.4746732E-02  (-0.5118907E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6665705 magnetization      -0.0053606

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5086
  0.5718  0.5718  0.3823

  free energy =  -0.182336639490E+04  energy without entropy=  -0.182336639490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6398: real time      0.6452
  RMM-DIIS:  cpu time      2.8855: real time      2.9108
    ORTHCH:  cpu time      0.1281: real time      0.1447
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9604: real time      5.0147

 eigenvalue-minimisations  :  2907
 total energy-change (2. order) :-0.1229136E-02  (-0.1229794E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6675705 magnetization      -0.0038576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5878
  0.7573  0.7573  0.4182  0.4182

  free energy =  -0.182336762403E+04  energy without entropy=  -0.182336762403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0129: real time      1.0175
    EDDIAG:  cpu time      0.6365: real time      0.6420
  RMM-DIIS:  cpu time      2.4867: real time      2.5084
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4217: real time      4.4557

 eigenvalue-minimisations  :  2463
 total energy-change (2. order) :-0.1365669E-03  (-0.1350712E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6675705 magnetization      -0.0038576

  free energy =  -0.182336776060E+04  energy without entropy=  -0.182336776060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.450   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.505  56.092 968.245



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.004   0.000  -0.003
 
    CHARGE:  cpu time      0.1430: real time      0.1439
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7392: real time      1.7554
    FORCOR:  cpu time      1.1907: real time      1.1971
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776060 eV

  energy  without entropy=    -1823.36776060  energy(sigma->0) =    -1823.36776060
 
 d Force =-0.1397951E-05[-0.156E-05,-0.124E-05]  d Energy =-0.1058107E-04 0.918E-05
 d Force =-0.1925442E-03[-0.194E-03,-0.191E-03]  d Ewald  =-0.1925442E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2047: real time      1.2113


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005471    0.002333
  FORCE total and by dimension    0.040401    0.004519
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367761  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367721 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.966
    WAVPRE:  cpu time      0.5294: real time      0.5826
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135681.64 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6266: real time      0.6315
     LOOP+:  cpu time     39.4155: real time     39.8031


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1486
    SETDIJ:  cpu time      1.0138: real time      1.0188
     EDDAV:  cpu time      8.1918: real time      8.2579
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      9.5029: real time      9.5767

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.5361467E+00  (-0.1866302E+01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694074 magnetization       0.0012250

  free energy =  -0.182283147736E+04  energy without entropy=  -0.182283147736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1676: real time      0.1688
    SETDIJ:  cpu time      1.0221: real time      1.0272
    EDDIAG:  cpu time      0.6534: real time      0.6589
  RMM-DIIS:  cpu time      3.4694: real time      3.4979
    ORTHCH:  cpu time      0.1375: real time      0.1387
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5991: real time      5.6415

 eigenvalue-minimisations  :  3398
 total energy-change (2. order) :-0.4160141E+00  (-0.4161382E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6648679 magnetization      -0.0103503

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4983
  0.4983

  free energy =  -0.182324749142E+04  energy without entropy=  -0.182324749142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6369: real time      0.6423
  RMM-DIIS:  cpu time      3.6876: real time      3.7196
    ORTHCH:  cpu time      0.1367: real time      0.1376
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7699: real time      5.8156

 eigenvalue-minimisations  :  3827
 total energy-change (2. order) :-0.1077250E+00  (-0.9673964E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6614379 magnetization      -0.0105752

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5297
  0.5297  0.5297

  free energy =  -0.182335521645E+04  energy without entropy=  -0.182335521645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      3.4945: real time      3.5339
    ORTHCH:  cpu time      0.1566: real time      0.1578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5989: real time      5.6522

 eigenvalue-minimisations  :  3596
 total energy-change (2. order) :-0.1031070E-01  (-0.9333268E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6628752 magnetization      -0.0068514

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5879
  0.6650  0.6650  0.4335

  free energy =  -0.182336552715E+04  energy without entropy=  -0.182336552715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6368: real time      0.6423
  RMM-DIIS:  cpu time      3.2645: real time      3.3125
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3462: real time      5.4081

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1887958E-02  (-0.1842529E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6658395 magnetization      -0.0047630

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  0.9594  0.9594  0.5091  0.5091

  free energy =  -0.182336741511E+04  energy without entropy=  -0.182336741511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0130: real time      1.0178
    EDDIAG:  cpu time      0.6409: real time      0.6465
  RMM-DIIS:  cpu time      2.6608: real time      2.6834
    ORTHCH:  cpu time      0.1373: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7471: real time      4.7833

 eigenvalue-minimisations  :  2641
 total energy-change (2. order) :-0.2919967E-03  (-0.2787173E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6683023 magnetization      -0.0029201

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8212
  1.1946  1.1946  0.6234  0.6234  0.4700

  free energy =  -0.182336770711E+04  energy without entropy=  -0.182336770711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6344: real time      0.6398
  RMM-DIIS:  cpu time      2.4435: real time      2.4645
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3746: real time      4.4083

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.7811012E-04  (-0.7627125E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6683023 magnetization      -0.0029201

  free energy =  -0.182336778522E+04  energy without entropy=  -0.182336778522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.002   0.000  -0.001
 
    CHARGE:  cpu time      0.1413: real time      0.1421
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7053: real time      1.7185
    FORCOR:  cpu time      1.1895: real time      1.1959
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778522 eV

  energy  without entropy=    -1823.36778522  energy(sigma->0) =    -1823.36778522
 
 d Force =-0.1397310E-05[-0.162E-05,-0.118E-05]  d Energy = 0.2462215E-04-0.260E-04
 d Force =-0.2425267E-03[-0.244E-03,-0.241E-03]  d Ewald  =-0.2425269E-03 0.131E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005492    0.002325
  FORCE total and by dimension    0.040276    0.004209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367747 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.940
    WAVPRE:  cpu time      0.4409: real time      0.5151
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135681.02 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6325
     LOOP+:  cpu time     46.4167: real time     46.8935


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0150: real time      1.0199
     EDDAV:  cpu time      9.4091: real time      9.4865
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     10.7210: real time     10.8059

 eigenvalue-minimisations  :  6690
 total energy-change (2. order) : 0.1436907E+00  (-0.2582857E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6745537 magnetization       0.0019993

  free energy =  -0.182322401644E+04  energy without entropy=  -0.182322401644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1855
    SETDIJ:  cpu time      1.0136: real time      1.0184
    EDDIAG:  cpu time      0.9127: real time      0.9241
  RMM-DIIS:  cpu time      3.4205: real time      3.4503
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1436: real time      0.1444
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7803: real time      5.8647

 eigenvalue-minimisations  :  3527
 total energy-change (2. order) :-0.1148793E+00  (-0.1150227E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6676633 magnetization       0.0006520

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5614
  0.5614

  free energy =  -0.182333889571E+04  energy without entropy=  -0.182333889571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.6378: real time      0.6433
  RMM-DIIS:  cpu time      3.6705: real time      3.7024
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7548: real time      5.8000

 eigenvalue-minimisations  :  3806
 total energy-change (2. order) :-0.2519362E-01  (-0.2334852E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6649925 magnetization       0.0000197

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5689
  0.5689  0.5689

  free energy =  -0.182336408934E+04  energy without entropy=  -0.182336408934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6355: real time      0.6409
  RMM-DIIS:  cpu time      3.5471: real time      3.5778
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6277: real time      5.6715

 eigenvalue-minimisations  :  3611
 total energy-change (2. order) :-0.3132259E-02  (-0.2903612E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6668315 magnetization       0.0000354

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7155
  0.8139  0.8139  0.5186

  free energy =  -0.182336722160E+04  energy without entropy=  -0.182336722160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1716: real time      0.1729
    SETDIJ:  cpu time      1.0159: real time      1.0204
    EDDIAG:  cpu time      0.6358: real time      0.6412
  RMM-DIIS:  cpu time      3.1080: real time      3.1349
    ORTHCH:  cpu time      0.1400: real time      0.1411
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1505: real time      0.1516
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2256: real time      5.2659

 eigenvalue-minimisations  :  3115
 total energy-change (2. order) :-0.4699104E-03  (-0.4590681E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6696007 magnetization       0.0001609

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8244
  1.0798  1.0798  0.5689  0.5689

  free energy =  -0.182336769151E+04  energy without entropy=  -0.182336769151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0126: real time      1.0173
    EDDIAG:  cpu time      0.6347: real time      0.6403
  RMM-DIIS:  cpu time      2.5293: real time      2.5509
    ORTHCH:  cpu time      0.1392: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4636: real time      4.4978

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.9126928E-04  (-0.8848234E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6696007 magnetization       0.0001609

  free energy =  -0.182336778278E+04  energy without entropy=  -0.182336778278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      1.7534: real time      1.7681
    FORCOR:  cpu time      1.1893: real time      1.1950
    FORHAR:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778278 eV

  energy  without entropy=    -1823.36778278  energy(sigma->0) =    -1823.36778278
 
 d Force =-0.1410159E-05[-0.158E-05,-0.124E-05]  d Energy =-0.2443317E-05 0.103E-05
 d Force =-0.2884420E-03[-0.290E-03,-0.287E-03]  d Ewald  =-0.2884415E-03-0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2110: real time      1.2183


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005375    0.002325
  FORCE total and by dimension    0.040272    0.004185
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.15E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.4403: real time      0.5071
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135680.45 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6284: real time      0.6334
     LOOP+:  cpu time     43.1035: real time     43.5546


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1482
    SETDIJ:  cpu time      1.0160: real time      1.0206
     EDDAV:  cpu time      5.5374: real time      5.5818
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      6.8511: real time      6.9025

 eigenvalue-minimisations  :  3498
 total energy-change (2. order) : 0.3516441E-01  (-0.3018799E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6762355 magnetization       0.0026238

  free energy =  -0.182333252710E+04  energy without entropy=  -0.182333252710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6467: real time      0.6520
  RMM-DIIS:  cpu time      3.4365: real time      3.4657
    ORTHCH:  cpu time      0.1391: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1443: real time      0.1451
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5297: real time      5.5723

 eigenvalue-minimisations  :  3483
 total energy-change (2. order) :-0.2784720E-01  (-0.2786224E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6692187 magnetization       0.0006814

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  0.5631

  free energy =  -0.182336037429E+04  energy without entropy=  -0.182336037429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0135: real time      1.0180
    EDDIAG:  cpu time      0.6607: real time      0.6662
  RMM-DIIS:  cpu time      3.6670: real time      3.6994
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1455: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7733: real time      5.8189

 eigenvalue-minimisations  :  3777
 total energy-change (2. order) :-0.6609376E-02  (-0.6388865E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6666875 magnetization       0.0001410

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5050
  0.5050  0.5050

  free energy =  -0.182336698367E+04  energy without entropy=  -0.182336698367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1476
    SETDIJ:  cpu time      1.0123: real time      1.0171
    EDDIAG:  cpu time      0.6397: real time      0.6450
  RMM-DIIS:  cpu time      3.0972: real time      3.1241
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0025: real time      0.0098
    --------------------------------------------
      LOOP:  cpu time      5.1819: real time      5.2295

 eigenvalue-minimisations  :  3119
 total energy-change (2. order) :-0.6430790E-03  (-0.6151177E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6676368 magnetization       0.0000910

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.7081  0.7081  0.4840

  free energy =  -0.182336762675E+04  energy without entropy=  -0.182336762675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0136: real time      1.0182
    EDDIAG:  cpu time      0.6395: real time      0.6449
  RMM-DIIS:  cpu time      2.7222: real time      2.7450
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6613: real time      4.6965

 eigenvalue-minimisations  :  2565
 total energy-change (2. order) :-0.1400076E-03  (-0.1421021E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6676368 magnetization       0.0000910

  free energy =  -0.182336776676E+04  energy without entropy=  -0.182336776676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.505  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7498: real time      1.7634
    FORCOR:  cpu time      1.1909: real time      1.1994
    FORHAR:  cpu time      0.0604: real time      0.1612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776676 eV

  energy  without entropy=    -1823.36776676  energy(sigma->0) =    -1823.36776676
 
 d Force =-0.1317656E-05[-0.144E-05,-0.119E-05]  d Energy =-0.1602097E-04 0.147E-04
 d Force =-0.3311164E-03[-0.332E-03,-0.330E-03]  d Ewald  =-0.3311169E-03 0.509E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2039: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005188    0.002317
  FORCE total and by dimension    0.040130    0.004323
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367767  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367731 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.972
    WAVPRE:  cpu time     12.6355: real time     13.1170
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135679.52 KBytes
  max/ min on nodes  :       7004.36       4275.42

    ORTHCH:  cpu time      0.6275: real time      0.6324
     LOOP+:  cpu time     45.7296: real time     46.5785


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1495
    SETDIJ:  cpu time      1.0166: real time      1.0216
     EDDAV:  cpu time      7.2053: real time      7.2623
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.5174: real time      8.5820

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.2560109E+00  (-0.7784560E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6633256 magnetization       0.0098325

  free energy =  -0.182311161586E+04  energy without entropy=  -0.182311161586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1807: real time      0.1820
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6495: real time      0.6551
  RMM-DIIS:  cpu time      3.4720: real time      3.5013
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6024: real time      5.6457

 eigenvalue-minimisations  :  3457
 total energy-change (2. order) :-0.2069409E+00  (-0.2069773E+00)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6665818 magnetization      -0.0004840

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4808
  0.4808

  free energy =  -0.182331855676E+04  energy without entropy=  -0.182331855676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6357: real time      0.6411
  RMM-DIIS:  cpu time      3.6716: real time      3.7025
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1441: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7500: real time      5.7947

 eigenvalue-minimisations  :  3772
 total energy-change (2. order) :-0.4370551E-01  (-0.3735213E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6667520 magnetization      -0.0026161

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5377
  0.5377  0.5377

  free energy =  -0.182336226227E+04  energy without entropy=  -0.182336226227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0128: real time      1.0179
    EDDIAG:  cpu time      0.6330: real time      0.6384
  RMM-DIIS:  cpu time      3.3158: real time      3.3446
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3936: real time      5.4360

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) :-0.4668916E-02  (-0.4309341E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6679736 magnetization      -0.0020226

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5908
  0.6661  0.6661  0.4403

  free energy =  -0.182336693119E+04  energy without entropy=  -0.182336693119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.7136: real time      0.7193
  RMM-DIIS:  cpu time      3.0187: real time      3.0446
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1433: real time      0.1443
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.1778: real time      5.2620

 eigenvalue-minimisations  :  3006
 total energy-change (2. order) :-0.7183758E-03  (-0.6904930E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6690982 magnetization      -0.0013352

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  0.8428  0.8428  0.4751  0.4751

  free energy =  -0.182336764956E+04  energy without entropy=  -0.182336764956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1964
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6344: real time      0.6400
  RMM-DIIS:  cpu time      2.5082: real time      2.5290
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4401: real time      4.4769

 eigenvalue-minimisations  :  2427
 total energy-change (2. order) :-0.1203589E-03  (-0.1133023E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6690982 magnetization      -0.0013352

  free energy =  -0.182336776992E+04  energy without entropy=  -0.182336776992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
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  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
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  183        0.000   0.000   0.000   0.000
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  185        0.000   0.000   0.000   0.000
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  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
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  190       -0.000  -0.000   0.000  -0.000
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  193       -0.000  -0.000   0.000  -0.000
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  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.002   0.000  -0.002
 
    CHARGE:  cpu time      0.1429: real time      0.1437
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7047: real time      1.7189
    FORCOR:  cpu time      1.1918: real time      1.1977
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776992 eV

  energy  without entropy=    -1823.36776992  energy(sigma->0) =    -1823.36776992
 
 d Force =-0.1219312E-05[-0.138E-05,-0.106E-05]  d Energy = 0.3168134E-05-0.439E-05
 d Force =-0.3706694E-03[-0.372E-03,-0.369E-03]  d Ewald  =-0.3706692E-03-0.218E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2077: real time      1.2166


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005043    0.002320
  FORCE total and by dimension    0.040187    0.004357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367770  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.4351: real time      0.4993
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135678.79 KBytes
  max/ min on nodes  :       7004.36       4275.42

    ORTHCH:  cpu time      0.6263: real time      0.6313
     LOOP+:  cpu time     40.3549: real time     40.7861


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1495
    SETDIJ:  cpu time      1.0155: real time      1.0205
     EDDAV:  cpu time      5.6632: real time      5.7301
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1461: real time      0.1470
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.9763: real time      7.0509

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) : 0.1983968E-01  (-0.3472109E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6736707 magnetization      -0.0012952

  free energy =  -0.182334780989E+04  energy without entropy=  -0.182334780989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1513: real time      0.1698
    SETDIJ:  cpu time      1.0139: real time      1.0186
    EDDIAG:  cpu time      0.6551: real time      0.6607
  RMM-DIIS:  cpu time      3.4220: real time      3.4510
    ORTHCH:  cpu time      0.1742: real time      0.1755
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      1.2869: real time      1.2952
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.7096: real time      6.7769

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1502589E-01  (-0.1501597E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6707070 magnetization      -0.0009988

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531

  free energy =  -0.182336283578E+04  energy without entropy=  -0.182336283578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1637: real time      0.1652
    SETDIJ:  cpu time      1.0248: real time      1.0315
    EDDIAG:  cpu time      0.6837: real time      0.6898
  RMM-DIIS:  cpu time      3.7315: real time      3.7633
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8888: real time      5.9368

 eigenvalue-minimisations  :  3723
 total energy-change (2. order) :-0.4527494E-02  (-0.4370617E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6692315 magnetization      -0.0005636

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  0.6846  0.6846

  free energy =  -0.182336736327E+04  energy without entropy=  -0.182336736327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0130: real time      1.0181
    EDDIAG:  cpu time      0.6430: real time      0.6486
  RMM-DIIS:  cpu time      2.8604: real time      2.8848
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9510: real time      4.9891

 eigenvalue-minimisations  :  2854
 total energy-change (2. order) :-0.3381588E-03  (-0.3166598E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6706291 magnetization      -0.0003141

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9307
  1.3815  0.7825  0.6280

  free energy =  -0.182336770143E+04  energy without entropy=  -0.182336770143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0119: real time      1.0164
    EDDIAG:  cpu time      0.6349: real time      0.6403
  RMM-DIIS:  cpu time      2.5432: real time      2.5662
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4751: real time      4.5103

 eigenvalue-minimisations  :  2457
 total energy-change (2. order) :-0.8346680E-04  (-0.8185088E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6706291 magnetization      -0.0003141

  free energy =  -0.182336778490E+04  energy without entropy=  -0.182336778490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1441
    FORLOC:  cpu time      0.0505: real time      0.0506
    FORNL :  cpu time      1.7059: real time      1.7192
    FORCOR:  cpu time      1.1961: real time      1.2018
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778490 eV

  energy  without entropy=    -1823.36778490  energy(sigma->0) =    -1823.36778490
 
 d Force =-0.1166407E-05[-0.135E-05,-0.980E-06]  d Energy = 0.1497653E-04-0.161E-04
 d Force =-0.4063786E-03[-0.408E-03,-0.405E-03]  d Ewald  =-0.4063784E-03-0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2047: real time      1.2106


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004786    0.002312
  FORCE total and by dimension    0.040041    0.004357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.991
    WAVPRE:  cpu time      0.4274: real time      0.5740
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.25 KBytes
  max/ min on nodes  :       7004.30       4275.42

    ORTHCH:  cpu time      0.6254: real time      0.6307
     LOOP+:  cpu time     34.4916: real time     34.9446


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1477
    SETDIJ:  cpu time      1.0148: real time      1.0195
     EDDAV:  cpu time      7.2633: real time      7.3227
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      8.5751: real time      8.6419

 eigenvalue-minimisations  :  4908
 total energy-change (2. order) : 0.1141630E+00  (-0.1084215E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6759130 magnetization       0.0014632

  free energy =  -0.182325353846E+04  energy without entropy=  -0.182325353846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      1.0133: real time      1.0180
    EDDIAG:  cpu time      0.6461: real time      0.6516
  RMM-DIIS:  cpu time      3.4415: real time      3.4700
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1436: real time      0.1444
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.5338: real time      5.5756

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.9428570E-01  (-0.9435868E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6697656 magnetization       0.0041990

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5123
  0.5123

  free energy =  -0.182334782415E+04  energy without entropy=  -0.182334782415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0125: real time      1.0172
    EDDIAG:  cpu time      0.6468: real time      0.6520
  RMM-DIIS:  cpu time      3.4044: real time      3.4376
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.4958: real time      5.5419

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.1700825E-01  (-0.1540038E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6673582 magnetization       0.0028744

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5934
  0.5934  0.5934

  free energy =  -0.182336483241E+04  energy without entropy=  -0.182336483241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0125: real time      1.0170
    EDDIAG:  cpu time      0.6349: real time      0.6404
  RMM-DIIS:  cpu time      3.0183: real time      3.0450
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1435: real time      0.1444
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0968: real time      5.1367

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2586774E-02  (-0.2479279E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6684573 magnetization       0.0017858

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  0.8142  0.8142  0.5139

  free energy =  -0.182336741918E+04  energy without entropy=  -0.182336741918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0130: real time      1.0177
    EDDIAG:  cpu time      0.8374: real time      0.8440
  RMM-DIIS:  cpu time      2.7542: real time      2.7773
    ORTHCH:  cpu time      0.1416: real time      0.1433
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0420: real time      5.0801

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.3244799E-03  (-0.3207379E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6701921 magnetization       0.0011504

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8404
  1.1051  1.1051  0.5758  0.5758

  free energy =  -0.182336774366E+04  energy without entropy=  -0.182336774366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6360: real time      0.6415
  RMM-DIIS:  cpu time      2.3903: real time      2.4107
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3238: real time      4.3568

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.4987388E-04  (-0.4901008E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6701921 magnetization       0.0011504

  free energy =  -0.182336779353E+04  energy without entropy=  -0.182336779353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.7114: real time      1.7254
    FORCOR:  cpu time      1.2184: real time      1.2254
    FORHAR:  cpu time      0.0662: real time      0.0665
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779353 eV

  energy  without entropy=    -1823.36779353  energy(sigma->0) =    -1823.36779353
 
 d Force =-0.1085232E-05[-0.122E-05,-0.946E-06]  d Energy = 0.8633731E-05-0.972E-05
 d Force =-0.4364289E-03[-0.438E-03,-0.435E-03]  d Ewald  =-0.4364291E-03 0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2388: real time      1.2454


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004461    0.002304
  FORCE total and by dimension    0.039899    0.004250
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.4296: real time      0.4970
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135677.30 KBytes
  max/ min on nodes  :       7004.36       4275.42

    ORTHCH:  cpu time      0.6257: real time      0.6308
     LOOP+:  cpu time     39.6080: real time     39.9885


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1481
    SETDIJ:  cpu time      1.0146: real time      1.0197
     EDDAV:  cpu time      7.2103: real time      7.2680
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1475
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      8.5235: real time      8.5888

 eigenvalue-minimisations  :  4812
 total energy-change (2. order) : 0.8281747E-01  (-0.3303398E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6718207 magnetization       0.0014599

  free energy =  -0.182328492619E+04  energy without entropy=  -0.182328492619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6481: real time      0.6537
  RMM-DIIS:  cpu time      3.3942: real time      3.4258
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4876: real time      5.5328

 eigenvalue-minimisations  :  3465
 total energy-change (2. order) :-0.6862988E-01  (-0.6864247E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6683115 magnetization      -0.0013876

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4773
  0.4773

  free energy =  -0.182335355607E+04  energy without entropy=  -0.182335355607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6360: real time      0.6417
  RMM-DIIS:  cpu time      3.6556: real time      3.6875
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7385: real time      5.7844

 eigenvalue-minimisations  :  3679
 total energy-change (2. order) :-0.1212677E-01  (-0.1123554E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6669514 magnetization      -0.0013201

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5353
  0.5353  0.5353

  free energy =  -0.182336568284E+04  energy without entropy=  -0.182336568284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2099: real time      0.2113
    SETDIJ:  cpu time      1.0124: real time      1.0176
    EDDIAG:  cpu time      0.6401: real time      0.6456
  RMM-DIIS:  cpu time      3.1417: real time      3.1699
    ORTHCH:  cpu time      0.1448: real time      0.1461
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2972: real time      5.3397

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.1821017E-02  (-0.1760853E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6681428 magnetization      -0.0008838

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5759
  0.6482  0.6482  0.4312

  free energy =  -0.182336750386E+04  energy without entropy=  -0.182336750386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0132: real time      1.0183
    EDDIAG:  cpu time      0.6354: real time      0.6409
  RMM-DIIS:  cpu time      2.7093: real time      2.7326
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7915: real time      4.8285

 eigenvalue-minimisations  :  2629
 total energy-change (2. order) :-0.2504114E-03  (-0.2488155E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6693597 magnetization      -0.0005883

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.9049  0.9049  0.4861  0.4861

  free energy =  -0.182336775427E+04  energy without entropy=  -0.182336775427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1516
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6991: real time      0.7047
  RMM-DIIS:  cpu time      2.3464: real time      2.3664
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3466: real time      4.3796

 eigenvalue-minimisations  :  2215
 total energy-change (2. order) :-0.3982109E-04  (-0.3987788E-04)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6693597 magnetization      -0.0005883

  free energy =  -0.182336779409E+04  energy without entropy=  -0.182336779409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1427
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      1.7094: real time      1.7273
    FORCOR:  cpu time      1.1925: real time      1.1985
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779409 eV

  energy  without entropy=    -1823.36779409  energy(sigma->0) =    -1823.36779409
 
 d Force =-0.9404775E-06[-0.107E-05,-0.809E-06]  d Energy = 0.5596812E-06-0.150E-05
 d Force =-0.4617667E-03[-0.463E-03,-0.461E-03]  d Ewald  =-0.4617665E-03-0.182E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2082: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004395    0.002307
  FORCE total and by dimension    0.039959    0.004311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367794  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367763 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.4346: real time      0.5030
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135677.18 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6253: real time      0.6302
     LOOP+:  cpu time     39.6611: real time     40.0507


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1497
    SETDIJ:  cpu time      1.0184: real time      1.0234
     EDDAV:  cpu time      7.4063: real time      7.4704
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.7235: real time      8.7951

 eigenvalue-minimisations  :  4926
 total energy-change (2. order) : 0.2081963E+00  (-0.4192810E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6653190 magnetization      -0.0075407

  free energy =  -0.182315955799E+04  energy without entropy=  -0.182315955799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6546: real time      0.6601
  RMM-DIIS:  cpu time      3.2542: real time      4.6987
    ORTHCH:  cpu time      0.1381: real time      0.1392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3571: real time      6.8154

 eigenvalue-minimisations  :  3458
 total energy-change (2. order) :-0.1709144E+00  (-0.1709321E+00)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6663422 magnetization       0.0005099

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4873
  0.4873

  free energy =  -0.182333047242E+04  energy without entropy=  -0.182333047242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1601: real time      0.1663
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.7244: real time      0.7307
  RMM-DIIS:  cpu time      3.6786: real time      3.7101
    ORTHCH:  cpu time      0.1751: real time      0.1764
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8998: real time      5.9510

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.3245024E-01  (-0.2749683E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6652034 magnetization       0.0015384

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5440
  0.5440  0.5440

  free energy =  -0.182336292266E+04  energy without entropy=  -0.182336292266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2679: real time      0.2696
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6394: real time      0.6450
  RMM-DIIS:  cpu time      3.2669: real time      3.2945
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.4724: real time      5.5142

 eigenvalue-minimisations  :  3316
 total energy-change (2. order) :-0.4083947E-02  (-0.3739490E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6673255 magnetization       0.0013460

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.6699  0.6699  0.4487

  free energy =  -0.182336700660E+04  energy without entropy=  -0.182336700660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0137: real time      1.0188
    EDDIAG:  cpu time      0.6387: real time      0.6442
  RMM-DIIS:  cpu time      2.9093: real time      2.9342
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1468: real time      0.1478
    MIXING:  cpu time      0.0027: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time      4.9952: real time      5.0401

 eigenvalue-minimisations  :  2915
 total energy-change (2. order) :-0.6455728E-03  (-0.6259623E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6690435 magnetization       0.0010702

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7137
  0.9253  0.9253  0.5021  0.5021

  free energy =  -0.182336765218E+04  energy without entropy=  -0.182336765218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1493
    SETDIJ:  cpu time      1.0132: real time      1.0184
    EDDIAG:  cpu time      0.7228: real time      0.7317
  RMM-DIIS:  cpu time      2.5376: real time      2.5661
    ORTHCH:  cpu time      0.2013: real time      0.2033
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6240: real time      4.6697

 eigenvalue-minimisations  :  2454
 total energy-change (2. order) :-0.1207277E-03  (-0.1148505E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6690435 magnetization       0.0010702

  free energy =  -0.182336777291E+04  energy without entropy=  -0.182336777291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.002  -0.000   0.001
 
    CHARGE:  cpu time      0.1784: real time      0.1795
    FORLOC:  cpu time      0.0505: real time      0.0506
    FORNL :  cpu time      1.7095: real time      1.7227
    FORCOR:  cpu time      1.1909: real time      1.1971
    FORHAR:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777291 eV

  energy  without entropy=    -1823.36777291  energy(sigma->0) =    -1823.36777291
 
 d Force =-0.8136916E-06[-0.983E-06,-0.645E-06]  d Energy =-0.2118830E-04 0.204E-04
 d Force =-0.4814670E-03[-0.483E-03,-0.480E-03]  d Ewald  =-0.4814667E-03-0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2072: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004335    0.002299
  FORCE total and by dimension    0.039820    0.004333
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367773  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.009
    WAVPRE:  cpu time      0.4339: real time      0.4967
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135677.11 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6310
     LOOP+:  cpu time     40.5844: real time     42.4142


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1512
    SETDIJ:  cpu time      1.0167: real time      1.0219
     EDDAV:  cpu time      7.0946: real time      7.1557
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1883: real time      0.1893
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      8.4556: real time      8.5246

 eigenvalue-minimisations  :  4716
 total energy-change (2. order) : 0.7537379E-01  (-0.1630117E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6712075 magnetization       0.0003501

  free energy =  -0.182329227839E+04  energy without entropy=  -0.182329227839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1789: real time      0.1803
    SETDIJ:  cpu time      1.0148: real time      1.0198
    EDDIAG:  cpu time      0.6493: real time      0.6550
  RMM-DIIS:  cpu time      3.3220: real time      3.3516
    ORTHCH:  cpu time      0.1438: real time      0.1453
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4565: real time      5.5008

 eigenvalue-minimisations  :  3422
 total energy-change (2. order) :-0.5979172E-01  (-0.5979921E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6685282 magnetization       0.0010778

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5728
  0.5728

  free energy =  -0.182335207011E+04  energy without entropy=  -0.182335207011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1449: real time      0.1462
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6386: real time      0.6445
  RMM-DIIS:  cpu time      3.6588: real time      3.6920
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7394: real time      5.7867

 eigenvalue-minimisations  :  3772
 total energy-change (2. order) :-0.1392083E-01  (-0.1319734E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6673093 magnetization       0.0008143

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5558
  0.5558  0.5558

  free energy =  -0.182336599094E+04  energy without entropy=  -0.182336599094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1488
    SETDIJ:  cpu time      1.0461: real time      1.0523
    EDDIAG:  cpu time      0.6699: real time      0.6758
  RMM-DIIS:  cpu time      3.3019: real time      3.3353
    ORTHCH:  cpu time      0.1282: real time      0.1459
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1439: real time      0.1450
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4411: real time      5.5066

 eigenvalue-minimisations  :  3351
 total energy-change (2. order) :-0.1511683E-02  (-0.1422554E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6687197 magnetization       0.0005807

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7116
  0.8014  0.8014  0.5320

  free energy =  -0.182336750262E+04  energy without entropy=  -0.182336750262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0118: real time      1.0167
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      2.7845: real time      2.8082
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1493: real time      0.1505
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8720: real time      4.9098

 eigenvalue-minimisations  :  2804
 total energy-change (2. order) :-0.2391661E-03  (-0.2349512E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6704495 magnetization       0.0003671

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8411
  1.0976  1.0976  0.5846  0.5846

  free energy =  -0.182336774179E+04  energy without entropy=  -0.182336774179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0122: real time      1.0171
    EDDIAG:  cpu time      0.6328: real time      0.6385
  RMM-DIIS:  cpu time      2.3276: real time      2.3475
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2572: real time      4.2901

 eigenvalue-minimisations  :  2274
 total energy-change (2. order) :-0.4734252E-04  (-0.4636151E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6704495 magnetization       0.0003671

  free energy =  -0.182336778913E+04  energy without entropy=  -0.182336778913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7253: real time      1.7392
    FORCOR:  cpu time      1.1902: real time      1.1958
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778913 eV

  energy  without entropy=    -1823.36778913  energy(sigma->0) =    -1823.36778913
 
 d Force =-0.6933466E-06[-0.847E-06,-0.540E-06]  d Energy = 0.1622269E-04-0.169E-04
 d Force =-0.4981244E-03[-0.499E-03,-0.497E-03]  d Ewald  =-0.4981249E-03 0.531E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004209    0.002280
  FORCE total and by dimension    0.039495    0.004149
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.4440: real time      0.5021
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.99 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6254: real time      0.6304
     LOOP+:  cpu time     39.7319: real time     40.1261


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1500
    SETDIJ:  cpu time      1.0162: real time      1.0208
     EDDAV:  cpu time      6.0704: real time      6.1206
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.3847: real time      7.4422

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.4155359E-01  (-0.9708327E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6750387 magnetization      -0.0017574

  free energy =  -0.182332618819E+04  energy without entropy=  -0.182332618819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      1.0140: real time      1.0189
    EDDIAG:  cpu time      0.6480: real time      0.6535
  RMM-DIIS:  cpu time      3.3070: real time      3.3715
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1437: real time      0.1446
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4016: real time      5.4796

 eigenvalue-minimisations  :  3441
 total energy-change (2. order) :-0.3257323E-01  (-0.3259826E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6702457 magnetization       0.0007948

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5801
  0.5801

  free energy =  -0.182335876143E+04  energy without entropy=  -0.182335876143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0138: real time      1.0192
    EDDIAG:  cpu time      0.6515: real time      0.6571
  RMM-DIIS:  cpu time      3.6317: real time      3.6672
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7287: real time      5.7783

 eigenvalue-minimisations  :  3754
 total energy-change (2. order) :-0.7985381E-02  (-0.7605593E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6679822 magnetization       0.0008097

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5977
  0.5977  0.5977

  free energy =  -0.182336674681E+04  energy without entropy=  -0.182336674681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1473
    SETDIJ:  cpu time      1.0134: real time      1.0182
    EDDIAG:  cpu time      0.6400: real time      0.6455
  RMM-DIIS:  cpu time      3.0276: real time      3.0540
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1476
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1149: real time      5.1550

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) :-0.8571333E-03  (-0.8134897E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6691873 magnetization       0.0005405

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  0.8428  0.8428  0.5459

  free energy =  -0.182336760394E+04  energy without entropy=  -0.182336760394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1461
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.6367: real time      0.6422
  RMM-DIIS:  cpu time      2.5946: real time      2.6167
    ORTHCH:  cpu time      0.1724: real time      0.1736
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5633: real time      4.5982

 eigenvalue-minimisations  :  2506
 total energy-change (2. order) :-0.1518933E-03  (-0.1508291E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6691873 magnetization       0.0005405

  free energy =  -0.182336775583E+04  energy without entropy=  -0.182336775583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1559: real time      0.1569
    FORLOC:  cpu time      0.0682: real time      0.0684
    FORNL :  cpu time      1.7221: real time      1.7354
    FORCOR:  cpu time      1.1902: real time      1.1958
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775583 eV

  energy  without entropy=    -1823.36775583  energy(sigma->0) =    -1823.36775583
 
 d Force =-0.5438263E-06[-0.681E-06,-0.407E-06]  d Energy =-0.3329325E-04 0.327E-04
 d Force =-0.5071979E-03[-0.508E-03,-0.506E-03]  d Ewald  =-0.5071980E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004147    0.002258
  FORCE total and by dimension    0.039105    0.004091
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367756  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367727 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.4386: real time      0.5453
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135677.00 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.6285: real time      0.6337
     LOOP+:  cpu time     33.7509: real time     34.1623


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1479
    SETDIJ:  cpu time      1.0166: real time      1.0212
     EDDAV:  cpu time      6.8783: real time      6.9548
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      8.1925: real time      8.2761

 eigenvalue-minimisations  :  4572
 total energy-change (2. order) : 0.6189117E-01  (-0.2017248E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6737496 magnetization       0.0018549

  free energy =  -0.182330571277E+04  energy without entropy=  -0.182330571277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0135: real time      1.0179
    EDDIAG:  cpu time      0.8747: real time      0.8817
  RMM-DIIS:  cpu time      3.3307: real time      3.3597
    ORTHCH:  cpu time      0.1372: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1460: real time      0.1468
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6513: real time      5.6951

 eigenvalue-minimisations  :  3429
 total energy-change (2. order) :-0.5009243E-01  (-0.5010801E-01)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6699399 magnetization       0.0032446

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5128
  0.5128

  free energy =  -0.182335580520E+04  energy without entropy=  -0.182335580520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6372: real time      0.6429
  RMM-DIIS:  cpu time      3.6029: real time      3.6354
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6862: real time      5.7322

 eigenvalue-minimisations  :  3679
 total energy-change (2. order) :-0.1001485E-01  (-0.9470839E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6679681 magnetization       0.0025736

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5346
  0.5346  0.5346

  free energy =  -0.182336582004E+04  energy without entropy=  -0.182336582004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1480
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.7482: real time      0.7548
  RMM-DIIS:  cpu time      3.1776: real time      3.2043
    ORTHCH:  cpu time      0.1564: real time      0.1574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3892: real time      5.4304

 eigenvalue-minimisations  :  3119
 total energy-change (2. order) :-0.1720483E-02  (-0.1681020E-02)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6685611 magnetization       0.0016600

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5785
  0.6509  0.6509  0.4338

  free energy =  -0.182336754053E+04  energy without entropy=  -0.182336754053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1610: real time      0.1663
    SETDIJ:  cpu time      1.0134: real time      1.0181
    EDDIAG:  cpu time      0.6403: real time      0.6459
  RMM-DIIS:  cpu time      2.6563: real time      2.6788
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.7561: real time      4.7962

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2171622E-03  (-0.2163731E-03)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6695929 magnetization       0.0011427

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  0.9214  0.9214  0.4949  0.4949

  free energy =  -0.182336775769E+04  energy without entropy=  -0.182336775769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1485
    SETDIJ:  cpu time      1.0142: real time      1.0190
    EDDIAG:  cpu time      0.6394: real time      0.6449
  RMM-DIIS:  cpu time      2.2639: real time      2.2832
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2036: real time      4.2354

 eigenvalue-minimisations  :  2161
 total energy-change (2. order) :-0.3504361E-04  (-0.3524629E-04)
 number of electron    1199.9999726 magnetization      -0.0000000
 augmentation part      -31.6695929 magnetization       0.0011427

  free energy =  -0.182336779273E+04  energy without entropy=  -0.182336779273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1422
    FORLOC:  cpu time      0.0502: real time      0.0505
    FORNL :  cpu time      1.7099: real time      1.7236
    FORCOR:  cpu time      1.2254: real time      1.2319
    FORHAR:  cpu time      0.0632: real time      0.0635
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779273 eV

  energy  without entropy=    -1823.36779273  energy(sigma->0) =    -1823.36779273
 
 d Force =-0.3540355E-06[-0.466E-06,-0.243E-06]  d Energy = 0.3689663E-04-0.373E-04
 d Force =-0.5098811E-03[-0.511E-03,-0.509E-03]  d Ewald  =-0.5098810E-03-0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2866: real time      1.2945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004040    0.002240
  FORCE total and by dimension    0.038805    0.003982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367764 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.4361: real time      0.5006
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135677.46 KBytes
  max/ min on nodes  :       7004.48       4275.42

    ORTHCH:  cpu time      0.7048: real time      0.7109
     LOOP+:  cpu time     39.5511: real time     39.9589


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0168: real time      1.0216
     EDDAV:  cpu time      6.4598: real time      6.5115
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1465: real time      0.1474
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.7762: real time      7.8351

 eigenvalue-minimisations  :  4266
 total energy-change (2. order) : 0.4877868E-01  (-0.1344184E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700841 magnetization      -0.0004977

  free energy =  -0.182331897901E+04  energy without entropy=  -0.182331897901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1487
    SETDIJ:  cpu time      1.0138: real time      1.0184
    EDDIAG:  cpu time      0.6513: real time      0.6565
  RMM-DIIS:  cpu time      3.3199: real time      3.3488
    ORTHCH:  cpu time      0.1381: real time      0.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4224: real time      5.4646

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.3882887E-01  (-0.3882868E-01)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6699162 magnetization       0.0014703

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4922
  0.4922

  free energy =  -0.182335780787E+04  energy without entropy=  -0.182335780787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1449: real time      0.1461
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.7374: real time      0.7431
  RMM-DIIS:  cpu time      3.5636: real time      3.5951
    ORTHCH:  cpu time      0.1279: real time      0.1469
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7359: real time      5.7987

 eigenvalue-minimisations  :  3666
 total energy-change (2. order) :-0.8388879E-02  (-0.7912467E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6690325 magnetization       0.0013303

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5510
  0.5510  0.5510

  free energy =  -0.182336619675E+04  energy without entropy=  -0.182336619675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1976: real time      0.1990
    SETDIJ:  cpu time      1.0130: real time      1.0175
    EDDIAG:  cpu time      0.6404: real time      0.6460
  RMM-DIIS:  cpu time      2.9929: real time      3.0193
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1292: real time      5.1690

 eigenvalue-minimisations  :  3019
 total energy-change (2. order) :-0.1361503E-02  (-0.1309806E-02)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6697191 magnetization       0.0008827

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.7160  0.7160  0.4644

  free energy =  -0.182336755826E+04  energy without entropy=  -0.182336755826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0133: real time      1.0178
    EDDIAG:  cpu time      0.6441: real time      0.6496
  RMM-DIIS:  cpu time      2.5948: real time      2.6475
    ORTHCH:  cpu time      0.1365: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5363: real time      4.6013

 eigenvalue-minimisations  :  2487
 total energy-change (2. order) :-0.1904602E-03  (-0.1871590E-03)
 number of electron    1199.9999726 magnetization       0.0000000
 augmentation part      -31.6697191 magnetization       0.0008827

  free energy =  -0.182336774872E+04  energy without entropy=  -0.182336774872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0505: real time      0.0508
    FORNL :  cpu time      1.7221: real time      1.7485
    FORCOR:  cpu time      1.1917: real time      1.1973
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36774872 eV

  energy  without entropy=    -1823.36774872  energy(sigma->0) =    -1823.36774872
 
 d Force =-0.1656678E-06[-0.304E-06,-0.275E-07]  d Energy =-0.4401461E-04 0.438E-04
 d Force =-0.5084547E-03[-0.510E-03,-0.507E-03]  d Ewald  =-0.5084545E-03-0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2055: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003952    0.002211
  FORCE total and by dimension    0.038304    0.003883
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367749  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367720 eV

  maximum distance moved by ions :      0.13E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.4480: real time      0.5086
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135677.55 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6260: real time      0.6316
     LOOP+:  cpu time     34.1017: real time     34.4876


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      1.0149: real time      1.0196
     EDDAV:  cpu time      5.6136: real time      5.6586
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.2998: real time      1.3069
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      8.0845: real time      8.1430

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.2488157E-01  (-0.4883469E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6745667 magnetization      -0.0000412

  free energy =  -0.182334267669E+04  energy without entropy=  -0.182334267669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1597: real time      0.1630
    SETDIJ:  cpu time      1.0302: real time      1.0365
    EDDIAG:  cpu time      0.8335: real time      0.8404
  RMM-DIIS:  cpu time      3.2453: real time      3.2736
    ORTHCH:  cpu time      0.1375: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5551: real time      5.6018

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.1845261E-01  (-0.1846164E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6713519 magnetization       0.0002786

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5822
  0.5822

  free energy =  -0.182336112929E+04  energy without entropy=  -0.182336112929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1542: real time      0.1590
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6432: real time      0.6489
  RMM-DIIS:  cpu time      3.6387: real time      3.6696
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1460: real time      0.1469
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7363: real time      5.7847

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.6035568E-02  (-0.5890823E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691601 magnetization       0.0005151

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5436
  0.5436  0.5436

  free energy =  -0.182336716486E+04  energy without entropy=  -0.182336716486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0121: real time      1.0170
    EDDIAG:  cpu time      0.6364: real time      0.6419
  RMM-DIIS:  cpu time      2.9909: real time      3.0177
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1441: real time      0.1450
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.0706: real time      5.1110

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.4919434E-03  (-0.4714771E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698618 magnetization       0.0002992

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.7800  0.7800  0.5267

  free energy =  -0.182336765680E+04  energy without entropy=  -0.182336765680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0554: real time      1.0640
    EDDIAG:  cpu time      0.7241: real time      0.7377
  RMM-DIIS:  cpu time      2.5698: real time      2.5919
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.6336: real time      4.6802

 eigenvalue-minimisations  :  2494
 total energy-change (2. order) :-0.1148867E-03  (-0.1147561E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698618 magnetization       0.0002992

  free energy =  -0.182336777169E+04  energy without entropy=  -0.182336777169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1508: real time      0.1525
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7107: real time      1.7236
    FORCOR:  cpu time      1.1895: real time      1.1955
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777169 eV

  energy  without entropy=    -1823.36777169  energy(sigma->0) =    -1823.36777169
 
 d Force =-0.4937913E-07[-0.224E-06, 0.125E-06]  d Energy = 0.2297208E-04-0.230E-04
 d Force =-0.5013742E-03[-0.503E-03,-0.500E-03]  d Ewald  =-0.5013743E-03 0.124E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003858    0.002184
  FORCE total and by dimension    0.037830    0.003800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367772  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367743 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.987
    WAVPRE:  cpu time     12.6291: real time     13.0575
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135677.16 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6273: real time      0.6322
     LOOP+:  cpu time     46.7590: real time     47.4726


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1495
    SETDIJ:  cpu time      1.0169: real time      1.0219
     EDDAV:  cpu time      5.0880: real time      5.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1460
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.4023: real time      6.4605

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.8688182E-02  (-0.1635059E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6729416 magnetization       0.0001028

  free energy =  -0.182335896862E+04  energy without entropy=  -0.182335896862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1803: real time      0.1815
    SETDIJ:  cpu time      1.0131: real time      1.0183
    EDDIAG:  cpu time      0.7290: real time      0.7348
  RMM-DIIS:  cpu time      3.3275: real time      3.3560
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1479: real time      0.1488
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5388: real time      5.5816

 eigenvalue-minimisations  :  3403
 total energy-change (2. order) :-0.6751876E-02  (-0.6751280E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713441 magnetization       0.0003119

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.5856

  free energy =  -0.182336572050E+04  energy without entropy=  -0.182336572050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0121: real time      1.0173
    EDDIAG:  cpu time      0.6404: real time      0.6459
  RMM-DIIS:  cpu time      3.5853: real time      3.6162
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6700: real time      5.7147

 eigenvalue-minimisations  :  3620
 total energy-change (2. order) :-0.1869447E-02  (-0.1792040E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704278 magnetization       0.0001266

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5730
  0.5730  0.5730

  free energy =  -0.182336758994E+04  energy without entropy=  -0.182336758994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0199: real time      1.0250
    EDDIAG:  cpu time      0.6975: real time      0.7038
  RMM-DIIS:  cpu time      2.7114: real time      2.7343
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7125: real time      4.7491

 eigenvalue-minimisations  :  2621
 total energy-change (2. order) :-0.1626447E-03  (-0.1491606E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704278 magnetization       0.0001266

  free energy =  -0.182336775259E+04  energy without entropy=  -0.182336775259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1718: real time      0.1728
    FORLOC:  cpu time      0.0501: real time      0.0504
    FORNL :  cpu time      1.7226: real time      1.7365
    FORCOR:  cpu time      1.1886: real time      1.1947
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775259 eV

  energy  without entropy=    -1823.36775259  energy(sigma->0) =    -1823.36775259
 
 d Force = 0.5121447E-07[-0.958E-07, 0.198E-06]  d Energy =-0.1910163E-04 0.192E-04
 d Force =-0.4880363E-03[-0.489E-03,-0.487E-03]  d Ewald  =-0.4880367E-03 0.444E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003644    0.002156
  FORCE total and by dimension    0.037337    0.003601
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367753  see above
  kinetic energy EKIN   =         0.000028
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367724 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.4375: real time      0.5000
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135676.65 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6241: real time      0.6292
     LOOP+:  cpu time     27.8412: real time     28.1338


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1491
    SETDIJ:  cpu time      1.0160: real time      1.0211
     EDDAV:  cpu time      7.0895: real time      7.1496
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.4019: real time      8.4696

 eigenvalue-minimisations  :  4746
 total energy-change (2. order) : 0.6441986E-01  (-0.5160574E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6685459 magnetization       0.0042496

  free energy =  -0.182330317009E+04  energy without entropy=  -0.182330317009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1479
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.7738: real time      0.7801
  RMM-DIIS:  cpu time      3.3368: real time      3.3655
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5576: real time      5.6006

 eigenvalue-minimisations  :  3429
 total energy-change (2. order) :-0.5313210E-01  (-0.5313873E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690387 magnetization       0.0003451

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4919
  0.4919

  free energy =  -0.182335630219E+04  energy without entropy=  -0.182335630219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6417: real time      0.6473
  RMM-DIIS:  cpu time      3.5619: real time      3.5925
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6497: real time      5.6942

 eigenvalue-minimisations  :  3643
 total energy-change (2. order) :-0.9777854E-02  (-0.8923424E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688453 magnetization      -0.0007200

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5574
  0.5574  0.5574

  free energy =  -0.182336608004E+04  energy without entropy=  -0.182336608004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6421: real time      0.6478
  RMM-DIIS:  cpu time      2.9994: real time      3.0248
    ORTHCH:  cpu time      0.1546: real time      0.1557
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1068: real time      5.1461

 eigenvalue-minimisations  :  2994
 total energy-change (2. order) :-0.1511245E-02  (-0.1416731E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697236 magnetization      -0.0005856

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  0.6840  0.6840  0.4536

  free energy =  -0.182336759129E+04  energy without entropy=  -0.182336759129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1509
    SETDIJ:  cpu time      1.0119: real time      1.0168
    EDDIAG:  cpu time      0.6398: real time      0.6454
  RMM-DIIS:  cpu time      2.5598: real time      2.5815
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4994: real time      4.5341

 eigenvalue-minimisations  :  2463
 total energy-change (2. order) :-0.1709041E-03  (-0.1654033E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697236 magnetization      -0.0005856

  free energy =  -0.182336776219E+04  energy without entropy=  -0.182336776219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1415: real time      0.1425
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7045: real time      1.7189
    FORCOR:  cpu time      1.1914: real time      1.1975
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776219 eV

  energy  without entropy=    -1823.36776219  energy(sigma->0) =    -1823.36776219
 
 d Force = 0.1597446E-06[-0.569E-08, 0.325E-06]  d Energy = 0.9605639E-05-0.945E-05
 d Force =-0.4687373E-03[-0.470E-03,-0.467E-03]  d Ewald  =-0.4687372E-03-0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003556    0.002124
  FORCE total and by dimension    0.036782    0.003516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367762  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367734 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.4371: real time      0.4989
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135675.71 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6261: real time      0.6313
     LOOP+:  cpu time     34.6861: real time     35.0475


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1484
    SETDIJ:  cpu time      1.0134: real time      1.0190
     EDDAV:  cpu time      7.4392: real time      7.5013
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1481: real time      0.1489
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      8.7537: real time      8.8239

 eigenvalue-minimisations  :  4854
 total energy-change (2. order) : 0.2556976E+00  (-0.6609214E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6499009 magnetization       0.0200416

  free energy =  -0.182311189372E+04  energy without entropy=  -0.182311189372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1791: real time      0.1804
    SETDIJ:  cpu time      1.0122: real time      1.0173
    EDDIAG:  cpu time      0.6396: real time      0.7815
  RMM-DIIS:  cpu time      3.6824: real time      4.5403
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7992: real time      6.8073

 eigenvalue-minimisations  :  3411
 total energy-change (2. order) :-0.2073471E+00  (-0.2073804E+00)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6622670 magnetization       0.0048026

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4749
  0.4749

  free energy =  -0.182331924086E+04  energy without entropy=  -0.182331924086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1673: real time      0.1685
    SETDIJ:  cpu time      1.0278: real time      1.0335
    EDDIAG:  cpu time      0.6399: real time      0.6454
  RMM-DIIS:  cpu time      4.8627: real time      4.8981
    ORTHCH:  cpu time      0.1381: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.9843: real time      7.0341

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.4527602E-01  (-0.3849303E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6672530 magnetization      -0.0002433

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237  0.6237

  free energy =  -0.182336451688E+04  energy without entropy=  -0.182336451688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      1.0120: real time      1.0172
    EDDIAG:  cpu time      0.6384: real time      0.6440
  RMM-DIIS:  cpu time      3.0253: real time      3.0513
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1475: real time      0.1487
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.1110: real time      5.1511

 eigenvalue-minimisations  :  3073
 total energy-change (2. order) :-0.2737439E-02  (-0.2328309E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6693379 magnetization      -0.0007327

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6287
  0.7067  0.7067  0.4726

  free energy =  -0.182336725432E+04  energy without entropy=  -0.182336725432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1584: real time      0.1618
    SETDIJ:  cpu time      1.0121: real time      1.0171
    EDDIAG:  cpu time      0.6422: real time      0.6477
  RMM-DIIS:  cpu time      2.7836: real time      2.8103
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8831: real time      4.9257

 eigenvalue-minimisations  :  2723
 total energy-change (2. order) :-0.4574925E-03  (-0.4366056E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702352 magnetization      -0.0006658

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7296
  0.9344  0.9344  0.5248  0.5248

  free energy =  -0.182336771181E+04  energy without entropy=  -0.182336771181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1476
    SETDIJ:  cpu time      1.0087: real time      1.0262
    EDDIAG:  cpu time      0.6417: real time      0.6471
  RMM-DIIS:  cpu time      2.4033: real time      2.4234
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3376: real time      4.3830

 eigenvalue-minimisations  :  2254
 total energy-change (2. order) :-0.6610298E-04  (-0.5870156E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702352 magnetization      -0.0006658

  free energy =  -0.182336777792E+04  energy without entropy=  -0.182336777792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.504  56.092 968.244



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1414: real time      0.1422
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      1.7086: real time      1.7221
    FORCOR:  cpu time      1.1908: real time      1.1967
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777792 eV

  energy  without entropy=    -1823.36777792  energy(sigma->0) =    -1823.36777792
 
 d Force = 0.2261882E-06[ 0.476E-07, 0.405E-06]  d Energy = 0.1572306E-04-0.155E-04
 d Force =-0.4449852E-03[-0.446E-03,-0.444E-03]  d Ewald  =-0.4449851E-03-0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2086: real time      1.2155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003603    0.002076
  FORCE total and by dimension    0.035956    0.003569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367778  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.969
    WAVPRE:  cpu time      0.4366: real time      0.4931
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135674.82 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6254: real time      0.6305
     LOOP+:  cpu time     41.3450: real time     42.7086


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1483
    SETDIJ:  cpu time      1.0170: real time      1.0219
     EDDAV:  cpu time      5.5983: real time      5.6435
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1694: real time      0.1704
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.9347: real time      6.9875

 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.2980822E-01  (-0.3164661E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6736652 magnetization       0.0002956

  free energy =  -0.182333790359E+04  energy without entropy=  -0.182333790359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0135: real time      1.0185
    EDDIAG:  cpu time      0.6480: real time      0.6533
  RMM-DIIS:  cpu time      3.3070: real time      3.3349
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4012: real time      5.4427

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) :-0.2295997E-01  (-0.2296141E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708821 magnetization      -0.0006452

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353

  free energy =  -0.182336086356E+04  energy without entropy=  -0.182336086356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0133: real time      1.0181
    EDDIAG:  cpu time      0.6394: real time      0.6449
  RMM-DIIS:  cpu time      3.6241: real time      3.6558
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.1439: real time      0.1447
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      5.7101: real time      5.7553

 eigenvalue-minimisations  :  3756
 total energy-change (2. order) :-0.6154895E-02  (-0.5946000E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691100 magnetization      -0.0005569

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  0.8318  0.6834

  free energy =  -0.182336701846E+04  energy without entropy=  -0.182336701846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0249: real time      1.0323
    EDDIAG:  cpu time      0.6342: real time      0.6397
  RMM-DIIS:  cpu time      3.1266: real time      3.1579
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2165: real time      5.2639

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.6407593E-03  (-0.6170405E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708826 magnetization      -0.0003239

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9954
  1.6464  0.6698  0.6698

  free energy =  -0.182336765922E+04  energy without entropy=  -0.182336765922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6387: real time      0.6441
  RMM-DIIS:  cpu time      2.5970: real time      2.6189
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5337: real time      4.5683

 eigenvalue-minimisations  :  2542
 total energy-change (2. order) :-0.1146261E-03  (-0.1116804E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708826 magnetization      -0.0003239

  free energy =  -0.182336777385E+04  energy without entropy=  -0.182336777385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000  -0.000
  242       -0.000   0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1429
    FORLOC:  cpu time      0.0483: real time      0.0485
    FORNL :  cpu time      1.7129: real time      1.7261
    FORCOR:  cpu time      1.1915: real time      1.1976
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777385 eV

  energy  without entropy=    -1823.36777385  energy(sigma->0) =    -1823.36777385
 
 d Force = 0.2379170E-06[ 0.338E-07, 0.442E-06]  d Energy =-0.4070906E-05 0.431E-05
 d Force =-0.4186946E-03[-0.420E-03,-0.417E-03]  d Ewald  =-0.4186942E-03-0.393E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2090: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003587    0.002043
  FORCE total and by dimension    0.035384    0.003551
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367774  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367745 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.968
    WAVPRE:  cpu time      0.4357: real time      0.4984
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135674.33 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6805: real time      0.6858
     LOOP+:  cpu time     33.3666: real time     33.6963


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1476
    SETDIJ:  cpu time      1.0186: real time      1.0235
     EDDAV:  cpu time      6.2598: real time      6.3092
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      7.5752: real time      7.6321

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.2685831E-01  (-0.8383316E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6737037 magnetization       0.0003023

  free energy =  -0.182334080091E+04  energy without entropy=  -0.182334080091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1491
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6470: real time      0.6524
  RMM-DIIS:  cpu time      3.2364: real time      3.2639
    ORTHCH:  cpu time      0.1437: real time      0.1448
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3370: real time      5.3785

 eigenvalue-minimisations  :  3333
 total energy-change (2. order) :-0.2068948E-01  (-0.2070795E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709915 magnetization       0.0016853

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182

  free energy =  -0.182336149038E+04  energy without entropy=  -0.182336149038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1609
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6403: real time      0.6464
  RMM-DIIS:  cpu time      3.4570: real time      3.4868
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2038: real time      0.2056
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      5.6125: real time      5.6619

 eigenvalue-minimisations  :  3482
 total energy-change (2. order) :-0.5732569E-02  (-0.5353691E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6694679 magnetization       0.0008934

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181  0.7181

  free energy =  -0.182336722295E+04  energy without entropy=  -0.182336722295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1900: real time      0.1918
    SETDIJ:  cpu time      1.0299: real time      1.0350
    EDDIAG:  cpu time      0.6391: real time      0.6444
  RMM-DIIS:  cpu time      2.7359: real time      2.7602
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1464: real time      0.1475
    MIXING:  cpu time      0.0027: real time      0.0089
    --------------------------------------------
      LOOP:  cpu time      4.8821: real time      4.9269

 eigenvalue-minimisations  :  2735
 total energy-change (2. order) :-0.4754243E-03  (-0.4282641E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708067 magnetization       0.0004421

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9595
  1.5610  0.6588  0.6588

  free energy =  -0.182336769838E+04  energy without entropy=  -0.182336769838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1485
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6442: real time      0.6498
  RMM-DIIS:  cpu time      2.5180: real time      2.5392
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.4584: real time      4.4942

 eigenvalue-minimisations  :  2411
 total energy-change (2. order) :-0.8748988E-04  (-0.8581967E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708067 magnetization       0.0004421

  free energy =  -0.182336778587E+04  energy without entropy=  -0.182336778587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1413: real time      0.1422
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      1.7763: real time      1.7928
    FORCOR:  cpu time      1.1919: real time      1.1977
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778587 eV

  energy  without entropy=    -1823.36778587  energy(sigma->0) =    -1823.36778587
 
 d Force = 0.2436635E-06[ 0.728E-07, 0.415E-06]  d Energy = 0.1202241E-04-0.118E-04
 d Force =-0.3852343E-03[-0.387E-03,-0.384E-03]  d Ewald  =-0.3852343E-03 0.364E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2125: real time      1.2191


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003512    0.002019
  FORCE total and by dimension    0.034973    0.003450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367786  see above
  kinetic energy EKIN   =         0.000029
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367757 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.991
    WAVPRE:  cpu time      0.5233: real time      0.6231
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135673.77 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6476: real time      0.6526
     LOOP+:  cpu time     33.5235: real time     33.8992


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1475
    SETDIJ:  cpu time      1.0158: real time      1.0208
     EDDAV:  cpu time      5.2326: real time      5.2754
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1499: real time      0.1508
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      6.5517: real time      6.6019

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.1847122E-01  (-0.2972386E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6722817 magnetization       0.0004796

  free energy =  -0.182334922716E+04  energy without entropy=  -0.182334922716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0133: real time      1.0182
    EDDIAG:  cpu time      0.6443: real time      0.6498
  RMM-DIIS:  cpu time      3.1594: real time      3.1860
    ORTHCH:  cpu time      0.1420: real time      0.1432
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.2546: real time      5.2950

 eigenvalue-minimisations  :  3221
 total energy-change (2. order) :-0.1445477E-01  (-0.1445650E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706365 magnetization       0.0015261

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5670
  0.5670

  free energy =  -0.182336368192E+04  energy without entropy=  -0.182336368192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0121: real time      1.0173
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      3.2812: real time      3.3164
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3638: real time      5.4129

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.3671628E-02  (-0.3526090E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696063 magnetization       0.0008135

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5329
  0.5329  0.5329

  free energy =  -0.182336735355E+04  energy without entropy=  -0.182336735355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6348: real time      0.6403
  RMM-DIIS:  cpu time      2.6333: real time      2.6559
    ORTHCH:  cpu time      0.1373: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7130: real time      4.7495

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.3589252E-03  (-0.3371961E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701743 magnetization       0.0005728

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6977
  0.7805  0.7805  0.5320

  free energy =  -0.182336771248E+04  energy without entropy=  -0.182336771248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1737: real time      0.1750
    SETDIJ:  cpu time      1.0126: real time      1.0178
    EDDIAG:  cpu time      0.6383: real time      0.6438
  RMM-DIIS:  cpu time      2.4396: real time      2.4605
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4019: real time      4.4357

 eigenvalue-minimisations  :  2345
 total energy-change (2. order) :-0.7220209E-04  (-0.7110018E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701743 magnetization       0.0005728

  free energy =  -0.182336778468E+04  energy without entropy=  -0.182336778468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.8078: real time      1.8213
    FORCOR:  cpu time      1.1902: real time      1.1966
    FORHAR:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778468 eV

  energy  without entropy=    -1823.36778468  energy(sigma->0) =    -1823.36778468
 
 d Force = 0.2874113E-06[ 0.128E-06, 0.446E-06]  d Energy =-0.1188906E-05 0.148E-05
 d Force =-0.3470266E-03[-0.348E-03,-0.346E-03]  d Ewald  =-0.3470266E-03-0.146E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2115


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003497    0.001988
  FORCE total and by dimension    0.034436    0.003408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367755 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.976
    WAVPRE:  cpu time      0.4306: real time      0.4966
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135673.69 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6266: real time      0.6317
     LOOP+:  cpu time     31.8522: real time     32.2064


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1494
    SETDIJ:  cpu time      1.0174: real time      1.0225
     EDDAV:  cpu time      5.4252: real time      5.4675
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.1738: real time      0.1748
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      6.7713: real time      6.8213

 eigenvalue-minimisations  :  3126
 total energy-change (2. order) : 0.7678072E-02  (-0.1738055E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715302 magnetization       0.0002482

  free energy =  -0.182336003440E+04  energy without entropy=  -0.182336003440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1696: real time      0.1709
    SETDIJ:  cpu time      1.0121: real time      1.0173
    EDDIAG:  cpu time      0.6505: real time      0.6562
  RMM-DIIS:  cpu time      3.1585: real time      3.1857
    ORTHCH:  cpu time      0.1389: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2779: real time      5.3194

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) :-0.5995278E-02  (-0.5997039E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711742 magnetization       0.0005450

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5516
  0.5516

  free energy =  -0.182336602968E+04  energy without entropy=  -0.182336602968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1640: real time      0.1682
    SETDIJ:  cpu time      1.0337: real time      1.0390
    EDDIAG:  cpu time      0.6382: real time      0.6437
  RMM-DIIS:  cpu time      3.2529: real time      3.2807
    ORTHCH:  cpu time      0.1435: real time      0.1448
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3808: real time      5.4258

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1586677E-02  (-0.1494326E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708800 magnetization       0.0003185

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5830
  0.5830  0.5830

  free energy =  -0.182336761636E+04  energy without entropy=  -0.182336761636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6409: real time      0.6464
  RMM-DIIS:  cpu time      2.5116: real time      2.5333
    ORTHCH:  cpu time      0.1366: real time      0.1377
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4507: real time      4.4853

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) :-0.1436765E-03  (-0.1273804E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6708800 magnetization       0.0003185

  free energy =  -0.182336776004E+04  energy without entropy=  -0.182336776004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
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  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
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  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      1.7341: real time      1.7478
    FORCOR:  cpu time      1.1894: real time      1.1953
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776004 eV

  energy  without entropy=    -1823.36776004  energy(sigma->0) =    -1823.36776004
 
 d Force = 0.3112795E-06[ 0.135E-06, 0.488E-06]  d Energy =-0.2464278E-04 0.250E-04
 d Force =-0.3059805E-03[-0.307E-03,-0.304E-03]  d Ewald  =-0.3059807E-03 0.160E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2084: real time      1.2156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003256    0.001963
  FORCE total and by dimension    0.034007    0.003113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0007: real time      0.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367760  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367730 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.988
    WAVPRE:  cpu time      0.5228: real time      0.5821
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135674.10 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6478: real time      0.6529
     LOOP+:  cpu time     27.4898: real time     27.7655


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0150: real time      1.0201
     EDDAV:  cpu time      5.0486: real time      5.0906
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.3632: real time      6.4129

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1385427E-01  (-0.2396800E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6732890 magnetization      -0.0002253

  free energy =  -0.182335376209E+04  energy without entropy=  -0.182335376209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1496
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6464: real time      0.6520
  RMM-DIIS:  cpu time      3.5394: real time      3.6028
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6332: real time      5.7104

 eigenvalue-minimisations  :  3315
 total energy-change (2. order) :-0.1080669E-01  (-0.1081057E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712154 magnetization      -0.0000574

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  0.5319

  free energy =  -0.182336456877E+04  energy without entropy=  -0.182336456877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0128: real time      1.0176
    EDDIAG:  cpu time      0.6404: real time      0.6457
  RMM-DIIS:  cpu time      3.5745: real time      3.6102
    ORTHCH:  cpu time      0.1391: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6623: real time      5.7114

 eigenvalue-minimisations  :  3628
 total energy-change (2. order) :-0.2938572E-02  (-0.2852687E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6697508 magnetization       0.0000665

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5289
  0.5289  0.5289

  free energy =  -0.182336750735E+04  energy without entropy=  -0.182336750735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1481
    SETDIJ:  cpu time      1.0134: real time      1.0185
    EDDIAG:  cpu time      0.6352: real time      0.6409
  RMM-DIIS:  cpu time      2.8690: real time      2.8933
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1455: real time      0.1464
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.9510: real time      4.9892

 eigenvalue-minimisations  :  2842
 total energy-change (2. order) :-0.2331798E-03  (-0.2181524E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703610 magnetization       0.0000600

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.7203  0.7203  0.4972

  free energy =  -0.182336774053E+04  energy without entropy=  -0.182336774053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1724: real time      0.1739
    SETDIJ:  cpu time      1.0128: real time      1.0178
    EDDIAG:  cpu time      0.6404: real time      0.6458
  RMM-DIIS:  cpu time      3.4558: real time      3.4837
    ORTHCH:  cpu time      0.1457: real time      0.1468
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.4288: real time      5.4697

 eigenvalue-minimisations  :  2301
 total energy-change (2. order) :-0.4947896E-04  (-0.4873700E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703610 magnetization       0.0000600

  free energy =  -0.182336779000E+04  energy without entropy=  -0.182336779000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1517: real time      0.1527
    FORLOC:  cpu time      0.0513: real time      0.0535
    FORNL :  cpu time      1.7924: real time      1.8069
    FORCOR:  cpu time      1.1916: real time      1.1978
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779000 eV

  energy  without entropy=    -1823.36779000  energy(sigma->0) =    -1823.36779000
 
 d Force = 0.2854098E-06[ 0.820E-07, 0.489E-06]  d Energy = 0.2996871E-04-0.297E-04
 d Force =-0.2622190E-03[-0.264E-03,-0.261E-03]  d Ewald  =-0.2622186E-03-0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2056: real time      1.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003309    0.001942
  FORCE total and by dimension    0.033645    0.003148
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367790  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.989
    WAVPRE:  cpu time      0.4330: real time      0.4980
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135674.27 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6328: real time      0.6382
     LOOP+:  cpu time     33.6117: real time     34.3538


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1516
    SETDIJ:  cpu time      1.0126: real time      1.0177
     EDDAV:  cpu time      6.4848: real time      6.5436
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1447: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.7931: real time      7.8626

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.3545071E-01  (-0.2135949E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6682290 magnetization       0.0044447

  free energy =  -0.182333228981E+04  energy without entropy=  -0.182333228981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1553
    SETDIJ:  cpu time      1.0137: real time      1.0187
    EDDIAG:  cpu time      0.6496: real time      0.6550
  RMM-DIIS:  cpu time      3.2404: real time      3.2720
    ORTHCH:  cpu time      0.1361: real time      0.1373
       DOS:  cpu time      0.0006: real time      0.0145
    CHARGE:  cpu time      0.1445: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3416: real time      5.4012

 eigenvalue-minimisations  :  3303
 total energy-change (2. order) :-0.2873431E-01  (-0.2873785E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6697170 magnetization       0.0016310

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5099
  0.5099

  free energy =  -0.182336102412E+04  energy without entropy=  -0.182336102412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1647: real time      0.1702
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.6395: real time      0.6450
  RMM-DIIS:  cpu time      3.4712: real time      3.5021
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5745: real time      5.6237

 eigenvalue-minimisations  :  3574
 total energy-change (2. order) :-0.6043493E-02  (-0.5518189E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699516 magnetization       0.0002732

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5727
  0.5727  0.5727

  free energy =  -0.182336706762E+04  energy without entropy=  -0.182336706762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.0117: real time      1.0169
    EDDIAG:  cpu time      0.6393: real time      0.6447
  RMM-DIIS:  cpu time      2.8599: real time      2.8844
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1465: real time      0.1477
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.9453: real time      4.9839

 eigenvalue-minimisations  :  2831
 total energy-change (2. order) :-0.6059170E-03  (-0.5404398E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707086 magnetization       0.0000555

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.7371  0.7371  0.4901

  free energy =  -0.182336767353E+04  energy without entropy=  -0.182336767353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0120: real time      1.0173
    EDDIAG:  cpu time      0.6629: real time      0.6683
  RMM-DIIS:  cpu time      2.4323: real time      2.4537
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3907: real time      4.4250

 eigenvalue-minimisations  :  2297
 total energy-change (2. order) :-0.1033182E-03  (-0.9866446E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707086 magnetization       0.0000555

  free energy =  -0.182336777685E+04  energy without entropy=  -0.182336777685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1426: real time      0.1436
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7118: real time      1.7254
    FORCOR:  cpu time      1.1905: real time      1.1963
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777685 eV

  energy  without entropy=    -1823.36777685  energy(sigma->0) =    -1823.36777685
 
 d Force = 0.2163308E-06[ 0.198E-08, 0.431E-06]  d Energy =-0.1315368E-04 0.134E-04
 d Force =-0.2146046E-03[-0.216E-03,-0.213E-03]  d Ewald  =-0.2146047E-03 0.800E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2049: real time      1.2119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003356    0.001924
  FORCE total and by dimension    0.033327    0.003159
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367777  see above
  kinetic energy EKIN   =         0.000030
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.16E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.992
    WAVPRE:  cpu time      0.4454: real time      0.5300
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135674.98 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6258: real time      0.6309
     LOOP+:  cpu time     33.5299: real time     33.9193


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1474
    SETDIJ:  cpu time      1.0149: real time      1.0200
     EDDAV:  cpu time      5.2589: real time      5.3051
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1910: real time      0.1956
    MIXING:  cpu time      0.0102: real time      0.0103
    --------------------------------------------
      LOOP:  cpu time      6.6223: real time      6.6799

 eigenvalue-minimisations  :  3186
 total energy-change (2. order) : 0.1155191E-01  (-0.1837483E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6719655 magnetization       0.0002316

  free energy =  -0.182335612162E+04  energy without entropy=  -0.182335612162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1526: real time      0.1539
    SETDIJ:  cpu time      1.0130: real time      1.0182
    EDDIAG:  cpu time      0.6491: real time      0.6548
  RMM-DIIS:  cpu time      3.2225: real time      3.2500
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1483: real time      0.1494
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3267: real time      5.3685

 eigenvalue-minimisations  :  3309
 total energy-change (2. order) :-0.8845613E-02  (-0.8846406E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709171 magnetization       0.0001729

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5809
  0.5809

  free energy =  -0.182336496724E+04  energy without entropy=  -0.182336496724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1498
    SETDIJ:  cpu time      1.0135: real time      1.0184
    EDDIAG:  cpu time      0.6495: real time      0.6551
  RMM-DIIS:  cpu time      3.5327: real time      3.5640
    ORTHCH:  cpu time      0.1838: real time      0.1850
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1444: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6763: real time      5.7215

 eigenvalue-minimisations  :  3598
 total energy-change (2. order) :-0.2557433E-02  (-0.2464466E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701337 magnetization       0.0000752

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5767
  0.5767  0.5767

  free energy =  -0.182336752467E+04  energy without entropy=  -0.182336752467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1678: real time      0.1692
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6467: real time      0.6522
  RMM-DIIS:  cpu time      2.7423: real time      2.7657
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1473: real time      0.1482
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8566: real time      4.8941

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.2150602E-03  (-0.2002380E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707507 magnetization       0.0000706

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  0.8772  0.8772  0.5690

  free energy =  -0.182336773973E+04  energy without entropy=  -0.182336773973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1508
    SETDIJ:  cpu time      1.0120: real time      1.0172
    EDDIAG:  cpu time      0.6520: real time      0.6575
  RMM-DIIS:  cpu time      2.4313: real time      2.4521
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3828: real time      4.4168

 eigenvalue-minimisations  :  2265
 total energy-change (2. order) :-0.5105749E-04  (-0.5037967E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707507 magnetization       0.0000706

  free energy =  -0.182336779079E+04  energy without entropy=  -0.182336779079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1431
    FORLOC:  cpu time      0.0507: real time      0.0509
    FORNL :  cpu time      1.7052: real time      1.7191
    FORCOR:  cpu time      1.1928: real time      1.1989
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779079 eV

  energy  without entropy=    -1823.36779079  energy(sigma->0) =    -1823.36779079
 
 d Force = 0.1677821E-06[-0.149E-07, 0.350E-06]  d Energy = 0.1393502E-04-0.138E-04
 d Force =-0.1650164E-03[-0.167E-03,-0.164E-03]  d Ewald  =-0.1650167E-03 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2060: real time      1.2127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003301    0.001904
  FORCE total and by dimension    0.032977    0.003121
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.979
    WAVPRE:  cpu time     12.5986: real time     13.0792
    FEWALD:  cpu time      0.0067: real time      0.0068

 real space projection operators:
  total allocation   :     135676.07 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6277: real time      0.6327
     LOOP+:  cpu time     44.5029: real time     45.2412


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1488
    SETDIJ:  cpu time      1.0172: real time      1.0223
     EDDAV:  cpu time      7.3913: real time      7.4506
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1486: real time      0.1496
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      8.7102: real time      8.7774

 eigenvalue-minimisations  :  4812
 total energy-change (2. order) : 0.7032758E-01  (-0.4489392E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6649083 magnetization       0.0070905

  free energy =  -0.182329741215E+04  energy without entropy=  -0.182329741215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0134: real time      1.0183
    EDDIAG:  cpu time      0.6504: real time      0.6558
  RMM-DIIS:  cpu time      3.2530: real time      3.2806
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3500: real time      5.3911

 eigenvalue-minimisations  :  3346
 total energy-change (2. order) :-0.5842684E-01  (-0.5843049E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6685794 magnetization       0.0021274

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5001
  0.5001

  free energy =  -0.182335583899E+04  energy without entropy=  -0.182335583899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0128: real time      1.0177
    EDDIAG:  cpu time      0.6386: real time      0.6440
  RMM-DIIS:  cpu time      3.5145: real time      3.5452
    ORTHCH:  cpu time      0.1374: real time      0.1385
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5986: real time      5.6429

 eigenvalue-minimisations  :  3577
 total energy-change (2. order) :-0.1026393E-01  (-0.9339961E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699533 magnetization       0.0002429

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5855
  0.5855  0.5855

  free energy =  -0.182336610292E+04  energy without entropy=  -0.182336610292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.7231: real time      0.7300
  RMM-DIIS:  cpu time      2.9462: real time      2.9716
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1465
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1168: real time      5.1574

 eigenvalue-minimisations  :  2987
 total energy-change (2. order) :-0.1456085E-02  (-0.1346722E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706964 magnetization      -0.0000386

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.7212  0.7212  0.4697

  free energy =  -0.182336755901E+04  energy without entropy=  -0.182336755901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1506: real time      0.1521
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6347: real time      0.6779
  RMM-DIIS:  cpu time      2.7135: real time      2.7363
    ORTHCH:  cpu time      0.1360: real time      0.1370
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.6495: real time      4.7230

 eigenvalue-minimisations  :  2492
 total energy-change (2. order) :-0.1964026E-03  (-0.1878238E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706964 magnetization      -0.0000386

  free energy =  -0.182336775541E+04  energy without entropy=  -0.182336775541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1430: real time      0.1440
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7049: real time      1.7179
    FORCOR:  cpu time      1.1898: real time      1.1958
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775541 eV

  energy  without entropy=    -1823.36775541  energy(sigma->0) =    -1823.36775541
 
 d Force = 0.1157117E-06[-0.975E-07, 0.329E-06]  d Energy =-0.3537777E-04 0.355E-04
 d Force =-0.1137541E-03[-0.115E-03,-0.112E-03]  d Ewald  =-0.1137537E-03-0.386E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2064: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003362    0.001901
  FORCE total and by dimension    0.032924    0.003169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367755  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367725 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.994
    WAVPRE:  cpu time      0.5368: real time      0.6031
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135676.56 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      1.1463: real time      1.1534
     LOOP+:  cpu time     35.5173: real time     35.8957


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2240: real time      0.2259
    SETDIJ:  cpu time      1.0793: real time      1.0853
     EDDAV:  cpu time      5.2002: real time      5.2440
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.6528: real time      6.7052

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.3146440E-02  (-0.1201210E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6721070 magnetization      -0.0006799

  free energy =  -0.182336441257E+04  energy without entropy=  -0.182336441257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1763: real time      0.1777
    SETDIJ:  cpu time      1.0109: real time      1.0158
    EDDIAG:  cpu time      0.6459: real time      0.6515
  RMM-DIIS:  cpu time      3.1507: real time      3.1775
    ORTHCH:  cpu time      0.1517: real time      0.1529
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      0.1762: real time      0.1786
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      5.3233: real time      5.3655

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.2499455E-02  (-0.2495114E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6711026 magnetization      -0.0007110

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6710
  0.6710

  free energy =  -0.182336691202E+04  energy without entropy=  -0.182336691202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1759: real time      0.1773
    SETDIJ:  cpu time      1.0117: real time      1.0166
    EDDIAG:  cpu time      0.6414: real time      0.6468
  RMM-DIIS:  cpu time      3.4146: real time      3.4497
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1437: real time      0.1447
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5284: real time      5.5773

 eigenvalue-minimisations  :  3421
 total energy-change (2. order) :-0.8094953E-03  (-0.7905532E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705102 magnetization      -0.0003119

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  0.9048  0.6584

  free energy =  -0.182336772152E+04  energy without entropy=  -0.182336772152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1446: real time      0.1461
    SETDIJ:  cpu time      1.0129: real time      1.0178
    EDDIAG:  cpu time      0.6395: real time      0.6450
  RMM-DIIS:  cpu time      2.4128: real time      2.4332
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3478: real time      4.3812

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) :-0.6225604E-04  (-0.6016088E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705102 magnetization      -0.0003119

  free energy =  -0.182336778377E+04  energy without entropy=  -0.182336778377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1427
    FORLOC:  cpu time      0.0491: real time      0.0492
    FORNL :  cpu time      1.7081: real time      1.7212
    FORCOR:  cpu time      1.1888: real time      1.1952
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778377 eV

  energy  without entropy=    -1823.36778377  energy(sigma->0) =    -1823.36778377
 
 d Force = 0.1006790E-06[-0.554E-07, 0.257E-06]  d Energy = 0.2836392E-04-0.283E-04
 d Force =-0.6047001E-04[-0.619E-04,-0.590E-04]  d Ewald  =-0.6047024E-04 0.233E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2083: real time      1.2148


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003414    0.001883
  FORCE total and by dimension    0.032615    0.003183
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0006: real time      0.0006

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367784  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.976
    WAVPRE:  cpu time      0.4355: real time      0.4980
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135676.87 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6256: real time      0.6306
     LOOP+:  cpu time     27.3255: real time     27.6382


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1490
    SETDIJ:  cpu time      1.0144: real time      1.0195
     EDDAV:  cpu time      6.0682: real time      6.1156
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      7.3817: real time      7.4368

 eigenvalue-minimisations  :  3786
 total energy-change (2. order) : 0.2695511E-01  (-0.1404884E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706582 magnetization      -0.0034592

  free energy =  -0.182334076640E+04  energy without entropy=  -0.182334076640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0127: real time      1.0177
    EDDIAG:  cpu time      0.6450: real time      0.6504
  RMM-DIIS:  cpu time      3.2492: real time      3.2764
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1491: real time      0.1500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3431: real time      5.3839

 eigenvalue-minimisations  :  3339
 total energy-change (2. order) :-0.2195640E-01  (-0.2196484E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706190 magnetization      -0.0012351

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5633
  0.5633

  free energy =  -0.182336272280E+04  energy without entropy=  -0.182336272280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0135: real time      1.0183
    EDDIAG:  cpu time      0.7278: real time      0.7363
  RMM-DIIS:  cpu time      3.5029: real time      3.5343
    ORTHCH:  cpu time      0.2042: real time      0.2059
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.1470: real time      0.1480
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      5.7507: real time      5.7992

 eigenvalue-minimisations  :  3483
 total energy-change (2. order) :-0.4427990E-02  (-0.4070172E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6706328 magnetization      -0.0000651

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222  0.6222

  free energy =  -0.182336715079E+04  energy without entropy=  -0.182336715079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1475
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6357: real time      0.6412
  RMM-DIIS:  cpu time      2.7430: real time      2.7660
    ORTHCH:  cpu time      0.1373: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1467: real time      0.1477
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8256: real time      4.8622

 eigenvalue-minimisations  :  2711
 total energy-change (2. order) :-0.5448534E-03  (-0.4908226E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709821 magnetization      -0.0000218

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  0.8912  0.8912  0.5636

  free energy =  -0.182336769565E+04  energy without entropy=  -0.182336769565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1508
    SETDIJ:  cpu time      1.0130: real time      1.0179
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      2.3974: real time      2.4176
    ORTHCH:  cpu time      0.1372: real time      0.1383
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.3328: real time      4.3659

 eigenvalue-minimisations  :  2252
 total energy-change (2. order) :-0.8655561E-04  (-0.8248959E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709821 magnetization      -0.0000218

  free energy =  -0.182336778220E+04  energy without entropy=  -0.182336778220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1412: real time      0.1421
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7841: real time      1.7985
    FORCOR:  cpu time      1.1902: real time      1.1963
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778220 eV

  energy  without entropy=    -1823.36778220  energy(sigma->0) =    -1823.36778220
 
 d Force = 0.3939397E-07[-0.214E-06, 0.293E-06]  d Energy =-0.1570734E-05 0.161E-05
 d Force =-0.7438568E-05[-0.889E-05,-0.599E-05]  d Ewald  =-0.7438655E-05 0.873E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2106: real time      1.2172


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003473    0.001902
  FORCE total and by dimension    0.032939    0.003266
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.008
    WAVPRE:  cpu time      0.4370: real time      0.5012
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135677.46 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6298: real time      0.6349
     LOOP+:  cpu time     33.1907: real time     33.5227


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1490
    SETDIJ:  cpu time      1.0159: real time      1.0209
     EDDAV:  cpu time      6.7766: real time      6.8312
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1471: real time      0.1479
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.0906: real time      8.1527

 eigenvalue-minimisations  :  4530
 total energy-change (2. order) : 0.4293338E-01  (-0.1693324E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6671889 magnetization      -0.0047476

  free energy =  -0.182332476227E+04  energy without entropy=  -0.182332476227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1719: real time      0.1733
    SETDIJ:  cpu time      1.0136: real time      1.0185
    EDDIAG:  cpu time      0.6551: real time      0.6605
  RMM-DIIS:  cpu time      3.3103: real time      3.3383
    ORTHCH:  cpu time      0.1391: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4389: real time      5.4806

 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.3541287E-01  (-0.3541224E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689925 magnetization      -0.0016579

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4946
  0.4946

  free energy =  -0.182336017514E+04  energy without entropy=  -0.182336017514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0183: real time      1.0240
    EDDIAG:  cpu time      0.6390: real time      0.6446
  RMM-DIIS:  cpu time      3.5500: real time      3.5803
    ORTHCH:  cpu time      0.1377: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1449: real time      0.1458
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6411: real time      5.6858

 eigenvalue-minimisations  :  3621
 total energy-change (2. order) :-0.6409875E-02  (-0.5981435E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6692926 magnetization      -0.0002840

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5298
  0.5298  0.5298

  free energy =  -0.182336658502E+04  energy without entropy=  -0.182336658502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6438: real time      0.6492
  RMM-DIIS:  cpu time      3.0119: real time      3.0372
    ORTHCH:  cpu time      0.1442: real time      0.1454
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.1095: real time      5.1486

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.1051332E-02  (-0.9998807E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700648 magnetization      -0.0001016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5779
  0.6501  0.6501  0.4333

  free energy =  -0.182336763635E+04  energy without entropy=  -0.182336763635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1472
    SETDIJ:  cpu time      1.0134: real time      1.0184
    EDDIAG:  cpu time      0.6421: real time      0.6476
  RMM-DIIS:  cpu time      2.6710: real time      2.6929
    ORTHCH:  cpu time      0.1366: real time      0.1376
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6099: real time      4.6445

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.1311996E-03  (-0.1274328E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700648 magnetization      -0.0001016

  free energy =  -0.182336776755E+04  energy without entropy=  -0.182336776755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.001
 
    CHARGE:  cpu time      0.1422: real time      0.1432
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7097: real time      1.7237
    FORCOR:  cpu time      1.1905: real time      1.1965
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776755 eV

  energy  without entropy=    -1823.36776755  energy(sigma->0) =    -1823.36776755
 
 d Force = 0.5636343E-08[-0.142E-06, 0.153E-06]  d Energy =-0.1465335E-04 0.147E-04
 d Force = 0.4535267E-04[ 0.440E-04, 0.468E-04]  d Ewald  = 0.4535248E-04 0.189E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003584    0.001898
  FORCE total and by dimension    0.032878    0.003448
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367768  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367737 eV

  maximum distance moved by ions :      0.14E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.975
    WAVPRE:  cpu time      0.4337: real time      0.5005
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135677.89 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6258: real time      0.6308
     LOOP+:  cpu time     34.3724: real time     34.7042


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1497
    SETDIJ:  cpu time      1.0147: real time      1.0197
     EDDAV:  cpu time      6.2240: real time      6.2767
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1432: real time      0.1441
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.5346: real time      7.5946

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.4564559E-01  (-0.4349037E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709027 magnetization      -0.0002247

  free energy =  -0.182332199076E+04  energy without entropy=  -0.182332199076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0154: real time      1.0203
    EDDIAG:  cpu time      0.6449: real time      0.6504
  RMM-DIIS:  cpu time      3.3514: real time      3.3819
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.4472: real time      5.4915

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.3666653E-01  (-0.3666504E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696385 magnetization      -0.0005336

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5194
  0.5194

  free energy =  -0.182335865729E+04  energy without entropy=  -0.182335865729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1499
    SETDIJ:  cpu time      1.0131: real time      1.0180
    EDDIAG:  cpu time      0.6350: real time      0.6406
  RMM-DIIS:  cpu time      3.4222: real time      3.4512
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1436: real time      0.1445
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5039: real time      5.5465

 eigenvalue-minimisations  :  3516
 total energy-change (2. order) :-0.8036772E-02  (-0.7699955E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6688439 magnetization      -0.0006305

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5483
  0.5483  0.5483

  free energy =  -0.182336669406E+04  energy without entropy=  -0.182336669406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1485
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6325: real time      0.6380
  RMM-DIIS:  cpu time      3.0834: real time      3.1091
    ORTHCH:  cpu time      0.1521: real time      0.1532
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.1707: real time      0.1717
    MIXING:  cpu time      0.0089: real time      0.0089
    --------------------------------------------
      LOOP:  cpu time      5.2149: real time      5.2545

 eigenvalue-minimisations  :  2982
 total energy-change (2. order) :-0.9475440E-03  (-0.9205182E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696833 magnetization      -0.0004148

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.7277  0.7277  0.4966

  free energy =  -0.182336764161E+04  energy without entropy=  -0.182336764161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1530: real time      0.1544
    SETDIJ:  cpu time      1.0313: real time      1.0362
    EDDIAG:  cpu time      0.6447: real time      0.6503
  RMM-DIIS:  cpu time      2.5842: real time      2.6061
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5510: real time      4.5857

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.1402252E-03  (-0.1398303E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6696833 magnetization      -0.0004148

  free energy =  -0.182336778183E+04  energy without entropy=  -0.182336778183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000  -0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0486: real time      0.0487
    FORNL :  cpu time      1.7116: real time      1.7245
    FORCOR:  cpu time      1.1910: real time      1.1970
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778183 eV

  energy  without entropy=    -1823.36778183  energy(sigma->0) =    -1823.36778183
 
 d Force = 0.5638034E-07[-0.114E-06, 0.227E-06]  d Energy = 0.1428230E-04-0.142E-04
 d Force = 0.9784499E-04[ 0.965E-04, 0.992E-04]  d Ewald  = 0.9784489E-04 0.109E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2065: real time      1.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003613    0.001901
  FORCE total and by dimension    0.032930    0.003600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.4343: real time      0.5146
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135678.42 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6274: real time      0.6324
     LOOP+:  cpu time     33.7281: real time     34.1015


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0171: real time      1.0222
     EDDAV:  cpu time      5.5817: real time      5.6636
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.8976: real time      6.9870

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) : 0.1353224E-01  (-0.4672794E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6723089 magnetization       0.0019585

  free energy =  -0.182335410936E+04  energy without entropy=  -0.182335410936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1808: real time      0.1820
    SETDIJ:  cpu time      1.0139: real time      1.0189
    EDDIAG:  cpu time      0.6497: real time      0.6552
  RMM-DIIS:  cpu time      3.2119: real time      3.2388
    ORTHCH:  cpu time      0.1411: real time      0.1421
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1493: real time      0.1509
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3502: real time      5.3916

 eigenvalue-minimisations  :  3286
 total energy-change (2. order) :-0.1047217E-01  (-0.1047009E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713668 magnetization       0.0010186

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107

  free energy =  -0.182336458153E+04  energy without entropy=  -0.182336458153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1472
    SETDIJ:  cpu time      1.0133: real time      1.0184
    EDDIAG:  cpu time      0.6357: real time      0.6419
  RMM-DIIS:  cpu time      3.4971: real time      3.5288
    ORTHCH:  cpu time      0.1370: real time      0.1385
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5781: real time      5.6249

 eigenvalue-minimisations  :  3538
 total energy-change (2. order) :-0.2877001E-02  (-0.2749496E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6704764 magnetization       0.0003474

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5707
  0.5707  0.5707

  free energy =  -0.182336745853E+04  energy without entropy=  -0.182336745853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0129: real time      1.0181
    EDDIAG:  cpu time      0.7730: real time      0.7790
  RMM-DIIS:  cpu time      2.7066: real time      2.7299
    ORTHCH:  cpu time      0.1371: real time      0.1384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1442: real time      0.1450
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.9245: real time      4.9622

 eigenvalue-minimisations  :  2619
 total energy-change (2. order) :-0.2634931E-03  (-0.2392974E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709488 magnetization       0.0001963

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  0.8401  0.8401  0.5577

  free energy =  -0.182336772202E+04  energy without entropy=  -0.182336772202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1898
    SETDIJ:  cpu time      1.0131: real time      1.0178
    EDDIAG:  cpu time      0.6370: real time      0.6424
  RMM-DIIS:  cpu time      2.3991: real time      2.4193
    ORTHCH:  cpu time      0.1370: real time      0.1379
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.3355: real time      4.4086

 eigenvalue-minimisations  :  2246
 total energy-change (2. order) :-0.6470667E-04  (-0.6303385E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709488 magnetization       0.0001963

  free energy =  -0.182336778673E+04  energy without entropy=  -0.182336778673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1426
    FORLOC:  cpu time      0.0493: real time      0.0494
    FORNL :  cpu time      1.7074: real time      1.7211
    FORCOR:  cpu time      1.1914: real time      1.1971
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778673 eV

  energy  without entropy=    -1823.36778673  energy(sigma->0) =    -1823.36778673
 
 d Force = 0.7710175E-08[-0.242E-06, 0.258E-06]  d Energy = 0.4897709E-05-0.489E-05
 d Force = 0.1483051E-03[ 0.147E-03, 0.150E-03]  d Ewald  = 0.1483053E-03-0.146E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2089: real time      1.2153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003707    0.001932
  FORCE total and by dimension    0.033464    0.003699
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367787  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.007
    WAVPRE:  cpu time      0.4618: real time      0.5446
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135678.62 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6362: real time      0.6412
     LOOP+:  cpu time     32.6018: real time     33.0100


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1494
    SETDIJ:  cpu time      1.0163: real time      1.0209
     EDDAV:  cpu time      6.3887: real time      6.4443
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1459: real time      0.1467
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      7.7033: real time      7.7660

 eigenvalue-minimisations  :  4146
 total energy-change (2. order) : 0.3229769E-01  (-0.5472637E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6720521 magnetization       0.0025810

  free energy =  -0.182333542433E+04  energy without entropy=  -0.182333542433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0143: real time      1.0190
    EDDIAG:  cpu time      0.6525: real time      0.6579
  RMM-DIIS:  cpu time      3.2294: real time      3.2574
    ORTHCH:  cpu time      0.1379: real time      0.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1485: real time      0.1496
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3335: real time      5.3751

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) :-0.2578351E-01  (-0.2578737E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702802 magnetization       0.0007267

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5240
  0.5240

  free energy =  -0.182336120784E+04  energy without entropy=  -0.182336120784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      1.6223: real time      1.6316
    EDDIAG:  cpu time      0.7251: real time      0.7332
  RMM-DIIS:  cpu time      3.5869: real time      3.6255
    ORTHCH:  cpu time      0.1365: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1434: real time      0.1442
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.3647: real time      6.4238

 eigenvalue-minimisations  :  3587
 total energy-change (2. order) :-0.5759343E-02  (-0.5469117E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6692541 magnetization      -0.0001274

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5396
  0.5396  0.5396

  free energy =  -0.182336696718E+04  energy without entropy=  -0.182336696718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6520: real time      0.6575
  RMM-DIIS:  cpu time      2.8857: real time      2.9111
    ORTHCH:  cpu time      0.1436: real time      0.1448
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9908: real time      5.0295

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) :-0.7018380E-03  (-0.6685805E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699436 magnetization      -0.0001386

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6304
  0.7099  0.7099  0.4714

  free energy =  -0.182336766902E+04  energy without entropy=  -0.182336766902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0123: real time      1.0169
    EDDIAG:  cpu time      0.6398: real time      0.6453
  RMM-DIIS:  cpu time      2.5309: real time      2.5522
    ORTHCH:  cpu time      0.1537: real time      0.1591
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.4842: real time      4.5222

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) :-0.1054036E-03  (-0.1035203E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699436 magnetization      -0.0001386

  free energy =  -0.182336777442E+04  energy without entropy=  -0.182336777442E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1411: real time      0.1420
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      1.7100: real time      1.7233
    FORCOR:  cpu time      1.1911: real time      1.1968
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777442 eV

  energy  without entropy=    -1823.36777442  energy(sigma->0) =    -1823.36777442
 
 d Force =-0.1571594E-07[-0.185E-06, 0.153E-06]  d Energy =-0.1230390E-04 0.123E-04
 d Force = 0.1983761E-03[ 0.197E-03, 0.200E-03]  d Ewald  = 0.1983762E-03-0.131E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2079: real time      1.2140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.003995    0.001950
  FORCE total and by dimension    0.033782    0.003990
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367774  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.993
    WAVPRE:  cpu time      0.4356: real time      0.5024
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135678.81 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6257: real time      0.6307
     LOOP+:  cpu time     34.3516: real time     34.7330


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1493
    SETDIJ:  cpu time      1.0162: real time      1.0210
     EDDAV:  cpu time      5.1724: real time      5.2145
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1451: real time      0.1461
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.4856: real time      6.5352

 eigenvalue-minimisations  :  3186
 total energy-change (2. order) : 0.1361434E-01  (-0.2460122E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707746 magnetization      -0.0008868

  free energy =  -0.182335405468E+04  energy without entropy=  -0.182335405468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1833: real time      0.1847
    SETDIJ:  cpu time      1.0128: real time      1.0174
    EDDIAG:  cpu time      0.6517: real time      0.6571
  RMM-DIIS:  cpu time      3.3278: real time      3.3583
    ORTHCH:  cpu time      0.1393: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1825: real time      0.1835
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      5.5030: real time      5.5472

 eigenvalue-minimisations  :  3318
 total energy-change (2. order) :-0.1045438E-01  (-0.1045597E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705097 magnetization      -0.0002544

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5485
  0.5485

  free energy =  -0.182336450906E+04  energy without entropy=  -0.182336450906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0138: real time      1.0186
    EDDIAG:  cpu time      0.6380: real time      0.6434
  RMM-DIIS:  cpu time      3.5109: real time      3.5420
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5957: real time      5.6400

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.3024303E-02  (-0.2909272E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701568 magnetization      -0.0000451

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5369
  0.5369  0.5369

  free energy =  -0.182336753336E+04  energy without entropy=  -0.182336753336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1606
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6400: real time      0.6453
  RMM-DIIS:  cpu time      2.6753: real time      2.6986
    ORTHCH:  cpu time      0.1370: real time      0.1381
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7682: real time      4.8086

 eigenvalue-minimisations  :  2626
 total energy-change (2. order) :-0.2071145E-03  (-0.1900961E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707259 magnetization      -0.0000019

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7989  0.7989  0.5324

  free energy =  -0.182336774047E+04  energy without entropy=  -0.182336774047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1490
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6976: real time      0.7064
  RMM-DIIS:  cpu time      2.3161: real time      2.3648
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.3125: real time      4.3770

 eigenvalue-minimisations  :  2177
 total energy-change (2. order) :-0.5038379E-04  (-0.4957757E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707259 magnetization      -0.0000019

  free energy =  -0.182336779086E+04  energy without entropy=  -0.182336779086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1424: real time      0.1434
    FORLOC:  cpu time      0.0502: real time      0.0503
    FORNL :  cpu time      1.7913: real time      1.8181
    FORCOR:  cpu time      1.1894: real time      1.1957
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779086 eV

  energy  without entropy=    -1823.36779086  energy(sigma->0) =    -1823.36779086
 
 d Force = 0.7219077E-07[-0.766E-07, 0.221E-06]  d Energy = 0.1643353E-04-0.164E-04
 d Force = 0.2462423E-03[ 0.245E-03, 0.247E-03]  d Ewald  = 0.2462422E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004083    0.001968
  FORCE total and by dimension    0.034080    0.004076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.4342: real time      0.5031
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135679.25 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6261: real time      0.6313
     LOOP+:  cpu time     32.2216: real time     32.6016


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1488
    SETDIJ:  cpu time      1.0165: real time      1.0212
     EDDAV:  cpu time      5.0719: real time      5.1132
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1918: real time      0.1928
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      6.4331: real time      6.4818

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.3662360E-02  (-0.5514421E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6728165 magnetization       0.0003039

  free energy =  -0.182336407811E+04  energy without entropy=  -0.182336407811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1820: real time      0.1835
    SETDIJ:  cpu time      1.0138: real time      1.0182
    EDDIAG:  cpu time      0.6476: real time      0.6532
  RMM-DIIS:  cpu time      3.1864: real time      3.2133
    ORTHCH:  cpu time      0.1363: real time      0.1373
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1490: real time      0.1501
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3188: real time      5.3592

 eigenvalue-minimisations  :  3206
 total energy-change (2. order) :-0.2802279E-02  (-0.2801898E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6717285 magnetization       0.0001374

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245

  free energy =  -0.182336688039E+04  energy without entropy=  -0.182336688039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0119: real time      1.0166
    EDDIAG:  cpu time      0.6397: real time      0.6452
  RMM-DIIS:  cpu time      3.2629: real time      3.2910
    ORTHCH:  cpu time      0.1277: real time      0.1611
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1440: real time      0.1448
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3372: real time      5.4110

 eigenvalue-minimisations  :  3242
 total energy-change (2. order) :-0.8305007E-03  (-0.7901591E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710585 magnetization      -0.0000291

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6070
  0.6070  0.6070

  free energy =  -0.182336771089E+04  energy without entropy=  -0.182336771089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6399: real time      0.6454
  RMM-DIIS:  cpu time      2.4247: real time      2.4457
    ORTHCH:  cpu time      0.1897: real time      0.1925
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4151: real time      4.4502

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.7233067E-04  (-0.6450727E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710585 magnetization      -0.0000291

  free energy =  -0.182336778322E+04  energy without entropy=  -0.182336778322E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1439
    FORLOC:  cpu time      0.0658: real time      0.0666
    FORNL :  cpu time      1.7018: real time      1.7176
    FORCOR:  cpu time      1.1908: real time      1.1966
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778322 eV

  energy  without entropy=    -1823.36778322  energy(sigma->0) =    -1823.36778322
 
 d Force = 0.1415500E-06[-0.525E-07, 0.336E-06]  d Energy =-0.7633484E-05 0.778E-05
 d Force = 0.2911714E-03[ 0.290E-03, 0.292E-03]  d Ewald  = 0.2911710E-03 0.451E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2041: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004244    0.002001
  FORCE total and by dimension    0.034661    0.004233
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367752 eV

  maximum distance moved by ions :      0.12E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.002
    WAVPRE:  cpu time      0.4423: real time      0.5131
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135679.38 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6281: real time      0.6331
     LOOP+:  cpu time     26.9944: real time     27.3156


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1477
    SETDIJ:  cpu time      1.0150: real time      1.0197
     EDDAV:  cpu time      5.7476: real time      5.7950
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0043: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      7.0592: real time      7.1138

 eigenvalue-minimisations  :  3666
 total energy-change (2. order) : 0.2580203E-01  (-0.4294006E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702605 magnetization       0.0003295

  free energy =  -0.182334190887E+04  energy without entropy=  -0.182334190887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1865: real time      0.1879
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6485: real time      0.6540
  RMM-DIIS:  cpu time      3.2784: real time      3.3068
    ORTHCH:  cpu time      0.1375: real time      0.1385
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1679: real time      0.1689
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4360: real time      5.4778

 eigenvalue-minimisations  :  3297
 total energy-change (2. order) :-0.2032764E-01  (-0.2032956E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702964 magnetization       0.0009344

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5128
  0.5128

  free energy =  -0.182336223650E+04  energy without entropy=  -0.182336223650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0128: real time      1.0175
    EDDIAG:  cpu time      0.6352: real time      0.6406
  RMM-DIIS:  cpu time      3.3821: real time      3.4119
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1438: real time      0.1447
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4623: real time      5.5054

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.4936322E-02  (-0.4690721E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6699398 magnetization       0.0005555

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5314
  0.5314  0.5314

  free energy =  -0.182336717283E+04  energy without entropy=  -0.182336717283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1612
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6407: real time      0.6461
  RMM-DIIS:  cpu time      2.8303: real time      2.8544
    ORTHCH:  cpu time      0.1370: real time      0.1382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9254: real time      4.9668

 eigenvalue-minimisations  :  2805
 total energy-change (2. order) :-0.5240035E-03  (-0.4866089E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705501 magnetization       0.0003790

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  0.6790  0.6790  0.4562

  free energy =  -0.182336769683E+04  energy without entropy=  -0.182336769683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0121: real time      1.0190
    EDDIAG:  cpu time      0.7046: real time      0.7126
  RMM-DIIS:  cpu time      2.4335: real time      2.4544
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4357: real time      4.4736

 eigenvalue-minimisations  :  2303
 total energy-change (2. order) :-0.8523540E-04  (-0.8198278E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705501 magnetization       0.0003790

  free energy =  -0.182336778206E+04  energy without entropy=  -0.182336778206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1420: real time      0.1430
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      1.7395: real time      1.7529
    FORCOR:  cpu time      1.1903: real time      1.1965
    FORHAR:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778206 eV

  energy  without entropy=    -1823.36778206  energy(sigma->0) =    -1823.36778206
 
 d Force = 0.2199653E-06[ 0.660E-07, 0.374E-06]  d Energy =-0.1160050E-05 0.138E-05
 d Force = 0.3338900E-03[ 0.333E-03, 0.335E-03]  d Ewald  = 0.3338906E-03-0.582E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004469    0.002023
  FORCE total and by dimension    0.035036    0.004461
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000031
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367751 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time     13.8216: real time     14.2146
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135679.31 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6373: real time      0.6422
     LOOP+:  cpu time     46.2204: real time     46.8823


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1499
    SETDIJ:  cpu time      1.0177: real time      1.0227
     EDDAV:  cpu time      5.7491: real time      5.7989
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1497: real time      0.1506
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      7.0703: real time      7.1277

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.2566678E-01  (-0.6515031E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6689869 magnetization      -0.0013323

  free energy =  -0.182334203005E+04  energy without entropy=  -0.182334203005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0118: real time      1.0193
    EDDIAG:  cpu time      0.6462: real time      0.6517
  RMM-DIIS:  cpu time      3.1352: real time      3.1622
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1440: real time      0.1449
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2244: real time      5.2677

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.2108317E-01  (-0.2108273E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701013 magnetization       0.0003576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5022
  0.5022

  free energy =  -0.182336311322E+04  energy without entropy=  -0.182336311322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0138: real time      1.0188
    EDDIAG:  cpu time      0.6380: real time      0.6434
  RMM-DIIS:  cpu time      3.2055: real time      3.2325
    ORTHCH:  cpu time      0.1394: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1465
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2925: real time      5.3329

 eigenvalue-minimisations  :  3185
 total energy-change (2. order) :-0.4059664E-02  (-0.3791604E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703844 magnetization       0.0005112

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.5708  0.5708

  free energy =  -0.182336717288E+04  energy without entropy=  -0.182336717288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0127: real time      1.0176
    EDDIAG:  cpu time      0.6397: real time      0.6453
  RMM-DIIS:  cpu time      2.6516: real time      2.6739
    ORTHCH:  cpu time      0.1763: real time      0.1775
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1650: real time      0.1659
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7958: real time      4.8319

 eigenvalue-minimisations  :  2543
 total energy-change (2. order) :-0.5349192E-03  (-0.5021790E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707964 magnetization       0.0003852

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6736
  0.7569  0.7569  0.5070

  free energy =  -0.182336770780E+04  energy without entropy=  -0.182336770780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1877: real time      0.1890
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6437: real time      0.6496
  RMM-DIIS:  cpu time      2.4519: real time      2.4718
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4349: real time      4.4680

 eigenvalue-minimisations  :  2181
 total energy-change (2. order) :-0.7726190E-04  (-0.7487533E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707964 magnetization       0.0003852

  free energy =  -0.182336778507E+04  energy without entropy=  -0.182336778507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1429
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      1.7058: real time      1.7192
    FORCOR:  cpu time      1.1902: real time      1.1970
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778507 eV

  energy  without entropy=    -1823.36778507  energy(sigma->0) =    -1823.36778507
 
 d Force = 0.3277938E-06[ 0.157E-06, 0.498E-06]  d Energy = 0.3001594E-05-0.267E-05
 d Force = 0.3729835E-03[ 0.372E-03, 0.374E-03]  d Ewald  = 0.3729833E-03 0.269E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2045: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004595    0.002036
  FORCE total and by dimension    0.035262    0.004583
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367785  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367753 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.989
    WAVPRE:  cpu time      0.4251: real time      0.4950
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135679.35 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6262: real time      0.6312
     LOOP+:  cpu time     32.2769: real time     32.6053


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1475
    SETDIJ:  cpu time      1.0147: real time      1.0196
     EDDAV:  cpu time      5.2840: real time      5.3300
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.5932: real time      6.6466

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.8140005E-02  (-0.3499951E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6724142 magnetization       0.0007706

  free energy =  -0.182335956780E+04  energy without entropy=  -0.182335956780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1478
    SETDIJ:  cpu time      1.0135: real time      1.0186
    EDDIAG:  cpu time      0.6512: real time      0.6578
  RMM-DIIS:  cpu time      3.0981: real time      3.1255
    ORTHCH:  cpu time      0.1380: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.1954: real time      5.2378

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.5848547E-02  (-0.5846185E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715609 magnetization       0.0010122

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6048
  0.6048

  free energy =  -0.182336541635E+04  energy without entropy=  -0.182336541635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1515: real time      0.1530
    SETDIJ:  cpu time      1.0126: real time      1.0175
    EDDIAG:  cpu time      0.6346: real time      0.6401
  RMM-DIIS:  cpu time      3.0941: real time      3.1201
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1786: real time      5.2186

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.2113565E-02  (-0.2069895E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709430 magnetization       0.0004101

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.5845  0.5845

  free energy =  -0.182336752991E+04  energy without entropy=  -0.182336752991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1500
    SETDIJ:  cpu time      1.0125: real time      1.0177
    EDDIAG:  cpu time      0.6387: real time      0.6444
  RMM-DIIS:  cpu time      2.5069: real time      2.5277
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.5915: real time      4.6266

 eigenvalue-minimisations  :  2329
 total energy-change (2. order) :-0.2199129E-03  (-0.2127560E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712145 magnetization       0.0003217

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.8326  0.8326  0.5546

  free energy =  -0.182336774982E+04  energy without entropy=  -0.182336774982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0126: real time      1.0178
    EDDIAG:  cpu time      0.6603: real time      0.6659
  RMM-DIIS:  cpu time      2.2193: real time      2.2381
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1784: real time      4.2101

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.4468568E-04  (-0.4428622E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712145 magnetization       0.0003217

  free energy =  -0.182336779451E+04  energy without entropy=  -0.182336779451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      1.7120: real time      1.7250
    FORCOR:  cpu time      1.1889: real time      1.1953
    FORHAR:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779451 eV

  energy  without entropy=    -1823.36779451  energy(sigma->0) =    -1823.36779451
 
 d Force = 0.3948407E-06[ 0.201E-06, 0.589E-06]  d Energy = 0.9444229E-05-0.905E-05
 d Force = 0.4071860E-03[ 0.406E-03, 0.408E-03]  d Ewald  = 0.4071864E-03-0.458E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2056: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004807    0.002067
  FORCE total and by dimension    0.035801    0.004792
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367795  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.991
    WAVPRE:  cpu time      0.4331: real time      0.5019
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135679.48 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6266: real time      0.6317
     LOOP+:  cpu time     31.2102: real time     31.5337


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1503
    SETDIJ:  cpu time      1.0144: real time      1.0196
     EDDAV:  cpu time      5.0154: real time      5.0576
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1490: real time      0.1499
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.3332: real time      6.3831

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.7680060E-03  (-0.1323183E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6721653 magnetization       0.0001092

  free energy =  -0.182336698182E+04  energy without entropy=  -0.182336698182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0170: real time      1.0220
    EDDIAG:  cpu time      0.6471: real time      0.6527
  RMM-DIIS:  cpu time      3.0450: real time      3.0696
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1436: real time      0.1444
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.1406: real time      5.1790

 eigenvalue-minimisations  :  3041
 total energy-change (2. order) :-0.6360569E-03  (-0.6352180E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714681 magnetization      -0.0000036

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734

  free energy =  -0.182336761788E+04  energy without entropy=  -0.182336761788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1502
    SETDIJ:  cpu time      1.0079: real time      1.0245
    EDDIAG:  cpu time      0.6368: real time      0.6423
  RMM-DIIS:  cpu time      2.8423: real time      2.8655
    ORTHCH:  cpu time      0.1367: real time      0.1378
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.7738: real time      4.8216

 eigenvalue-minimisations  :  2701
 total energy-change (2. order) :-0.1641858E-03  (-0.1569578E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6714681 magnetization      -0.0000036

  free energy =  -0.182336778206E+04  energy without entropy=  -0.182336778206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000  -0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1419: real time      0.1428
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      1.7137: real time      1.7271
    FORCOR:  cpu time      1.1896: real time      1.1961
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778206 eV

  energy  without entropy=    -1823.36778206  energy(sigma->0) =    -1823.36778206
 
 d Force = 0.4108676E-06[ 0.183E-06, 0.639E-06]  d Energy =-0.1244892E-04 0.129E-04
 d Force = 0.4372310E-03[ 0.436E-03, 0.438E-03]  d Ewald  = 0.4372310E-03-0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2047: real time      1.2115


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.004980    0.002087
  FORCE total and by dimension    0.036143    0.004966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367782  see above
  kinetic energy EKIN   =         0.000032
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367750 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.987
    WAVPRE:  cpu time      0.4718: real time      0.5327
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135679.54 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6418: real time      0.6469
     LOOP+:  cpu time     21.7753: real time     22.0280


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1477
    SETDIJ:  cpu time      1.0150: real time      1.0201
     EDDAV:  cpu time      5.1044: real time      5.1465
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1477: real time      0.1485
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.4173: real time      6.4670

 eigenvalue-minimisations  :  3114
 total energy-change (2. order) : 0.9187301E-02  (-0.1358469E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6715879 magnetization      -0.0004163

  free energy =  -0.182335843057E+04  energy without entropy=  -0.182335843057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1780: real time      0.1829
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6566: real time      0.6622
  RMM-DIIS:  cpu time      3.1947: real time      3.2216
    ORTHCH:  cpu time      0.1383: real time      0.1400
       DOS:  cpu time      0.0005: real time      0.0396
    CHARGE:  cpu time      0.1444: real time      0.1453
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3276: real time      5.4119

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.6929764E-02  (-0.6930677E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709576 magnetization      -0.0002626

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5293
  0.5293

  free energy =  -0.182336536034E+04  energy without entropy=  -0.182336536034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0119: real time      1.0172
    EDDIAG:  cpu time      0.6377: real time      0.6432
  RMM-DIIS:  cpu time      3.4937: real time      3.5690
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5745: real time      5.6639

 eigenvalue-minimisations  :  3527
 total energy-change (2. order) :-0.2209019E-02  (-0.2132502E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702801 magnetization      -0.0000263

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  0.5319  0.5319

  free energy =  -0.182336756936E+04  energy without entropy=  -0.182336756936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1482
    SETDIJ:  cpu time      1.0124: real time      1.0174
    EDDIAG:  cpu time      0.6435: real time      0.6489
  RMM-DIIS:  cpu time      2.6161: real time      2.6380
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5569: real time      4.5914

 eigenvalue-minimisations  :  2541
 total energy-change (2. order) :-0.1818197E-03  (-0.1660348E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702801 magnetization      -0.0000263

  free energy =  -0.182336775118E+04  energy without entropy=  -0.182336775118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1423
    FORLOC:  cpu time      0.0491: real time      0.0494
    FORNL :  cpu time      1.7070: real time      1.7239
    FORCOR:  cpu time      1.1882: real time      1.1945
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775118 eV

  energy  without entropy=    -1823.36775118  energy(sigma->0) =    -1823.36775118
 
 d Force = 0.5965515E-06[ 0.576E-06, 0.617E-06]  d Energy =-0.3088394E-04 0.315E-04
 d Force = 0.4580754E-03[ 0.457E-03, 0.459E-03]  d Ewald  = 0.4580751E-03 0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2177: real time      1.2245


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005101    0.002107
  FORCE total and by dimension    0.036491    0.005094
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367751  see above
  kinetic energy EKIN   =         0.000033
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367718 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.985
    WAVPRE:  cpu time      0.4318: real time      0.4936
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135679.59 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6272: real time      0.6323
     LOOP+:  cpu time     27.3543: real time     27.7236


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1489
    SETDIJ:  cpu time      1.0144: real time      1.0193
     EDDAV:  cpu time      7.1943: real time      7.2518
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      8.5060: real time      8.5710

 eigenvalue-minimisations  :  4806
 total energy-change (2. order) : 0.1033305E+00  (-0.1152288E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6620844 magnetization      -0.0085683

  free energy =  -0.182326423886E+04  energy without entropy=  -0.182326423886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1502
    SETDIJ:  cpu time      1.0125: real time      1.0176
    EDDIAG:  cpu time      0.6493: real time      0.6546
  RMM-DIIS:  cpu time      3.3899: real time      3.4194
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4873: real time      5.5305

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.8750954E-01  (-0.8751520E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6678758 magnetization      -0.0025647

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4722
  0.4722

  free energy =  -0.182335174840E+04  energy without entropy=  -0.182335174840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0126: real time      1.0176
    EDDIAG:  cpu time      0.6425: real time      0.6480
  RMM-DIIS:  cpu time      3.5621: real time      3.6001
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6498: real time      5.7016

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.1347346E-01  (-0.1204283E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6693432 magnetization      -0.0007562

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5917
  0.5917  0.5917

  free energy =  -0.182336522186E+04  energy without entropy=  -0.182336522186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1488
    SETDIJ:  cpu time      1.0127: real time      1.0179
    EDDIAG:  cpu time      0.6405: real time      0.6460
  RMM-DIIS:  cpu time      3.3624: real time      3.3910
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4493: real time      5.4918

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.2256455E-02  (-0.2141722E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6704589 magnetization      -0.0001227

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6902  0.6902  0.4493

  free energy =  -0.182336747831E+04  energy without entropy=  -0.182336747831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1480
    SETDIJ:  cpu time      1.0121: real time      1.0172
    EDDIAG:  cpu time      0.6421: real time      0.6476
  RMM-DIIS:  cpu time      2.7770: real time      2.8001
    ORTHCH:  cpu time      0.1385: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.8650: real time      4.9017

 eigenvalue-minimisations  :  2718
 total energy-change (2. order) :-0.2672598E-03  (-0.2602492E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709033 magnetization      -0.0000343

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7059
  0.9150  0.9150  0.4968  0.4968

  free energy =  -0.182336774557E+04  energy without entropy=  -0.182336774557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1471
    SETDIJ:  cpu time      1.0123: real time      1.0174
    EDDIAG:  cpu time      0.6629: real time      0.6684
  RMM-DIIS:  cpu time      2.3726: real time      2.3925
    ORTHCH:  cpu time      0.1376: real time      0.1387
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3323: real time      4.3650

 eigenvalue-minimisations  :  2235
 total energy-change (2. order) :-0.4579742E-04  (-0.4308807E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709033 magnetization      -0.0000343

  free energy =  -0.182336779137E+04  energy without entropy=  -0.182336779137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      1.7119: real time      1.7249
    FORCOR:  cpu time      1.1889: real time      1.1953
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779137 eV

  energy  without entropy=    -1823.36779137  energy(sigma->0) =    -1823.36779137
 
 d Force = 0.8045894E-06[ 0.596E-06, 0.101E-05]  d Energy = 0.4019515E-04-0.394E-04
 d Force = 0.4813586E-03[ 0.480E-03, 0.482E-03]  d Ewald  = 0.4813581E-03 0.517E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2054: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005272    0.002126
  FORCE total and by dimension    0.036830    0.005253
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367791  see above
  kinetic energy EKIN   =         0.000034
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.12E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.988
    WAVPRE:  cpu time      0.4344: real time      0.5020
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135679.02 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6251: real time      0.6301
     LOOP+:  cpu time     39.7614: real time     40.1844


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1491
    SETDIJ:  cpu time      1.0160: real time      1.0211
     EDDAV:  cpu time      7.0161: real time      7.0778
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      8.3310: real time      8.4003

 eigenvalue-minimisations  :  4596
 total energy-change (2. order) : 0.4845366E-01  (-0.3722899E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6662963 magnetization      -0.0060674

  free energy =  -0.182331929191E+04  energy without entropy=  -0.182331929191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1800: real time      0.1813
    SETDIJ:  cpu time      1.0135: real time      1.0187
    EDDIAG:  cpu time      0.6460: real time      0.6516
  RMM-DIIS:  cpu time      3.3005: real time      3.3292
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1464: real time      0.1473
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.4267: real time      5.4695

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.3952810E-01  (-0.3952680E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6691483 magnetization      -0.0019344

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5255
  0.5255

  free energy =  -0.182335882001E+04  energy without entropy=  -0.182335882001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1470
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6432: real time      0.6489
  RMM-DIIS:  cpu time      4.4792: real time      4.5191
    ORTHCH:  cpu time      0.1540: real time      0.1551
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5861: real time      6.6401

 eigenvalue-minimisations  :  3525
 total energy-change (2. order) :-0.7790021E-02  (-0.7139979E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6701931 magnetization      -0.0003776

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6084
  0.6084  0.6084

  free energy =  -0.182336661003E+04  energy without entropy=  -0.182336661003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0131: real time      1.0181
    EDDIAG:  cpu time      0.6434: real time      0.6491
  RMM-DIIS:  cpu time      2.9014: real time      2.9268
    ORTHCH:  cpu time      0.1472: real time      0.1484
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.0015: real time      5.0409

 eigenvalue-minimisations  :  2893
 total energy-change (2. order) :-0.1038638E-02  (-0.9668256E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709195 magnetization      -0.0000790

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7536
  0.8521  0.8521  0.5567

  free energy =  -0.182336764867E+04  energy without entropy=  -0.182336764867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1506
    SETDIJ:  cpu time      1.0096: real time      1.4010
    EDDIAG:  cpu time      0.6430: real time      0.6486
  RMM-DIIS:  cpu time      2.4868: real time      2.5073
    ORTHCH:  cpu time      0.1390: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4285: real time      4.8484

 eigenvalue-minimisations  :  2359
 total energy-change (2. order) :-0.1253940E-03  (-0.1204669E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709195 magnetization      -0.0000790

  free energy =  -0.182336777406E+04  energy without entropy=  -0.182336777406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000   0.000
  271       -0.000   0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1435
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7053: real time      1.7190
    FORCOR:  cpu time      1.2202: real time      1.2282
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777406 eV

  energy  without entropy=    -1823.36777406  energy(sigma->0) =    -1823.36777406
 
 d Force = 0.8232944E-06[ 0.623E-06, 0.102E-05]  d Energy =-0.1730979E-04 0.181E-04
 d Force = 0.4985648E-03[ 0.498E-03, 0.499E-03]  d Ewald  = 0.4985654E-03-0.589E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2080: real time      1.2149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005497    0.002161
  FORCE total and by dimension    0.037423    0.005485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367774  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.13E-05

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.992
    WAVPRE:  cpu time      0.4292: real time      0.4979
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135678.45 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6256: real time      0.6307
     LOOP+:  cpu time     35.2697: real time     36.0106


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1486
    SETDIJ:  cpu time      1.0168: real time      1.0218
     EDDAV:  cpu time      7.0622: real time      7.1197
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1476: real time      0.1485
    MIXING:  cpu time      0.0032: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      8.3782: real time      8.4434

 eigenvalue-minimisations  :  4578
 total energy-change (2. order) : 0.5223168E-01  (-0.1973217E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6705279 magnetization      -0.0023058

  free energy =  -0.182331541699E+04  energy without entropy=  -0.182331541699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6501: real time      0.6555
  RMM-DIIS:  cpu time      3.2781: real time      3.3067
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1478: real time      0.1490
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3769: real time      5.4196

 eigenvalue-minimisations  :  3309
 total energy-change (2. order) :-0.4413441E-01  (-0.4413588E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6699998 magnetization       0.0009574

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5150
  0.5150

  free energy =  -0.182335955140E+04  energy without entropy=  -0.182335955140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1476
    SETDIJ:  cpu time      1.0136: real time      1.0186
    EDDIAG:  cpu time      0.7309: real time      0.7367
  RMM-DIIS:  cpu time      3.3261: real time      3.3548
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1591: real time      0.1603
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5170: real time      5.5600

 eigenvalue-minimisations  :  3347
 total energy-change (2. order) :-0.6531836E-02  (-0.6026154E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695833 magnetization       0.0013939

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261  0.6261

  free energy =  -0.182336608324E+04  energy without entropy=  -0.182336608324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1483
    SETDIJ:  cpu time      1.0124: real time      1.0175
    EDDIAG:  cpu time      0.6390: real time      0.6444
  RMM-DIIS:  cpu time      2.8380: real time      2.8620
    ORTHCH:  cpu time      0.1377: real time      0.1387
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.9224: real time      4.9601

 eigenvalue-minimisations  :  2819
 total energy-change (2. order) :-0.1494782E-02  (-0.1460593E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701204 magnetization       0.0008967

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6967
  0.7925  0.7925  0.5051

  free energy =  -0.182336757802E+04  energy without entropy=  -0.182336757802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1596: real time      0.1644
    SETDIJ:  cpu time      1.0135: real time      1.0181
    EDDIAG:  cpu time      0.6374: real time      0.6430
  RMM-DIIS:  cpu time      2.5251: real time      2.5507
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4734: real time      4.5149

 eigenvalue-minimisations  :  2378
 total energy-change (2. order) :-0.1938763E-03  (-0.1932726E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701204 magnetization       0.0008967

  free energy =  -0.182336777190E+04  energy without entropy=  -0.182336777190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0483: real time      0.0485
    FORNL :  cpu time      1.7046: real time      1.7182
    FORCOR:  cpu time      1.1739: real time      1.2002
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777190 eV

  energy  without entropy=    -1823.36777190  energy(sigma->0) =    -1823.36777190
 
 d Force = 0.8463809E-06[ 0.643E-06, 0.105E-05]  d Energy =-0.2164634E-05 0.301E-05
 d Force = 0.5094954E-03[ 0.509E-03, 0.510E-03]  d Ewald  = 0.5094956E-03-0.175E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2070: real time      1.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005758    0.002173
  FORCE total and by dimension    0.037637    0.005736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367772  see above
  kinetic energy EKIN   =         0.000035
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367736 eV

  maximum distance moved by ions :      0.15E-05

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.955
    WAVPRE:  cpu time      0.4341: real time      0.4953
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135677.98 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6251: real time      0.6303
     LOOP+:  cpu time     34.1181: real time     34.4720


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1482
    SETDIJ:  cpu time      1.0150: real time      1.0198
     EDDAV:  cpu time      5.8386: real time      5.8875
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.1522: real time      7.2083

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.3622716E-01  (-0.4124388E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703237 magnetization      -0.0001928

  free energy =  -0.182333135086E+04  energy without entropy=  -0.182333135086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1850: real time      0.1863
    SETDIJ:  cpu time      1.0140: real time      1.0190
    EDDIAG:  cpu time      0.6473: real time      0.6527
  RMM-DIIS:  cpu time      3.3105: real time      3.3384
    ORTHCH:  cpu time      0.1410: real time      0.1421
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1491: real time      0.1502
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4501: real time      5.4922

 eigenvalue-minimisations  :  3354
 total energy-change (2. order) :-0.2892296E-01  (-0.2892867E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701333 magnetization       0.0001653

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5154
  0.5154

  free energy =  -0.182336027381E+04  energy without entropy=  -0.182336027381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0129: real time      1.0176
    EDDIAG:  cpu time      0.6422: real time      0.6475
  RMM-DIIS:  cpu time      3.5533: real time      3.5840
    ORTHCH:  cpu time      0.1423: real time      0.1436
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1439: real time      0.1448
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6446: real time      5.6887

 eigenvalue-minimisations  :  3626
 total energy-change (2. order) :-0.6487634E-02  (-0.6236443E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6696461 magnetization       0.0003724

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5527
  0.5527  0.5527

  free energy =  -0.182336676145E+04  energy without entropy=  -0.182336676145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6416: real time      0.6472
  RMM-DIIS:  cpu time      3.1167: real time      3.1492
    ORTHCH:  cpu time      0.1396: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1457: real time      0.1466
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2078: real time      5.2538

 eigenvalue-minimisations  :  3092
 total energy-change (2. order) :-0.8819527E-03  (-0.8471531E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701894 magnetization       0.0002325

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.7120  0.7120  0.4662

  free energy =  -0.182336764340E+04  energy without entropy=  -0.182336764340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0129: real time      1.0175
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      2.6788: real time      2.7095
    ORTHCH:  cpu time      0.1383: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6192: real time      4.6623

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1339356E-03  (-0.1315972E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701894 magnetization       0.0002325

  free energy =  -0.182336777733E+04  energy without entropy=  -0.182336777733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1469: real time      0.1498
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7038: real time      1.7167
    FORCOR:  cpu time      1.1916: real time      1.1972
    FORHAR:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36777733 eV

  energy  without entropy=    -1823.36777733  energy(sigma->0) =    -1823.36777733
 
 d Force = 0.8623867E-06[ 0.677E-06, 0.105E-05]  d Energy = 0.5436435E-05-0.457E-05
 d Force = 0.5126719E-03[ 0.512E-03, 0.513E-03]  d Ewald  = 0.5126716E-03 0.349E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2068: real time      1.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005932    0.002207
  FORCE total and by dimension    0.038229    0.005897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367777  see above
  kinetic energy EKIN   =         0.000036
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367741 eV

  maximum distance moved by ions :      0.16E-05

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.977
    WAVPRE:  cpu time      0.4365: real time      0.4987
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135678.00 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6271: real time      0.6329
     LOOP+:  cpu time     33.5513: real time     33.8912


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1476
    SETDIJ:  cpu time      1.0154: real time      1.0200
     EDDAV:  cpu time      5.7619: real time      5.8139
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1713: real time      0.1724
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      7.1010: real time      7.1603

 eigenvalue-minimisations  :  3522
 total energy-change (2. order) : 0.1557523E-01  (-0.6419340E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6713295 magnetization      -0.0016131

  free energy =  -0.182335206817E+04  energy without entropy=  -0.182335206817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1473
    SETDIJ:  cpu time      1.0125: real time      1.0173
    EDDIAG:  cpu time      0.6518: real time      0.6573
  RMM-DIIS:  cpu time      3.2211: real time      3.2486
    ORTHCH:  cpu time      0.1371: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1483: real time      0.1493
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3206: real time      5.3617

 eigenvalue-minimisations  :  3315
 total energy-change (2. order) :-0.1221876E-01  (-0.1221998E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6706954 magnetization      -0.0009285

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5668
  0.5668

  free energy =  -0.182336428692E+04  energy without entropy=  -0.182336428692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1465
    SETDIJ:  cpu time      1.0137: real time      1.0185
    EDDIAG:  cpu time      0.6389: real time      0.6442
  RMM-DIIS:  cpu time      3.4731: real time      3.5032
    ORTHCH:  cpu time      0.1378: real time      0.1389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1451: real time      0.1460
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5577: real time      5.6012

 eigenvalue-minimisations  :  3533
 total energy-change (2. order) :-0.3143273E-02  (-0.2932000E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702056 magnetization      -0.0003679

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5649
  0.5649  0.5649

  free energy =  -0.182336743020E+04  energy without entropy=  -0.182336743020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1596: real time      0.1653
    SETDIJ:  cpu time      1.0136: real time      1.0209
    EDDIAG:  cpu time      0.6398: real time      0.6460
  RMM-DIIS:  cpu time      2.6510: real time      2.6733
    ORTHCH:  cpu time      0.1385: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1449: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.7511: real time      4.7945

 eigenvalue-minimisations  :  2629
 total energy-change (2. order) :-0.2955214E-03  (-0.2587362E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707342 magnetization      -0.0002049

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  0.8533  0.8533  0.5440

  free energy =  -0.182336772572E+04  energy without entropy=  -0.182336772572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0384: real time      1.0447
    EDDIAG:  cpu time      0.6386: real time      0.6441
  RMM-DIIS:  cpu time      2.3893: real time      2.4097
    ORTHCH:  cpu time      0.1365: real time      0.1375
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3513: real time      4.3857

 eigenvalue-minimisations  :  2274
 total energy-change (2. order) :-0.6719502E-04  (-0.6436784E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6707342 magnetization      -0.0002049

  free energy =  -0.182336779291E+04  energy without entropy=  -0.182336779291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1429: real time      0.1438
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      2.1238: real time      2.2624
    FORCOR:  cpu time      1.9939: real time      2.0028
    FORHAR:  cpu time      0.0626: real time      0.0630
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779291 eV

  energy  without entropy=    -1823.36779291  energy(sigma->0) =    -1823.36779291
 
 d Force = 0.9046691E-06[ 0.732E-06, 0.108E-05]  d Energy = 0.1557969E-04-0.147E-04
 d Force = 0.5111977E-03[ 0.510E-03, 0.512E-03]  d Ewald  = 0.5111974E-03 0.298E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2112: real time      1.2179


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006054    0.002244
  FORCE total and by dimension    0.038873    0.006015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367793  see above
  kinetic energy EKIN   =         0.000037
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367756 eV

  maximum distance moved by ions :      0.17E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.4382: real time      0.5090
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135678.77 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6694: real time      0.6746
     LOOP+:  cpu time     33.8281: real time     34.3104


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1612: real time      0.1628
    SETDIJ:  cpu time      1.0460: real time      1.0516
     EDDAV:  cpu time      5.5786: real time      5.6228
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1452
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.9337: real time      6.9861

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) : 0.1662993E-01  (-0.2226317E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6735497 magnetization       0.0001806

  free energy =  -0.182335109579E+04  energy without entropy=  -0.182335109579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1686: real time      0.1699
    SETDIJ:  cpu time      1.0143: real time      1.0194
    EDDIAG:  cpu time      0.6483: real time      0.6537
  RMM-DIIS:  cpu time      3.1597: real time      3.1872
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1458: real time      0.1468
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.2774: real time      5.3186

 eigenvalue-minimisations  :  3255
 total energy-change (2. order) :-0.1264410E-01  (-0.1264740E-01)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6714664 magnetization       0.0005998

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5493
  0.5493

  free energy =  -0.182336373989E+04  energy without entropy=  -0.182336373989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1494
    SETDIJ:  cpu time      1.0122: real time      1.0172
    EDDIAG:  cpu time      0.6432: real time      0.6487
  RMM-DIIS:  cpu time      3.5207: real time      3.5527
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1461
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6102: real time      5.6558

 eigenvalue-minimisations  :  3551
 total energy-change (2. order) :-0.3735717E-02  (-0.3618170E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6700243 magnetization       0.0003025

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  0.5579  0.5579

  free energy =  -0.182336747560E+04  energy without entropy=  -0.182336747560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1484
    SETDIJ:  cpu time      1.0132: real time      1.0182
    EDDIAG:  cpu time      0.6368: real time      0.6424
  RMM-DIIS:  cpu time      2.7291: real time      2.7522
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1482: real time      0.1491
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8153: real time      4.8521

 eigenvalue-minimisations  :  2646
 total energy-change (2. order) :-0.2638830E-03  (-0.2449297E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705837 magnetization       0.0002087

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7967  0.7967  0.5356

  free energy =  -0.182336773949E+04  energy without entropy=  -0.182336773949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0119: real time      1.0170
    EDDIAG:  cpu time      0.6420: real time      0.6475
  RMM-DIIS:  cpu time      2.3657: real time      2.3854
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3044: real time      4.3368

 eigenvalue-minimisations  :  2170
 total energy-change (2. order) :-0.5668966E-04  (-0.5549936E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6705837 magnetization       0.0002087

  free energy =  -0.182336779618E+04  energy without entropy=  -0.182336779618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.766
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1415: real time      0.1424
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      1.7053: real time      1.7201
    FORCOR:  cpu time      1.1892: real time      1.1958
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36779618 eV

  energy  without entropy=    -1823.36779618  energy(sigma->0) =    -1823.36779618
 
 d Force = 0.9321810E-06[ 0.733E-06, 0.113E-05]  d Energy = 0.3262445E-05-0.233E-05
 d Force = 0.5052225E-03[ 0.504E-03, 0.506E-03]  d Ewald  = 0.5052231E-03-0.618E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2046: real time      1.2116


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006209    0.002269
  FORCE total and by dimension    0.039297    0.006173
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367796  see above
  kinetic energy EKIN   =         0.000038
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367758 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.986
    WAVPRE:  cpu time     12.5790: real time     13.0400
    FEWALD:  cpu time      0.0132: real time      0.0133

 real space projection operators:
  total allocation   :     135678.59 KBytes
  max/ min on nodes  :       7004.67       4275.42

    ORTHCH:  cpu time      0.6636: real time      0.6688
     LOOP+:  cpu time     44.5964: real time     45.3240


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1489
    SETDIJ:  cpu time      1.0207: real time      1.0259
     EDDAV:  cpu time      5.2688: real time      5.3167
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1468: real time      0.1477
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.5888: real time      6.6447

 eigenvalue-minimisations  :  3162
 total energy-change (2. order) : 0.1165757E-01  (-0.1209867E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723939 magnetization       0.0005598

  free energy =  -0.182335608192E+04  energy without entropy=  -0.182335608192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1495
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6528: real time      0.6585
  RMM-DIIS:  cpu time      3.2091: real time      3.2363
    ORTHCH:  cpu time      0.1369: real time      0.1380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1448: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3090: real time      5.3500

 eigenvalue-minimisations  :  3291
 total energy-change (2. order) :-0.9066154E-02  (-0.9066716E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6709738 magnetization       0.0009463

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5178
  0.5178

  free energy =  -0.182336514807E+04  energy without entropy=  -0.182336514807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1459: real time      0.1471
    SETDIJ:  cpu time      1.0133: real time      1.0183
    EDDIAG:  cpu time      0.6419: real time      0.6472
  RMM-DIIS:  cpu time      3.4226: real time      3.4521
    ORTHCH:  cpu time      0.1602: real time      0.1612
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5326: real time      5.5757

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.2376585E-02  (-0.2313765E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6703377 magnetization       0.0004704

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5198
  0.5198  0.5198

  free energy =  -0.182336752465E+04  energy without entropy=  -0.182336752465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0126: real time      1.0177
    EDDIAG:  cpu time      0.6418: real time      0.6473
  RMM-DIIS:  cpu time      2.6742: real time      2.6964
    ORTHCH:  cpu time      0.1379: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.7641: real time      4.8001

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.2308556E-03  (-0.2226959E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707274 magnetization       0.0002916

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6345
  0.7169  0.7169  0.4695

  free energy =  -0.182336775551E+04  energy without entropy=  -0.182336775551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1917: real time      0.1930
    SETDIJ:  cpu time      1.0126: real time      1.0178
    EDDIAG:  cpu time      0.6413: real time      0.6467
  RMM-DIIS:  cpu time      2.3352: real time      2.3555
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3187: real time      4.3520

 eigenvalue-minimisations  :  2125
 total energy-change (2. order) :-0.4569042E-04  (-0.4523983E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707274 magnetization       0.0002916

  free energy =  -0.182336780120E+04  energy without entropy=  -0.182336780120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.766
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1425: real time      0.1434
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      1.7062: real time      1.7193
    FORCOR:  cpu time      1.1914: real time      1.1976
    FORHAR:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780120 eV

  energy  without entropy=    -1823.36780120  energy(sigma->0) =    -1823.36780120
 
 d Force = 0.9125020E-06[ 0.698E-06, 0.113E-05]  d Energy = 0.5024027E-05-0.411E-05
 d Force = 0.4923336E-03[ 0.492E-03, 0.493E-03]  d Ewald  = 0.4923333E-03 0.262E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006369    0.002280
  FORCE total and by dimension    0.039485    0.006329
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367801  see above
  kinetic energy EKIN   =         0.000039
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367762 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.973
    WAVPRE:  cpu time      0.4358: real time      0.5461
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135677.90 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6267: real time      0.6317
     LOOP+:  cpu time     31.9856: real time     32.3991


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1506
    SETDIJ:  cpu time      1.0132: real time      1.0183
     EDDAV:  cpu time      6.6154: real time      6.6865
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1443: real time      0.1452
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.9265: real time      8.0052

 eigenvalue-minimisations  :  4158
 total energy-change (2. order) : 0.3975465E-01  (-0.8829488E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6709935 magnetization      -0.0006560

  free energy =  -0.182332800086E+04  energy without entropy=  -0.182332800086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1479
    SETDIJ:  cpu time      1.0137: real time      1.0186
    EDDIAG:  cpu time      0.6467: real time      0.6523
  RMM-DIIS:  cpu time      3.2654: real time      3.2938
    ORTHCH:  cpu time      0.1360: real time      0.1371
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3572: real time      5.3992

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.3317664E-01  (-0.3318041E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6701364 magnetization       0.0011021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4839
  0.4839

  free energy =  -0.182336117750E+04  energy without entropy=  -0.182336117750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0123: real time      1.0175
    EDDIAG:  cpu time      0.7312: real time      0.7369
  RMM-DIIS:  cpu time      3.2323: real time      3.2603
    ORTHCH:  cpu time      0.1373: real time      0.1383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1454
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4073: real time      5.4493

 eigenvalue-minimisations  :  3277
 total energy-change (2. order) :-0.5345405E-02  (-0.5001911E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6698831 magnetization       0.0011767

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5488
  0.5488  0.5488

  free energy =  -0.182336652290E+04  energy without entropy=  -0.182336652290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1586: real time      0.1600
    SETDIJ:  cpu time      1.0139: real time      1.0190
    EDDIAG:  cpu time      0.6362: real time      0.6417
  RMM-DIIS:  cpu time      2.8439: real time      2.8680
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1477: real time      0.1488
    MIXING:  cpu time      0.0025: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      4.9414: real time      4.9863

 eigenvalue-minimisations  :  2741
 total energy-change (2. order) :-0.1130514E-02  (-0.1105843E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702018 magnetization       0.0006926

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5815
  0.6574  0.6574  0.4299

  free energy =  -0.182336765342E+04  energy without entropy=  -0.182336765342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      1.0116: real time      1.0167
    EDDIAG:  cpu time      0.6400: real time      0.6454
  RMM-DIIS:  cpu time      2.4928: real time      2.5174
    ORTHCH:  cpu time      0.1375: real time      0.1386
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4295: real time      4.4667

 eigenvalue-minimisations  :  2293
 total energy-change (2. order) :-0.1352985E-03  (-0.1346586E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702018 magnetization       0.0006926

  free energy =  -0.182336778872E+04  energy without entropy=  -0.182336778872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.766
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1420: real time      0.1430
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      1.7047: real time      1.7184
    FORCOR:  cpu time      1.2304: real time      1.2369
    FORHAR:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778872 eV

  energy  without entropy=    -1823.36778872  energy(sigma->0) =    -1823.36778872
 
 d Force = 0.8938048E-06[ 0.708E-06, 0.108E-05]  d Energy =-0.1248251E-04 0.134E-04
 d Force = 0.4738656E-03[ 0.473E-03, 0.475E-03]  d Ewald  = 0.4738656E-03 0.218E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006469    0.002295
  FORCE total and by dimension    0.039749    0.006430
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000040
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367749 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.4360: real time      0.4984
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135677.67 KBytes
  max/ min on nodes  :       7004.61       4275.42

    ORTHCH:  cpu time      0.6258: real time      0.6309
     LOOP+:  cpu time     33.5892: real time     33.9390


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1519
    SETDIJ:  cpu time      1.0160: real time      1.0205
     EDDAV:  cpu time      6.4769: real time      6.5313
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1473: real time      0.1483
    MIXING:  cpu time      0.0024: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.7950: real time      7.8568

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) : 0.4742314E-01  (-0.7629405E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688442 magnetization       0.0005274

  free energy =  -0.182332023028E+04  energy without entropy=  -0.182332023028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0151: real time      1.0202
    EDDIAG:  cpu time      0.6504: real time      0.6559
  RMM-DIIS:  cpu time      3.2935: real time      3.3216
    ORTHCH:  cpu time      0.1377: real time      0.1388
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1449: real time      0.1457
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3924: real time      5.4341

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) :-0.3900581E-01  (-0.3901009E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691591 magnetization       0.0011820

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5150
  0.5150

  free energy =  -0.182335923609E+04  energy without entropy=  -0.182335923609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0139: real time      1.0185
    EDDIAG:  cpu time      0.6520: real time      0.6576
  RMM-DIIS:  cpu time      3.5586: real time      3.5899
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6571: real time      5.7017

 eigenvalue-minimisations  :  3651
 total energy-change (2. order) :-0.7434593E-02  (-0.7016530E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6691369 magnetization       0.0009318

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5674
  0.5674  0.5674

  free energy =  -0.182336667069E+04  energy without entropy=  -0.182336667069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1780: real time      0.1792
    SETDIJ:  cpu time      1.0131: real time      1.0179
    EDDIAG:  cpu time      0.6413: real time      0.6466
  RMM-DIIS:  cpu time      3.0878: real time      3.1149
    ORTHCH:  cpu time      0.1390: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1488: real time      0.1498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.2119: real time      5.2525

 eigenvalue-minimisations  :  3081
 total energy-change (2. order) :-0.9472818E-03  (-0.9079084E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700567 magnetization       0.0006643

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.7754  0.7754  0.4993

  free energy =  -0.182336761797E+04  energy without entropy=  -0.182336761797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      1.0139: real time      1.0184
    EDDIAG:  cpu time      0.6373: real time      0.6427
  RMM-DIIS:  cpu time      2.6707: real time      2.6951
    ORTHCH:  cpu time      0.1372: real time      0.1382
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6072: real time      4.6436

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.1623322E-03  (-0.1600651E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6700567 magnetization       0.0006643

  free energy =  -0.182336778030E+04  energy without entropy=  -0.182336778030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.000
 
    CHARGE:  cpu time      0.1417: real time      0.1426
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7044: real time      1.7177
    FORCOR:  cpu time      1.1903: real time      1.1959
    FORHAR:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778030 eV

  energy  without entropy=    -1823.36778030  energy(sigma->0) =    -1823.36778030
 
 d Force = 0.8739642E-06[ 0.662E-06, 0.109E-05]  d Energy =-0.8418618E-05 0.929E-05
 d Force = 0.4500431E-03[ 0.449E-03, 0.451E-03]  d Ewald  = 0.4500429E-03 0.196E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2081: real time      1.2145


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006567    0.002330
  FORCE total and by dimension    0.040352    0.006527
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367780  see above
  kinetic energy EKIN   =         0.000041
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367739 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.975
    WAVPRE:  cpu time      0.4291: real time      0.4898
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135677.11 KBytes
  max/ min on nodes  :       7004.55       4275.42

    ORTHCH:  cpu time      0.6270: real time      0.6321
     LOOP+:  cpu time     34.1295: real time     34.4629


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1481
    SETDIJ:  cpu time      1.0141: real time      1.0187
     EDDAV:  cpu time      5.3456: real time      5.3893
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1478: real time      0.1489
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      6.6585: real time      6.7096

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1083259E-01  (-0.1132778E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6735710 magnetization       0.0003848

  free energy =  -0.182335678537E+04  energy without entropy=  -0.182335678537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1699: real time      0.1711
    SETDIJ:  cpu time      1.0134: real time      1.0180
    EDDIAG:  cpu time      0.6450: real time      0.6506
  RMM-DIIS:  cpu time      3.1937: real time      3.2208
    ORTHCH:  cpu time      0.1367: real time      0.1377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.3076: real time      5.3480

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) :-0.7980419E-02  (-0.7981087E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6716144 magnetization       0.0002487

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116

  free energy =  -0.182336476579E+04  energy without entropy=  -0.182336476579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1484
    SETDIJ:  cpu time      1.0125: real time      1.0171
    EDDIAG:  cpu time      0.6402: real time      0.6455
  RMM-DIIS:  cpu time      3.5050: real time      3.5369
    ORTHCH:  cpu time      0.1371: real time      0.1381
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1453: real time      0.1462
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5911: real time      5.6360

 eigenvalue-minimisations  :  3545
 total energy-change (2. order) :-0.2792141E-02  (-0.2746332E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703449 magnetization       0.0001789

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5662
  0.5662  0.5662

  free energy =  -0.182336755793E+04  energy without entropy=  -0.182336755793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      1.0142: real time      1.0212
    EDDIAG:  cpu time      0.6404: real time      0.6466
  RMM-DIIS:  cpu time      2.6572: real time      2.6807
    ORTHCH:  cpu time      0.1376: real time      0.1386
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5973: real time      4.6363

 eigenvalue-minimisations  :  2612
 total energy-change (2. order) :-0.1999049E-03  (-0.1949929E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6703449 magnetization       0.0001789

  free energy =  -0.182336775784E+04  energy without entropy=  -0.182336775784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.766
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1414: real time      0.1425
    FORLOC:  cpu time      0.0507: real time      0.0510
    FORNL :  cpu time      1.8075: real time      1.8228
    FORCOR:  cpu time      1.1892: real time      1.1965
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36775784 eV

  energy  without entropy=    -1823.36775784  energy(sigma->0) =    -1823.36775784
 
 d Force = 0.8231144E-06[ 0.608E-06, 0.104E-05]  d Energy =-0.2246170E-04 0.233E-04
 d Force = 0.4218814E-03[ 0.421E-03, 0.423E-03]  d Ewald  = 0.4218817E-03-0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2053: real time      1.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006600    0.002335
  FORCE total and by dimension    0.040452    0.006558
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367758  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367716 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.961
    WAVPRE:  cpu time      0.4355: real time      0.4948
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135676.48 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6260: real time      0.6312
     LOOP+:  cpu time     27.7298: real time     28.0236


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1473
    SETDIJ:  cpu time      1.0157: real time      1.0207
     EDDAV:  cpu time      6.4600: real time      6.5112
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1650: real time      0.1680
    MIXING:  cpu time      0.0040: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      7.7923: real time      7.8530

 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.5118265E-02  (-0.1016715E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6723822 magnetization      -0.0003449

  free energy =  -0.182336243967E+04  energy without entropy=  -0.182336243967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1722: real time      0.1792
    SETDIJ:  cpu time      1.0132: real time      1.0181
    EDDIAG:  cpu time      0.6522: real time      0.6576
  RMM-DIIS:  cpu time      3.2432: real time      3.2711
    ORTHCH:  cpu time      0.1300: real time      0.7439
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1472: real time      0.1481
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.3619: real time      6.0221

 eigenvalue-minimisations  :  3326
 total energy-change (2. order) :-0.4204400E-02  (-0.4202882E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710300 magnetization       0.0001136

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.182336664407E+04  energy without entropy=  -0.182336664407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1481
    SETDIJ:  cpu time      1.0156: real time      1.0201
    EDDIAG:  cpu time      0.6351: real time      0.6407
  RMM-DIIS:  cpu time      3.3960: real time      3.4249
    ORTHCH:  cpu time      0.1364: real time      0.1374
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1436: real time      0.1446
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4774: real time      5.5197

 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.1041720E-02  (-0.1012750E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707071 magnetization       0.0000121

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6183
  0.6183  0.6183

  free energy =  -0.182336768579E+04  energy without entropy=  -0.182336768579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1748: real time      0.1760
    SETDIJ:  cpu time      1.0118: real time      1.0185
    EDDIAG:  cpu time      0.6620: real time      0.6675
  RMM-DIIS:  cpu time      2.5645: real time      2.5862
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5507: real time      4.5869

 eigenvalue-minimisations  :  2453
 total energy-change (2. order) :-0.1031580E-03  (-0.9883525E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6707071 magnetization       0.0000121

  free energy =  -0.182336778895E+04  energy without entropy=  -0.182336778895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.766
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.766
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1427: real time      0.1436
    FORLOC:  cpu time      0.0506: real time      0.0512
    FORNL :  cpu time      1.7812: real time      1.7950
    FORCOR:  cpu time      1.1914: real time      1.1970
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778895 eV

  energy  without entropy=    -1823.36778895  energy(sigma->0) =    -1823.36778895
 
 d Force = 0.7889365E-06[ 0.603E-06, 0.975E-06]  d Energy = 0.3110855E-04-0.303E-04
 d Force = 0.3895261E-03[ 0.389E-03, 0.390E-03]  d Ewald  = 0.3895262E-03-0.728E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2058: real time      1.2132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006713    0.002352
  FORCE total and by dimension    0.040743    0.006673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367789  see above
  kinetic energy EKIN   =         0.000042
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367746 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.971
    WAVPRE:  cpu time      0.4324: real time      0.5124
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135676.05 KBytes
  max/ min on nodes  :       7004.42       4275.42

    ORTHCH:  cpu time      0.6267: real time      0.6319
     LOOP+:  cpu time     28.7285: real time     29.6570


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1508
    SETDIJ:  cpu time      1.0156: real time      1.0201
     EDDAV:  cpu time      5.1173: real time      5.1606
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1485: real time      0.1494
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.4344: real time      6.4848

 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.1039415E-01  (-0.1201172E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6728432 magnetization      -0.0008964

  free energy =  -0.182335729164E+04  energy without entropy=  -0.182335729164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1479
    SETDIJ:  cpu time      1.0326: real time      1.0481
    EDDIAG:  cpu time      0.7177: real time      0.7233
  RMM-DIIS:  cpu time      3.1603: real time      3.1879
    ORTHCH:  cpu time      0.1378: real time      0.1388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1466: real time      0.1474
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3454: real time      5.3970

 eigenvalue-minimisations  :  3205
 total energy-change (2. order) :-0.7694181E-02  (-0.7694656E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712657 magnetization      -0.0007898

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5656
  0.5656

  free energy =  -0.182336498582E+04  energy without entropy=  -0.182336498582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1482
    SETDIJ:  cpu time      1.0127: real time      1.0174
    EDDIAG:  cpu time      0.6361: real time      0.6414
  RMM-DIIS:  cpu time      3.3337: real time      3.3635
    ORTHCH:  cpu time      0.1368: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1442: real time      0.1451
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.4142: real time      5.4571

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.2594819E-02  (-0.2525231E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702696 magnetization      -0.0003544

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5521
  0.5521  0.5521

  free energy =  -0.182336758064E+04  energy without entropy=  -0.182336758064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      1.0124: real time      1.0172
    EDDIAG:  cpu time      0.6393: real time      0.6447
  RMM-DIIS:  cpu time      2.5718: real time      2.5970
    ORTHCH:  cpu time      0.1369: real time      0.1379
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5078: real time      4.5453

 eigenvalue-minimisations  :  2501
 total energy-change (2. order) :-0.1813253E-03  (-0.1705618E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6702696 magnetization      -0.0003544

  free energy =  -0.182336776197E+04  energy without entropy=  -0.182336776197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1416: real time      0.1425
    FORLOC:  cpu time      0.0494: real time      0.0496
    FORNL :  cpu time      1.7108: real time      1.7240
    FORCOR:  cpu time      1.1906: real time      1.1962
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36776197 eV

  energy  without entropy=    -1823.36776197  energy(sigma->0) =    -1823.36776197
 
 d Force = 0.7674901E-06[ 0.568E-06, 0.967E-06]  d Energy =-0.2697879E-04 0.277E-04
 d Force = 0.3523765E-03[ 0.352E-03, 0.353E-03]  d Ewald  = 0.3523762E-03 0.204E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2234: real time      1.2299


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006716    0.002380
  FORCE total and by dimension    0.041217    0.006703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367762  see above
  kinetic energy EKIN   =         0.000043
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367719 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.4318: real time      0.5082
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135675.80 KBytes
  max/ min on nodes  :       7004.36       4275.42

    ORTHCH:  cpu time      0.6259: real time      0.6307
     LOOP+:  cpu time     27.1894: real time     27.5027


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1451: real time      0.1467
    SETDIJ:  cpu time      1.0156: real time      1.0203
     EDDAV:  cpu time      5.0327: real time      5.0739
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.1454: real time      0.1462
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      6.3447: real time      6.3930

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5316972E-02  (-0.1291187E-03)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6712566 magnetization      -0.0002400

  free energy =  -0.182336226367E+04  energy without entropy=  -0.182336226367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1490
    SETDIJ:  cpu time      1.0135: real time      1.0182
    EDDIAG:  cpu time      0.6480: real time      0.6534
  RMM-DIIS:  cpu time      3.2234: real time      3.2509
    ORTHCH:  cpu time      0.1378: real time      0.1390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1456
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.3187: real time      5.3595

 eigenvalue-minimisations  :  3202
 total energy-change (2. order) :-0.4225498E-02  (-0.4224777E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6710838 magnetization      -0.0000736

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5867
  0.5867

  free energy =  -0.182336648917E+04  energy without entropy=  -0.182336648917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0130: real time      1.0176
    EDDIAG:  cpu time      0.6450: real time      0.6505
  RMM-DIIS:  cpu time      3.2817: real time      3.3136
    ORTHCH:  cpu time      0.1369: real time      0.1378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1450: real time      0.1459
    MIXING:  cpu time      0.0027: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3731: real time      5.4184

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.1191848E-02  (-0.1138492E-02)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708161 magnetization      -0.0000846

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.6022  0.6022

  free energy =  -0.182336768102E+04  energy without entropy=  -0.182336768102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1465: real time      0.1477
    SETDIJ:  cpu time      1.0132: real time      1.0179
    EDDIAG:  cpu time      0.6385: real time      0.6439
  RMM-DIIS:  cpu time      2.5586: real time      2.5808
    ORTHCH:  cpu time      0.1377: real time      0.1389
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.4956: real time      4.5304

 eigenvalue-minimisations  :  2467
 total energy-change (2. order) :-0.1065284E-03  (-0.9726790E-04)
 number of electron    1199.9999727 magnetization       0.0000000
 augmentation part      -31.6708161 magnetization      -0.0000846

  free energy =  -0.182336778754E+04  energy without entropy=  -0.182336778754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1437: real time      0.1448
    FORLOC:  cpu time      0.0497: real time      0.0498
    FORNL :  cpu time      1.7709: real time      1.7848
    FORCOR:  cpu time      1.1900: real time      1.1962
    FORHAR:  cpu time      0.0634: real time      0.0637
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778754 eV

  energy  without entropy=    -1823.36778754  energy(sigma->0) =    -1823.36778754
 
 d Force = 0.7289222E-06[ 0.514E-06, 0.944E-06]  d Energy = 0.2557740E-04-0.248E-04
 d Force = 0.3111319E-03[ 0.310E-03, 0.312E-03]  d Ewald  = 0.3111319E-03-0.291E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2061: real time      1.2123


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006830    0.002400
  FORCE total and by dimension    0.041571    0.006818
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367788  see above
  kinetic energy EKIN   =         0.000044
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367744 eV

  maximum distance moved by ions :      0.19E-05

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.983
    WAVPRE:  cpu time      0.4361: real time      0.4971
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135675.05 KBytes
  max/ min on nodes  :       7004.23       4275.42

    ORTHCH:  cpu time      0.6267: real time      0.6317
     LOOP+:  cpu time     27.0726: real time     27.3485


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1475
    SETDIJ:  cpu time      1.0309: real time      1.0357
     EDDAV:  cpu time      7.1749: real time      7.2350
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1450: real time      0.1458
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      8.5020: real time      8.5696

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.6618455E-01  (-0.1723309E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6712206 magnetization       0.0000576

  free energy =  -0.182330149646E+04  energy without entropy=  -0.182330149646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1793: real time      0.1806
    SETDIJ:  cpu time      1.0145: real time      1.0190
    EDDIAG:  cpu time      0.6455: real time      0.6511
  RMM-DIIS:  cpu time      3.3761: real time      3.4041
    ORTHCH:  cpu time      0.1752: real time      0.1765
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.1453: real time      0.1463
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5417: real time      5.5833

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) :-0.5502191E-01  (-0.5503075E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695540 magnetization       0.0010158

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4895
  0.4895

  free energy =  -0.182335651838E+04  energy without entropy=  -0.182335651838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1482
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6399: real time      0.6451
  RMM-DIIS:  cpu time      3.4752: real time      3.5058
    ORTHCH:  cpu time      0.1370: real time      0.1380
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1446: real time      0.1455
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5605: real time      5.6043

 eigenvalue-minimisations  :  3567
 total energy-change (2. order) :-0.9444674E-02  (-0.8774130E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6688753 magnetization       0.0010465

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5476
  0.5476  0.5476

  free energy =  -0.182336596305E+04  energy without entropy=  -0.182336596305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1483
    SETDIJ:  cpu time      1.0137: real time      1.0183
    EDDIAG:  cpu time      0.6363: real time      0.6418
  RMM-DIIS:  cpu time      3.0573: real time      3.0839
    ORTHCH:  cpu time      0.1349: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1454: real time      0.1463
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.1385: real time      5.1821

 eigenvalue-minimisations  :  3106
 total energy-change (2. order) :-0.1652119E-02  (-0.1602489E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695625 magnetization       0.0006287

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  0.6602  0.6602  0.4353

  free energy =  -0.182336761517E+04  energy without entropy=  -0.182336761517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1474
    SETDIJ:  cpu time      1.0144: real time      1.0192
    EDDIAG:  cpu time      0.6745: real time      0.6801
  RMM-DIIS:  cpu time      2.6678: real time      2.6903
    ORTHCH:  cpu time      0.1388: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6425: real time      4.6777

 eigenvalue-minimisations  :  2579
 total energy-change (2. order) :-0.1676681E-03  (-0.1659685E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6695625 magnetization       0.0006287

  free energy =  -0.182336778284E+04  energy without entropy=  -0.182336778284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.647 575.504  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time      0.1435: real time      0.1452
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      1.7532: real time      1.7666
    FORCOR:  cpu time      1.1912: real time      1.1969
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36778284 eV

  energy  without entropy=    -1823.36778284  energy(sigma->0) =    -1823.36778284
 
 d Force = 0.6529910E-06[ 0.412E-06, 0.894E-06]  d Energy =-0.4706038E-05 0.536E-05
 d Force = 0.2664345E-03[ 0.266E-03, 0.267E-03]  d Ewald  = 0.2664348E-03-0.306E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2066: real time      1.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006943    0.002430
  FORCE total and by dimension    0.042087    0.006936
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367783  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367738 eV

  maximum distance moved by ions :      0.18E-05

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.999
    WAVPRE:  cpu time      0.4356: real time      0.4971
    FEWALD:  cpu time      0.0065: real time      0.0066

 real space projection operators:
  total allocation   :     135673.84 KBytes
  max/ min on nodes  :       7004.17       4275.42

    ORTHCH:  cpu time      0.7307: real time      0.7371
     LOOP+:  cpu time     35.0096: real time     35.3475


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1470
    SETDIJ:  cpu time      1.0183: real time      1.0232
     EDDAV:  cpu time      7.9984: real time      8.0604
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1484: real time      0.1493
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      9.3160: real time      9.3855

 eigenvalue-minimisations  :  4908
 total energy-change (2. order) : 0.8702257E-01  (-0.8841952E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690707 magnetization       0.0038224

  free energy =  -0.182328059261E+04  energy without entropy=  -0.182328059261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1495
    SETDIJ:  cpu time      1.0137: real time      1.0184
    EDDIAG:  cpu time      0.6534: real time      0.6590
  RMM-DIIS:  cpu time      3.2915: real time      3.3201
    ORTHCH:  cpu time      0.1374: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1446: real time      0.1454
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3925: real time      5.4345

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.7176236E-01  (-0.7175843E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6687114 magnetization      -0.0002255

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5063
  0.5063

  free energy =  -0.182335235496E+04  energy without entropy=  -0.182335235496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1478
    SETDIJ:  cpu time      1.0138: real time      1.0185
    EDDIAG:  cpu time      0.6391: real time      0.6445
  RMM-DIIS:  cpu time      3.5713: real time      3.6025
    ORTHCH:  cpu time      0.1380: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1445: real time      0.1454
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6567: real time      5.7012

 eigenvalue-minimisations  :  3646
 total energy-change (2. order) :-0.1276550E-01  (-0.1163700E-01)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6679715 magnetization      -0.0014138

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5705
  0.5705  0.5705

  free energy =  -0.182336512046E+04  energy without entropy=  -0.182336512046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1895: real time      0.1909
    SETDIJ:  cpu time      1.0114: real time      1.0167
    EDDIAG:  cpu time      0.6401: real time      0.6455
  RMM-DIIS:  cpu time      3.1666: real time      3.1946
    ORTHCH:  cpu time      0.1379: real time      0.1393
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1451: real time      0.1459
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.2942: real time      5.3365

 eigenvalue-minimisations  :  3131
 total energy-change (2. order) :-0.2364192E-02  (-0.2284188E-02)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6690280 magnetization      -0.0010454

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.7214  0.7214  0.4662

  free energy =  -0.182336748465E+04  energy without entropy=  -0.182336748465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      1.0132: real time      1.0178
    EDDIAG:  cpu time      0.6410: real time      0.6464
  RMM-DIIS:  cpu time      2.6853: real time      2.7083
    ORTHCH:  cpu time      0.1364: real time      0.1375
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1447: real time      0.1456
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.7703: real time      4.8065

 eigenvalue-minimisations  :  2622
 total energy-change (2. order) :-0.2823383E-03  (-0.2789196E-03)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702033 magnetization      -0.0006820

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  1.0623  1.0623  0.5464  0.5464

  free energy =  -0.182336776699E+04  energy without entropy=  -0.182336776699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1528
    SETDIJ:  cpu time      1.0128: real time      1.0174
    EDDIAG:  cpu time      0.6392: real time      0.6447
  RMM-DIIS:  cpu time      2.3255: real time      2.3459
    ORTHCH:  cpu time      0.1363: real time      0.1374
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2656: real time      4.2990

 eigenvalue-minimisations  :  2199
 total energy-change (2. order) :-0.3850539E-04  (-0.3759629E-04)
 number of electron    1199.9999727 magnetization      -0.0000000
 augmentation part      -31.6702033 magnetization      -0.0006820

  free energy =  -0.182336780550E+04  energy without entropy=  -0.182336780550E+04


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.1197       2 -13.1198       3 -13.1196       4 -13.1187       5 -13.1189
       6 -13.1188       7 -13.1192       8 -13.1196       9 -13.1195      10 -13.1186
      11 -13.1186      12 -13.1190      13 -13.1197      14 -13.1196      15 -13.1198
      16 -13.1195      17 -13.1194      18 -13.1195      19 -13.1189      20 -13.1191
      21 -13.1188      22 -13.1194      23 -13.1197      24 -13.1197      25 -13.1198
      26 -13.1195      27 -13.1196      28 -13.1189      29 -13.1185      30 -13.1187
      31 -13.1194      32 -13.1195      33 -13.1193      34 -13.1195      35 -13.1194
      36 -13.1193      37 -13.1198      38 -13.1196      39 -13.1195      40 -13.1198
      41 -13.1196      42 -13.1194      43 -13.1196      44 -13.1195      45 -13.1195
      46 -13.1197      47 -13.1194      48 -13.1193      49 -13.1194      50 -13.1195
      51 -13.1190      52 -13.1191      53 -13.1196      54 -13.1191      55 -13.1188
      56 -13.1186      57 -13.1190      58 -13.1188      59 -13.1189      60 -13.1187
      61 -13.1193      62 -13.1194      63 -13.1193      64 -13.1194      65 -13.1193
      66 -13.1192      67 -13.1193      68 -13.1194      69 -13.1190      70 -13.1192
      71 -13.1196      72 -13.1193      73 -13.1199      74 -13.1197      75 -13.1196
      76 -13.1198      77 -13.1196      78 -13.1197      79 -13.1194      80 -13.1195
      81 -13.1196      82 -13.1196      83 -13.1195      84 -13.1196      85 -13.1195
      86 -13.1194      87 -13.1195      88 -13.1196      89 -13.1192      90 -13.1195
      91 -13.1189      92 -13.1187      93 -13.1187      94 -13.1189      95 -13.1191
      96 -13.1185      97 -13.1197      98 -13.1196      99 -13.1196     100 -13.1196
     101 -13.1195     102 -13.1193     103 -13.1197     104 -13.1193     105 -13.1193
     106 -13.1197     107 -13.1194     108 -13.1195     109 -13.1195     110 -13.1197
     111 -13.1194     112 -13.1195     113 -13.1197     114 -13.1194     115 -13.1197
     116 -13.1195     117 -13.1195     118 -13.1195     119 -13.1193     120 -13.1194
     121 -13.1190     122 -13.1188     123 -13.1188     124 -13.1195     125 -13.1196
     126 -13.1193     127 -13.1193     128 -13.1194     129 -13.1192     130 -13.1186
     131 -13.1187     132 -13.1187     133 -13.1195     134 -13.1195     135 -13.1193
     136 -13.1197     137 -13.1196     138 -13.1195     139 -13.1188     140 -13.1187
     141 -13.1187     142 -13.1193     143 -13.1195     144 -13.1194     145 -13.1186
     146 -13.1187     147 -13.1189     148 -13.1196     149 -13.1197     150 -13.1195
     151 -64.5039     152 -64.5038     153 -64.5038     154 -64.5024     155 -64.5023
     156 -64.5025     157 -64.5037     158 -64.5037     159 -64.5037     160 -64.5024
     161 -64.5021     162 -64.5024     163 -64.5040     164 -64.5036     165 -64.5039
     166 -64.5022     167 -64.5021     168 -64.5018     169 -64.5024     170 -64.5025
     171 -64.5023     172 -64.5027     173 -64.5026     174 -64.5029     175 -64.5027
     176 -64.5028     177 -64.5024     178 -64.5025     179 -64.5021     180 -64.5022
     181 -64.5028     182 -64.5028     183 -64.5028     184 -64.5028     185 -64.5030
     186 -64.5026     187 -64.5038     188 -64.5039     189 -64.5039     190 -64.5027
     191 -64.5027     192 -64.5027     193 -64.5039     194 -64.5036     195 -64.5038
     196 -64.5029     197 -64.5027     198 -64.5028     199 -64.5033     200 -64.5036
     201 -64.5035     202 -64.5024     203 -64.5028     204 -64.5026     205 -64.5024
     206 -64.5024     207 -64.5023     208 -64.5024     209 -64.5024     210 -64.5023
     211 -64.5019     212 -64.5020     213 -64.5018     214 -64.5027     215 -64.5028
     216 -64.5026     217 -64.5026     218 -64.5026     219 -64.5026     220 -64.5018
     221 -64.5018     222 -64.5020     223 -64.5038     224 -64.5040     225 -64.5037
     226 -64.5040     227 -64.5039     228 -64.5039     229 -64.5020     230 -64.5020
     231 -64.5018     232 -64.5027     233 -64.5031     234 -64.5026     235 -64.5028
     236 -64.5028     237 -64.5028     238 -64.5021     239 -64.5018     240 -64.5021
     241 -64.5024     242 -64.5022     243 -64.5023     244 -64.5025     245 -64.5026
     246 -64.5022     247 -64.5030     248 -64.5031     249 -64.5028     250 -64.5037
     251 -64.5036     252 -64.5037     253 -64.5031     254 -64.5026     255 -64.5025
     256 -64.5038     257 -64.5038     258 -64.5036     259 -64.5027     260 -64.5028
     261 -64.5024     262 -64.5039     263 -64.5038     264 -64.5036     265 -64.5030
     266 -64.5027     267 -64.5028     268 -64.5029     269 -64.5027     270 -64.5026
     271 -64.5024     272 -64.5023     273 -64.5022     274 -64.5028     275 -64.5027
     276 -64.5023     277 -64.5025     278 -64.5026     279 -64.5022     280 -64.5020
     281 -64.5021     282 -64.5022     283 -64.5021     284 -64.5019     285 -64.5021
     286 -64.5038     287 -64.5039     288 -64.5038     289 -64.5023     290 -64.5023
     291 -64.5023     292 -64.5037     293 -64.5036     294 -64.5035     295 -64.5020
     296 -64.5024     297 -64.5022     298 -64.5040     299 -64.5040     300 -64.5040
 
 
 
 E-fermi :   3.0475     XC(G=0): -10.7279     alpha+bet :-10.7496

 Fermi energy:         3.0475121790

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9266      1.00000
      2     -12.5166      1.00000
      3     -12.5165      1.00000
      4     -12.4146      1.00000
      5     -12.4138      1.00000
      6     -12.4138      1.00000
      7     -12.4133      1.00000
      8     -12.4131      1.00000
      9     -12.4131      1.00000
     10     -12.0290      1.00000
     11     -12.0290      1.00000
     12     -12.0283      1.00000
     13     -12.0282      1.00000
     14     -12.0282      1.00000
     15     -12.0282      1.00000
     16     -12.0278      1.00000
     17     -12.0278      1.00000
     18     -12.0275      1.00000
     19     -12.0275      1.00000
     20     -12.0275      1.00000
     21     -12.0275      1.00000
     22     -11.5085      1.00000
     23     -11.5082      1.00000
     24     -11.5081      1.00000
     25     -11.5079      1.00000
     26     -11.5079      1.00000
     27     -11.5077      1.00000
     28     -11.4561      1.00000
     29     -11.4560      1.00000
     30     -11.1929      1.00000
     31     -11.1928      1.00000
     32     -11.1926      1.00000
     33     -11.1925      1.00000
     34     -11.1925      1.00000
     35     -11.1925      1.00000
     36     -11.1923      1.00000
     37     -11.1923      1.00000
     38     -11.1923      1.00000
     39     -11.1923      1.00000
     40     -11.1921      1.00000
     41     -11.1921      1.00000
     42     -11.1722      1.00000
     43     -11.1717      1.00000
     44     -11.1717      1.00000
     45     -11.1708      1.00000
     46     -11.1708      1.00000
     47     -11.1706      1.00000
     48     -11.0516      1.00000
     49     -11.0516      1.00000
     50     -11.0509      1.00000
     51     -11.0509      1.00000
     52     -11.0509      1.00000
     53     -11.0508      1.00000
     54     -11.0505      1.00000
     55     -11.0504      1.00000
     56     -11.0502      1.00000
     57     -11.0502      1.00000
     58     -11.0502      1.00000
     59     -11.0501      1.00000
     60     -10.9033      1.00000
     61     -10.9033      1.00000
     62     -10.9028      1.00000
     63     -10.9028      1.00000
     64     -10.9028      1.00000
     65     -10.9028      1.00000
     66     -10.9019      1.00000
     67     -10.9019      1.00000
     68     -10.9019      1.00000
     69     -10.9019      1.00000
     70     -10.9017      1.00000
     71     -10.9017      1.00000
     72     -10.6895      1.00000
     73     -10.5303      1.00000
     74     -10.5302      1.00000
     75     -10.5302      1.00000
     76     -10.5301      1.00000
     77     -10.5300      1.00000
     78     -10.5298      1.00000
     79     -10.4436      1.00000
     80     -10.4435      1.00000
     81     -10.4433      1.00000
     82     -10.4433      1.00000
     83     -10.4433      1.00000
     84     -10.4432      1.00000
     85     -10.4431      1.00000
     86     -10.4431      1.00000
     87     -10.4430      1.00000
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    722       8.9318      0.00000
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    843      10.6130      0.00000
    844      10.6464      0.00000
    845      10.6600      0.00000
    846      10.6957      0.00000
 Fermi energy:         3.0475121790

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9266      1.00000
      2     -12.5166      1.00000
      3     -12.5166      1.00000
      4     -12.4146      1.00000
      5     -12.4138      1.00000
      6     -12.4138      1.00000
      7     -12.4134      1.00000
      8     -12.4131      1.00000
      9     -12.4131      1.00000
     10     -12.0290      1.00000
     11     -12.0290      1.00000
     12     -12.0283      1.00000
     13     -12.0283      1.00000
     14     -12.0282      1.00000
     15     -12.0282      1.00000
     16     -12.0278      1.00000
     17     -12.0278      1.00000
     18     -12.0275      1.00000
     19     -12.0275      1.00000
     20     -12.0275      1.00000
     21     -12.0275      1.00000
     22     -11.5085      1.00000
     23     -11.5082      1.00000
     24     -11.5082      1.00000
     25     -11.5079      1.00000
     26     -11.5079      1.00000
     27     -11.5078      1.00000
     28     -11.4561      1.00000
     29     -11.4560      1.00000
     30     -11.1929      1.00000
     31     -11.1929      1.00000
     32     -11.1926      1.00000
     33     -11.1926      1.00000
     34     -11.1925      1.00000
     35     -11.1925      1.00000
     36     -11.1923      1.00000
     37     -11.1923      1.00000
     38     -11.1923      1.00000
     39     -11.1923      1.00000
     40     -11.1921      1.00000
     41     -11.1921      1.00000
     42     -11.1723      1.00000
     43     -11.1717      1.00000
     44     -11.1717      1.00000
     45     -11.1708      1.00000
     46     -11.1708      1.00000
     47     -11.1706      1.00000
     48     -11.0516      1.00000
     49     -11.0516      1.00000
     50     -11.0510      1.00000
     51     -11.0509      1.00000
     52     -11.0509      1.00000
     53     -11.0508      1.00000
     54     -11.0505      1.00000
     55     -11.0504      1.00000
     56     -11.0502      1.00000
     57     -11.0502      1.00000
     58     -11.0502      1.00000
     59     -11.0502      1.00000
     60     -10.9033      1.00000
     61     -10.9033      1.00000
     62     -10.9028      1.00000
     63     -10.9028      1.00000
     64     -10.9028      1.00000
     65     -10.9028      1.00000
     66     -10.9020      1.00000
     67     -10.9019      1.00000
     68     -10.9019      1.00000
     69     -10.9019      1.00000
     70     -10.9017      1.00000
     71     -10.9017      1.00000
     72     -10.6895      1.00000
     73     -10.5304      1.00000
     74     -10.5303      1.00000
     75     -10.5303      1.00000
     76     -10.5301      1.00000
     77     -10.5300      1.00000
     78     -10.5298      1.00000
     79     -10.4436      1.00000
     80     -10.4436      1.00000
     81     -10.4433      1.00000
     82     -10.4433      1.00000
     83     -10.4433      1.00000
     84     -10.4433      1.00000
     85     -10.4431      1.00000
     86     -10.4431      1.00000
     87     -10.4431      1.00000
     88     -10.4430      1.00000
     89     -10.4429      1.00000
     90     -10.4428      1.00000
     91     -10.3838      1.00000
     92     -10.3838      1.00000
     93     -10.3837      1.00000
     94     -10.3837      1.00000
     95     -10.3836      1.00000
     96     -10.3836      1.00000
     97     -10.3835      1.00000
     98     -10.3835      1.00000
     99     -10.3834      1.00000
    100     -10.3834      1.00000
    101     -10.3832      1.00000
    102     -10.3832      1.00000
    103     -10.3741      1.00000
    104     -10.3735      1.00000
    105     -10.3734      1.00000
    106     -10.3731      1.00000
    107     -10.3728      1.00000
    108     -10.3728      1.00000
    109     -10.3004      1.00000
    110     -10.3003      1.00000
    111     -10.2999      1.00000
    112     -10.2999      1.00000
    113     -10.2999      1.00000
    114     -10.2998      1.00000
    115     -10.2991      1.00000
    116     -10.2991      1.00000
    117     -10.2990      1.00000
    118     -10.2990      1.00000
    119     -10.2989      1.00000
    120     -10.2989      1.00000
    121     -10.1122      1.00000
    122     -10.1122      1.00000
    123     -10.1121      1.00000
    124     -10.1121      1.00000
    125     -10.1120      1.00000
    126     -10.1120      1.00000
    127     -10.1118      1.00000
    128     -10.1118      1.00000
    129     -10.1118      1.00000
    130     -10.1118      1.00000
    131     -10.1117      1.00000
    132     -10.1116      1.00000
    133      -9.9959      1.00000
    134      -9.9958      1.00000
    135      -9.9958      1.00000
    136      -9.9955      1.00000
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    138      -9.9953      1.00000
    139      -9.9832      1.00000
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    141      -9.9829      1.00000
    142      -9.9827      1.00000
    143      -9.9827      1.00000
    144      -9.9824      1.00000
    145      -9.9626      1.00000
    146      -9.9622      1.00000
    147      -9.9622      1.00000
    148      -9.9614      1.00000
    149      -9.9614      1.00000
    150      -9.9613      1.00000
    151      -4.0559      1.00000
    152      -3.5367      1.00000
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    154      -3.5358      1.00000
    155      -3.5355      1.00000
    156      -3.5353      1.00000
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    168      -3.4943      1.00000
    169      -3.4943      1.00000
    170      -3.4639      1.00000
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    173      -3.4638      1.00000
    174      -3.4638      1.00000
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    177      -3.4635      1.00000
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    180      -3.4635      1.00000
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    182      -3.2791      1.00000
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    185      -3.2790      1.00000
    186      -3.2790      1.00000
    187      -3.2790      1.00000
    188      -3.1289      1.00000
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    190      -3.1289      1.00000
    191      -3.1285      1.00000
    192      -3.1285      1.00000
    193      -3.1285      1.00000
    194      -3.0788      1.00000
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    196      -3.0787      1.00000
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    199      -3.0787      1.00000
    200      -3.0785      1.00000
    201      -3.0784      1.00000
    202      -3.0784      1.00000
    203      -3.0784      1.00000
    204      -3.0784      1.00000
    205      -3.0784      1.00000
    206      -2.8656      1.00000
    207      -2.8653      1.00000
    208      -2.8653      1.00000
    209      -2.8651      1.00000
    210      -2.8651      1.00000
    211      -2.8649      1.00000
    212      -2.8502      1.00000
    213      -2.8502      1.00000
    214      -2.8502      1.00000
    215      -2.8502      1.00000
    216      -2.8501      1.00000
    217      -2.8501      1.00000
    218      -2.8500      1.00000
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    220      -2.8500      1.00000
    221      -2.8500      1.00000
    222      -2.8494      1.00000
    223      -2.8494      1.00000
    224      -2.8268      1.00000
    225      -2.8268      1.00000
    226      -2.8267      1.00000
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    230      -2.8266      1.00000
    231      -2.8266      1.00000
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    236      -2.5459      1.00000
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    238      -2.4083      1.00000
    239      -2.4083      1.00000
    240      -2.4076      1.00000
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    242      -2.4075      1.00000
    243      -2.4075      1.00000
    244      -2.4075      1.00000
    245      -2.4074      1.00000
    246      -2.4072      1.00000
    247      -2.4071      1.00000
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    250      -2.3070      1.00000
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    253      -2.3067      1.00000
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    255      -2.3067      1.00000
    256      -2.1335      1.00000
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    258      -2.1334      1.00000
    259      -2.1334      1.00000
    260      -2.1333      1.00000
    261      -2.1332      1.00000
    262      -2.1233      1.00000
    263      -2.1233      1.00000
    264      -2.1232      1.00000
    265      -2.1232      1.00000
    266      -2.1232      1.00000
    267      -2.1231      1.00000
    268      -2.1230      1.00000
    269      -2.1230      1.00000
    270      -2.1230      1.00000
    271      -2.1230      1.00000
    272      -2.1225      1.00000
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    274      -1.5906      1.00000
    275      -1.5902      1.00000
    276      -1.5902      1.00000
    277      -1.5900      1.00000
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    300      -1.1211      1.00000
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    437       0.6291      1.00000
    438       0.6291      1.00000
    439       0.6292      1.00000
    440       0.6292      1.00000
    441       0.6292      1.00000
    442       0.6294      1.00000
    443       0.6295      1.00000
    444       0.6675      1.00000
    445       0.6676      1.00000
    446       0.6676      1.00000
    447       0.6676      1.00000
    448       0.6676      1.00000
    449       0.6677      1.00000
    450       0.7953      1.00000
    451       0.7953      1.00000
    452       0.7953      1.00000
    453       0.7954      1.00000
    454       0.7960      1.00000
    455       0.7960      1.00000
    456       0.7961      1.00000
    457       0.7961      1.00000
    458       0.7962      1.00000
    459       0.7962      1.00000
    460       0.7962      1.00000
    461       0.7963      1.00000
    462       1.0579      1.00000
    463       1.0581      1.00000
    464       1.0581      1.00000
    465       1.0586      1.00000
    466       1.0586      1.00000
    467       1.0587      1.00000
    468       1.1075      1.00000
    469       1.1075      1.00000
    470       1.1077      1.00000
    471       1.1077      1.00000
    472       1.1077      1.00000
    473       1.1080      1.00000
    474       1.2905      1.00000
    475       1.2905      1.00000
    476       1.2905      1.00000
    477       1.2905      1.00000
    478       1.2906      1.00000
    479       1.2906      1.00000
    480       1.2907      1.00000
    481       1.2908      1.00000
    482       1.2908      1.00000
    483       1.2908      1.00000
    484       1.2910      1.00000
    485       1.2910      1.00000
    486       1.3446      1.00000
    487       1.3446      1.00000
    488       1.3455      1.00000
    489       1.3455      1.00000
    490       1.3456      1.00000
    491       1.3456      1.00000
    492       1.3775      1.00000
    493       1.3776      1.00000
    494       1.3778      1.00000
    495       1.3778      1.00000
    496       1.3778      1.00000
    497       1.3778      1.00000
    498       1.3784      1.00000
    499       1.3784      1.00000
    500       1.3784      1.00000
    501       1.3784      1.00000
    502       1.3784      1.00000
    503       1.3785      1.00000
    504       1.4057      1.00000
    505       1.4057      1.00000
    506       1.4057      1.00000
    507       1.4057      1.00000
    508       1.4059      1.00000
    509       1.4059      1.00000
    510       1.4059      1.00000
    511       1.4059      1.00000
    512       1.4059      1.00000
    513       1.4059      1.00000
    514       1.4062      1.00000
    515       1.4063      1.00000
    516       1.4270      1.00000
    517       1.4271      1.00000
    518       1.4271      1.00000
    519       1.4271      1.00000
    520       1.4272      1.00000
    521       1.4272      1.00000
    522       1.4272      1.00000
    523       1.4272      1.00000
    524       1.4273      1.00000
    525       1.4273      1.00000
    526       1.4275      1.00000
    527       1.4276      1.00000
    528       1.5304      1.00000
    529       1.5304      1.00000
    530       1.5305      1.00000
    531       1.5307      1.00000
    532       1.5307      1.00000
    533       1.5312      1.00000
    534       1.6288      1.00000
    535       1.6288      1.00000
    536       1.6288      1.00000
    537       1.6288      1.00000
    538       1.6289      1.00000
    539       1.6289      1.00000
    540       1.6290      1.00000
    541       1.6290      1.00000
    542       1.6290      1.00000
    543       1.6290      1.00000
    544       1.6294      1.00000
    545       1.6295      1.00000
    546       1.6856      1.00000
    547       1.6857      1.00000
    548       1.6859      1.00000
    549       1.6859      1.00000
    550       1.6859      1.00000
    551       1.6860      1.00000
    552       1.6860      1.00000
    553       1.6860      1.00000
    554       1.6860      1.00000
    555       1.6860      1.00000
    556       1.6860      1.00000
    557       1.6860      1.00000
    558       1.7596      1.00000
    559       1.7596      1.00000
    560       1.8892      1.00000
    561       1.8893      1.00000
    562       1.8893      1.00000
    563       1.8894      1.00000
    564       1.8894      1.00000
    565       1.8896      1.00000
    566       1.9967      1.00000
    567       1.9967      1.00000
    568       1.9967      1.00000
    569       1.9967      1.00000
    570       2.0622      1.00000
    571       2.0622      1.00000
    572       2.0623      1.00000
    573       2.0623      1.00000
    574       2.0624      1.00000
    575       2.0625      1.00000
    576       2.0625      1.00000
    577       2.0625      1.00000
    578       2.0625      1.00000
    579       2.0625      1.00000
    580       2.0628      1.00000
    581       2.0629      1.00000
    582       2.3140      1.00000
    583       2.3145      1.00000
    584       2.3146      1.00000
    585       2.3147      1.00000
    586       2.3150      1.00000
    587       2.3150      1.00000
    588       2.4246      1.00000
    589       2.4246      1.00000
    590       2.4248      1.00000
    591       2.4249      1.00000
    592       2.4249      1.00000
    593       2.4252      1.00000
    594       2.4927      1.00000
    595       2.4927      1.00000
    596       2.4928      1.00000
    597       2.4928      1.00000
    598       2.7203      1.00000
    599       2.7488      1.00000
    600       2.7488      1.00000
    601       4.5204      0.00000
    602       6.2256      0.00000
    603       6.2256      0.00000
    604       6.4314      0.00000
    605       6.4316      0.00000
    606       6.4318      0.00000
    607       6.4318      0.00000
    608       6.4323      0.00000
    609       6.4323      0.00000
    610       6.8954      0.00000
    611       6.9397      0.00000
    612       6.9397      0.00000
    613       6.9401      0.00000
    614       6.9401      0.00000
    615       6.9401      0.00000
    616       6.9402      0.00000
    617       6.9405      0.00000
    618       6.9405      0.00000
    619       6.9405      0.00000
    620       6.9405      0.00000
    621       6.9405      0.00000
    622       6.9405      0.00000
    623       7.0319      0.00000
    624       7.0319      0.00000
    625       7.1691      0.00000
    626       7.1692      0.00000
    627       7.1693      0.00000
    628       7.1694      0.00000
    629       7.1696      0.00000
    630       7.1697      0.00000
    631       7.1697      0.00000
    632       7.1697      0.00000
    633       7.1702      0.00000
    634       7.1702      0.00000
    635       7.1703      0.00000
    636       7.1703      0.00000
    637       7.7514      0.00000
    638       7.7514      0.00000
    639       7.7517      0.00000
    640       7.7517      0.00000
    641       7.7517      0.00000
    642       7.7518      0.00000
    643       7.9210      0.00000
    644       7.9210      0.00000
    645       7.9215      0.00000
    646       7.9215      0.00000
    647       7.9216      0.00000
    648       7.9216      0.00000
    649       7.9219      0.00000
    650       7.9219      0.00000
    651       7.9219      0.00000
    652       7.9220      0.00000
    653       7.9221      0.00000
    654       7.9221      0.00000
    655       8.0182      0.00000
    656       8.0183      0.00000
    657       8.0186      0.00000
    658       8.0187      0.00000
    659       8.0187      0.00000
    660       8.0187      0.00000
    661       8.0188      0.00000
    662       8.0189      0.00000
    663       8.0189      0.00000
    664       8.0189      0.00000
    665       8.0193      0.00000
    666       8.0193      0.00000
    667       8.0713      0.00000
    668       8.0713      0.00000
    669       8.0716      0.00000
    670       8.0716      0.00000
    671       8.0716      0.00000
    672       8.0716      0.00000
    673       8.0718      0.00000
    674       8.0719      0.00000
    675       8.0719      0.00000
    676       8.0719      0.00000
    677       8.0720      0.00000
    678       8.0720      0.00000
    679       8.2435      0.00000
    680       8.2438      0.00000
    681       8.2439      0.00000
    682       8.2441      0.00000
    683       8.2441      0.00000
    684       8.2445      0.00000
    685       8.2543      0.00000
    686       8.2544      0.00000
    687       8.2544      0.00000
    688       8.2546      0.00000
    689       8.2546      0.00000
    690       8.2548      0.00000
    691       8.2778      0.00000
    692       8.2782      0.00000
    693       8.2782      0.00000
    694       8.2785      0.00000
    695       8.2785      0.00000
    696       8.2786      0.00000
    697       8.4347      0.00000
    698       8.4349      0.00000
    699       8.4349      0.00000
    700       8.4350      0.00000
    701       8.4355      0.00000
    702       8.4356      0.00000
    703       8.4383      0.00000
    704       8.4383      0.00000
    705       8.4383      0.00000
    706       8.4384      0.00000
    707       8.4385      0.00000
    708       8.4385      0.00000
    709       8.4386      0.00000
    710       8.4386      0.00000
    711       8.4391      0.00000
    712       8.4391      0.00000
    713       8.4391      0.00000
    714       8.4392      0.00000
    715       8.9305      0.00000
    716       8.9306      0.00000
    717       8.9315      0.00000
    718       8.9316      0.00000
    719       8.9316      0.00000
    720       8.9316      0.00000
    721       8.9317      0.00000
    722       8.9318      0.00000
    723       8.9318      0.00000
    724       8.9318      0.00000
    725       8.9319      0.00000
    726       8.9319      0.00000
    727       9.0379      0.00000
    728       9.0383      0.00000
    729       9.0383      0.00000
    730       9.0386      0.00000
    731       9.0387      0.00000
    732       9.0388      0.00000
    733       9.1840      0.00000
    734       9.1840      0.00000
    735       9.1842      0.00000
    736       9.1842      0.00000
    737       9.1843      0.00000
    738       9.1843      0.00000
    739       9.1845      0.00000
    740       9.1845      0.00000
    741       9.1846      0.00000
    742       9.1847      0.00000
    743       9.1847      0.00000
    744       9.1847      0.00000
    745       9.3109      0.00000
    746       9.3121      0.00000
    747       9.3122      0.00000
    748       9.3123      0.00000
    749       9.3124      0.00000
    750       9.3126      0.00000
    751       9.4993      0.00000
    752       9.4997      0.00000
    753       9.4997      0.00000
    754       9.4999      0.00000
    755       9.5000      0.00000
    756       9.5006      0.00000
    757       9.8127      0.00000
    758       9.8131      0.00000
    759       9.8132      0.00000
    760       9.8133      0.00000
    761       9.8137      0.00000
    762       9.8149      0.00000
    763      10.0858      0.00000
    764      10.0858      0.00000
    765      10.0862      0.00000
    766      10.0862      0.00000
    767      10.0864      0.00000
    768      10.0870      0.00000
    769      10.1149      0.00000
    770      10.1150      0.00000
    771      10.1151      0.00000
    772      10.1152      0.00000
    773      10.1153      0.00000
    774      10.1155      0.00000
    775      10.1157      0.00000
    776      10.1159      0.00000
    777      10.1162      0.00000
    778      10.1165      0.00000
    779      10.1165      0.00000
    780      10.1173      0.00000
    781      10.1597      0.00000
    782      10.1597      0.00000
    783      10.1599      0.00000
    784      10.1600      0.00000
    785      10.1602      0.00000
    786      10.1604      0.00000
    787      10.1607      0.00000
    788      10.1608      0.00000
    789      10.1610      0.00000
    790      10.1614      0.00000
    791      10.1623      0.00000
    792      10.1626      0.00000
    793      10.2829      0.00000
    794      10.2863      0.00000
    795      10.2921      0.00000
    796      10.2940      0.00000
    797      10.2958      0.00000
    798      10.2981      0.00000
    799      10.3022      0.00000
    800      10.3089      0.00000
    801      10.3120      0.00000
    802      10.3185      0.00000
    803      10.3214      0.00000
    804      10.3249      0.00000
    805      10.3289      0.00000
    806      10.3371      0.00000
    807      10.3507      0.00000
    808      10.3611      0.00000
    809      10.3759      0.00000
    810      10.3859      0.00000
    811      10.3985      0.00000
    812      10.3995      0.00000
    813      10.4109      0.00000
    814      10.4128      0.00000
    815      10.4285      0.00000
    816      10.4390      0.00000
    817      10.4428      0.00000
    818      10.4509      0.00000
    819      10.4571      0.00000
    820      10.4727      0.00000
    821      10.4802      0.00000
    822      10.4840      0.00000
    823      10.4897      0.00000
    824      10.4941      0.00000
    825      10.4947      0.00000
    826      10.4999      0.00000
    827      10.5031      0.00000
    828      10.5043      0.00000
    829      10.5081      0.00000
    830      10.5116      0.00000
    831      10.5136      0.00000
    832      10.5156      0.00000
    833      10.5180      0.00000
    834      10.5241      0.00000
    835      10.5252      0.00000
    836      10.5327      0.00000
    837      10.5362      0.00000
    838      10.5418      0.00000
    839      10.5475      0.00000
    840      10.5601      0.00000
    841      10.5655      0.00000
    842      10.5706      0.00000
    843      10.5984      0.00000
    844      10.6150      0.00000
    845      10.6565      0.00000
    846      10.6617      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  5.503   6.572  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  6.572   7.839  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   1.274   0.000  -0.000   2.130   0.000  -0.000
  0.000   0.000   0.000   1.274   0.000   0.000   2.130   0.000
 -0.000  -0.000  -0.000   0.000   1.274  -0.000   0.000   2.130
 -0.000  -0.000   2.130   0.000  -0.000   3.577   0.000  -0.000
  0.000   0.000   0.000   2.130   0.000   0.000   3.577   0.000
 -0.000  -0.000  -0.000   0.000   2.130  -0.000   0.000   3.577
 -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.001
  0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000
 -0.001  -0.001   0.000   0.002   0.000   0.000   0.002   0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
  5.503   6.572  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  6.572   7.839  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   1.274   0.000  -0.000   2.130   0.000  -0.000
  0.000   0.000   0.000   1.274   0.000   0.000   2.130   0.000
 -0.000  -0.000  -0.000   0.000   1.274  -0.000   0.000   2.130
 -0.000  -0.000   2.130   0.000  -0.000   3.577   0.000  -0.000
  0.000   0.000   0.000   2.130   0.000   0.000   3.577   0.000
 -0.000  -0.000  -0.000   0.000   2.130  -0.000   0.000   3.577
 -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.001
  0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000
 -0.001  -0.001   0.000   0.002   0.000   0.000   0.002   0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  7.300  -3.738  -0.001  -0.004  -0.001   0.000   0.002   0.000  -0.000   0.000  -0.013   0.000  -0.000
 -3.738   2.079   0.001   0.006   0.001  -0.000  -0.002  -0.000   0.000  -0.000   0.004  -0.000   0.000
 -0.001   0.001   3.737   0.000  -0.001  -1.023  -0.000   0.000  -0.000  -0.291   0.000   0.000   0.423
 -0.004   0.006   0.000   3.653   0.001  -0.000  -0.999  -0.000   0.000  -0.000   0.505  -0.000   0.000
 -0.001   0.001  -0.001   0.001   3.736   0.000  -0.000  -1.022   0.423   0.000   0.000  -0.291  -0.000
  0.000  -0.000  -1.023  -0.000   0.000   0.295   0.000  -0.000   0.000   0.077  -0.000  -0.000  -0.112
  0.002  -0.002  -0.000  -0.999  -0.000   0.000   0.288   0.000  -0.000   0.000  -0.133   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -1.022  -0.000   0.000   0.295  -0.112  -0.000  -0.000   0.077   0.000
 -0.000   0.000  -0.000   0.000   0.423   0.000  -0.000  -0.112   0.116   0.000   0.000  -0.043   0.000
  0.000  -0.000  -0.291  -0.000   0.000   0.077   0.000  -0.000   0.000   0.081   0.000  -0.000  -0.043
 -0.013   0.004   0.000   0.505   0.000  -0.000  -0.133  -0.000   0.000   0.000   0.146   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.291  -0.000   0.000   0.077  -0.043  -0.000   0.000   0.081   0.000
 -0.000   0.000   0.423   0.000  -0.000  -0.112  -0.000   0.000   0.000  -0.043   0.000   0.000   0.116
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.503  56.092 968.243



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.000  -0.001
 
    CHARGE:  cpu time      0.1421: real time      0.1430
    FORLOC:  cpu time      0.0492: real time      0.0493
    FORNL :  cpu time      1.7494: real time      1.7631
    FORCOR:  cpu time      1.2216: real time      1.2275
    FORHAR:  cpu time      0.0632: real time      0.0635
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3530.63
      direct lattice vectors                 reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.220E-01 -.140E-01 -.938E+00   0.252E-01 0.156E-01 0.915E+00   -.171E-02 -.635E-03 0.205E-01   0.227E-03 0.136E-03 0.164E-03
   -.256E-01 -.167E-01 -.938E+00   0.284E-01 0.181E-01 0.916E+00   -.157E-02 -.361E-03 0.204E-01   0.110E-03 0.657E-04 -.123E-03
   -.245E-01 -.125E-01 -.936E+00   0.276E-01 0.143E-01 0.913E+00   -.163E-02 -.105E-02 0.199E-01   -.200E-04 0.159E-03 -.169E-03
   -.171E-01 0.641E-02 -.929E+00   0.148E-01 -.663E-02 0.907E+00   0.168E-02 -.273E-02 0.213E-01   -.124E-04 0.153E-03 -.186E-03
   -.165E-01 0.109E-01 -.935E+00   0.141E-01 -.104E-01 0.912E+00   0.858E-03 -.312E-02 0.220E-01   -.598E-04 -.123E-03 -.209E-03
   -.173E-01 0.102E-01 -.932E+00   0.150E-01 -.991E-02 0.910E+00   0.142E-02 -.380E-02 0.217E-01   -.692E-04 0.309E-04 0.235E-03
   -.166E-01 0.121E-01 -.937E+00   0.170E-01 -.122E-01 0.915E+00   0.158E-02 -.112E-02 0.236E-01   -.725E-04 -.268E-04 -.990E-04
   -.197E-01 0.115E-01 -.938E+00   0.199E-01 -.114E-01 0.916E+00   0.160E-02 -.531E-03 0.237E-01   0.246E-04 -.679E-04 -.283E-03
   -.146E-01 0.119E-01 -.938E+00   0.155E-01 -.122E-01 0.916E+00   0.631E-03 -.120E-02 0.238E-01   -.220E-03 0.304E-03 0.446E-03
   -.138E-01 0.120E-01 -.937E+00   0.126E-01 -.969E-02 0.914E+00   0.257E-02 0.880E-04 0.228E-01   -.729E-04 -.221E-03 0.203E-03
   -.134E-01 0.968E-02 -.937E+00   0.121E-01 -.768E-02 0.915E+00   0.294E-02 0.493E-04 0.223E-01   0.415E-03 -.707E-04 -.188E-03
   -.164E-01 0.801E-02 -.935E+00   0.154E-01 -.600E-02 0.913E+00   0.344E-02 0.705E-03 0.222E-01   -.367E-03 -.146E-03 0.391E-04
   -.339E-02 0.242E-01 -.936E+00   0.291E-02 -.282E-01 0.913E+00   0.266E-03 0.206E-02 0.200E-01   0.148E-03 -.495E-04 0.420E-03
   -.287E-02 0.307E-01 -.937E+00   0.230E-02 -.339E-01 0.914E+00   0.648E-03 0.100E-02 0.202E-01   0.253E-03 -.317E-03 -.160E-03
   0.284E-02 0.307E-01 -.938E+00   -.229E-02 -.342E-01 0.915E+00   -.354E-03 0.125E-02 0.200E-01   -.261E-03 0.237E-03 0.140E-03
   -.208E-01 0.143E-01 -.939E+00   0.224E-01 -.150E-01 0.918E+00   -.128E-02 0.156E-03 0.227E-01   -.627E-04 -.872E-04 0.260E-03
   -.162E-01 0.118E-01 -.937E+00   0.182E-01 -.128E-01 0.917E+00   -.207E-02 0.587E-03 0.224E-01   -.356E-04 -.177E-03 -.961E-04
   -.197E-01 0.135E-01 -.936E+00   0.213E-01 -.143E-01 0.916E+00   -.134E-02 0.415E-03 0.218E-01   0.250E-03 0.866E-04 0.117E-04
   -.233E-02 -.143E-01 -.934E+00   0.153E-02 0.125E-01 0.912E+00   -.188E-02 0.230E-02 0.220E-01   -.402E-03 0.120E-03 -.773E-04
   -.174E-02 -.218E-01 -.936E+00   0.709E-03 0.194E-01 0.914E+00   -.179E-02 0.297E-02 0.225E-01   -.124E-03 -.275E-04 -.577E-04
   -.364E-02 -.179E-01 -.938E+00   0.228E-02 0.161E-01 0.915E+00   -.166E-02 0.272E-02 0.225E-01   0.272E-04 -.154E-03 0.595E-04
   -.198E-02 0.359E-03 -.930E+00   0.126E-02 -.798E-03 0.910E+00   -.438E-03 -.572E-03 0.190E-01   -.410E-03 0.148E-03 -.331E-03
   -.174E-02 -.699E-03 -.932E+00   0.921E-03 0.372E-03 0.912E+00   -.167E-03 -.391E-04 0.188E-01   0.463E-04 -.510E-04 -.263E-03
   -.462E-02 -.128E-02 -.930E+00   0.378E-02 0.120E-02 0.909E+00   0.164E-03 -.171E-03 0.184E-01   -.868E-04 -.359E-03 0.345E-03
   -.328E-02 0.199E-02 -.927E+00   0.321E-02 -.108E-02 0.907E+00   0.418E-03 0.644E-03 0.184E-01   -.397E-03 0.266E-03 -.186E-04
   0.180E-02 0.227E-02 -.933E+00   -.191E-02 -.146E-02 0.913E+00   -.184E-03 0.940E-03 0.192E-01   0.336E-03 0.306E-03 -.110E-03
   0.937E-03 0.105E-03 -.931E+00   -.117E-02 0.807E-04 0.910E+00   -.718E-04 0.664E-03 0.184E-01   0.503E-03 0.471E-03 0.688E-04
   0.163E-01 0.466E-02 -.935E+00   -.151E-01 -.328E-02 0.913E+00   -.365E-02 0.142E-02 0.226E-01   0.118E-03 0.180E-03 0.313E-03
   0.134E-01 0.802E-02 -.937E+00   -.123E-01 -.624E-02 0.915E+00   -.339E-02 0.616E-03 0.226E-01   -.642E-04 -.120E-03 -.356E-03
   0.166E-01 0.116E-01 -.936E+00   -.153E-01 -.914E-02 0.913E+00   -.325E-02 -.106E-03 0.219E-01   0.135E-03 -.539E-03 0.988E-04
   -.240E-01 -.150E-01 -.942E+00   0.222E-01 0.173E-01 0.920E+00   0.717E-03 0.343E-03 0.228E-01   -.215E-03 0.931E-04 0.794E-04
   -.198E-01 -.648E-02 -.940E+00   0.183E-01 0.970E-02 0.918E+00   -.310E-03 -.876E-03 0.223E-01   -.415E-03 -.136E-03 -.286E-04
   -.204E-01 -.121E-01 -.940E+00   0.188E-01 0.149E-01 0.918E+00   0.387E-03 0.104E-03 0.225E-01   0.278E-04 -.274E-03 0.128E-03
   0.313E-02 0.180E-01 -.941E+00   -.586E-02 -.183E-01 0.919E+00   -.206E-03 0.928E-03 0.222E-01   0.260E-04 -.105E-03 0.198E-03
   -.170E-02 0.213E-01 -.937E+00   -.170E-02 -.214E-01 0.916E+00   0.310E-03 0.404E-03 0.225E-01   0.199E-03 0.185E-03 0.240E-03
   0.315E-02 0.196E-01 -.940E+00   -.602E-02 -.200E-01 0.919E+00   -.454E-03 0.374E-03 0.225E-01   0.176E-03 0.168E-03 -.550E-04
   0.282E-02 -.143E-01 -.933E+00   -.243E-02 0.157E-01 0.912E+00   -.356E-03 0.654E-03 0.227E-01   -.200E-03 -.212E-03 -.187E-03
   0.140E-02 -.226E-01 -.939E+00   -.114E-02 0.231E-01 0.917E+00   0.199E-03 0.186E-02 0.238E-01   0.887E-04 -.142E-03 0.205E-03
   0.102E-02 -.198E-01 -.938E+00   -.121E-02 0.206E-01 0.917E+00   -.274E-03 0.141E-02 0.235E-01   0.319E-03 -.117E-03 -.129E-03
   0.106E-02 -.308E-02 -.931E+00   -.466E-03 0.236E-02 0.911E+00   0.703E-03 -.397E-04 0.192E-01   0.117E-03 0.622E-04 -.933E-04
   0.267E-02 0.379E-02 -.934E+00   -.189E-02 -.394E-02 0.913E+00   0.516E-03 -.111E-02 0.190E-01   0.252E-03 0.923E-04 -.398E-05
   0.277E-02 0.235E-02 -.933E+00   -.242E-02 -.227E-02 0.912E+00   0.332E-03 -.548E-03 0.189E-01   0.566E-03 -.113E-03 0.277E-03
   0.191E-01 0.126E-01 -.939E+00   -.194E-01 -.128E-01 0.917E+00   -.146E-02 -.138E-02 0.242E-01   0.507E-04 0.202E-03 0.800E-04
   0.173E-01 0.848E-02 -.942E+00   -.178E-01 -.892E-02 0.919E+00   -.204E-02 -.662E-03 0.241E-01   -.143E-03 0.833E-04 0.124E-03
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   0.237E-02 0.181E-01 0.612E+00   -.239E-02 -.207E-01 -.927E+00   -.593E-03 0.116E-02 0.315E+00   0.343E-03 0.898E-03 0.196E-03
   -.135E-02 -.285E-01 0.617E+00   0.442E-02 0.282E-01 -.923E+00   -.457E-02 0.114E-02 0.307E+00   0.442E-03 0.544E-03 -.987E-03
   -.135E-02 -.297E-01 0.610E+00   0.530E-02 0.297E-01 -.917E+00   -.559E-02 0.118E-02 0.307E+00   0.403E-03 0.350E-03 0.114E-03
   -.532E-02 -.260E-01 0.611E+00   0.984E-02 0.268E-01 -.918E+00   -.443E-02 0.657E-03 0.307E+00   -.417E-03 -.245E-03 0.779E-03
   0.261E-01 0.162E-01 0.615E+00   -.247E-01 -.200E-01 -.921E+00   -.372E-02 0.367E-02 0.307E+00   0.136E-03 0.220E-03 -.207E-03
   0.173E-01 0.177E-01 0.609E+00   -.155E-01 -.212E-01 -.916E+00   -.199E-02 0.344E-02 0.307E+00   -.546E-03 0.500E-04 0.332E-03
   0.201E-01 0.167E-01 0.612E+00   -.182E-01 -.200E-01 -.921E+00   -.244E-02 0.352E-02 0.307E+00   -.580E-03 0.293E-04 0.121E-02
   -.164E-01 -.134E-01 0.611E+00   0.153E-01 0.118E-01 -.912E+00   0.853E-03 0.234E-02 0.301E+00   0.859E-03 -.875E-04 -.755E-03
   -.134E-01 -.884E-02 0.605E+00   0.134E-01 0.630E-02 -.907E+00   0.205E-03 0.167E-02 0.302E+00   0.394E-03 0.700E-03 0.415E-03
   -.145E-01 -.125E-01 0.604E+00   0.144E-01 0.108E-01 -.906E+00   0.769E-03 0.159E-02 0.302E+00   0.276E-04 0.467E-03 0.603E-03
   0.177E-02 -.293E-02 0.603E+00   -.201E-02 -.762E-03 -.909E+00   -.675E-03 0.465E-02 0.307E+00   0.290E-03 -.410E-03 -.215E-03
   0.608E-02 -.395E-02 0.604E+00   -.550E-02 -.103E-03 -.911E+00   -.239E-03 0.573E-02 0.307E+00   -.890E-03 -.960E-03 0.615E-03
   0.535E-03 0.176E-02 0.601E+00   -.170E-02 -.540E-02 -.908E+00   0.490E-04 0.392E-02 0.307E+00   0.714E-03 -.286E-03 0.107E-02
   0.460E-02 0.511E-02 0.605E+00   0.286E-03 -.316E-02 -.912E+00   -.417E-02 -.317E-02 0.307E+00   -.114E-02 0.694E-03 0.506E-03
   0.539E-02 -.322E-02 0.600E+00   -.147E-02 0.369E-02 -.907E+00   -.490E-02 -.231E-02 0.307E+00   0.709E-04 0.180E-02 0.993E-03
   -.468E-03 0.658E-03 0.606E+00   0.286E-02 0.220E-02 -.912E+00   -.396E-02 -.198E-02 0.307E+00   0.113E-02 -.682E-03 0.203E-03
   0.268E-02 0.153E-01 0.606E+00   -.119E-02 -.140E-01 -.907E+00   -.145E-02 -.835E-03 0.302E+00   -.146E-04 -.599E-03 -.727E-03
   -.263E-02 0.231E-01 0.600E+00   0.419E-02 -.224E-01 -.901E+00   -.612E-03 -.272E-02 0.302E+00   -.109E-03 0.473E-03 0.558E-03
   -.135E-02 0.130E-01 0.605E+00   0.322E-02 -.123E-01 -.906E+00   -.735E-03 -.523E-03 0.302E+00   -.403E-03 -.131E-03 -.155E-03
   0.229E-01 -.102E-01 0.612E+00   -.184E-01 0.926E-02 -.917E+00   -.250E-02 0.197E-02 0.305E+00   -.957E-03 -.129E-02 0.740E-03
   0.216E-01 -.175E-01 0.612E+00   -.176E-01 0.160E-01 -.917E+00   -.236E-02 0.225E-02 0.304E+00   -.669E-03 -.292E-03 0.682E-03
   0.286E-01 -.104E-01 0.610E+00   -.248E-01 0.841E-02 -.914E+00   -.389E-02 0.145E-02 0.306E+00   -.329E-04 -.176E-03 -.643E-03
   0.638E-03 -.439E-01 0.611E+00   -.967E-03 0.540E-01 -.921E+00   -.182E-03 -.114E-01 0.311E+00   0.316E-03 0.229E-03 0.103E-03
   -.107E-02 -.488E-01 0.613E+00   0.144E-02 0.602E-01 -.924E+00   0.125E-03 -.105E-01 0.311E+00   -.523E-04 -.901E-03 0.242E-04
   0.360E-03 -.460E-01 0.613E+00   -.318E-03 0.564E-01 -.924E+00   -.354E-03 -.106E-01 0.311E+00   0.171E-03 -.350E-03 0.351E-03
   0.112E-01 -.127E-01 0.609E+00   -.120E-01 0.106E-01 -.910E+00   -.680E-03 0.198E-02 0.301E+00   0.909E-03 0.461E-03 -.115E-04
   0.132E-01 -.756E-02 0.607E+00   -.119E-01 0.618E-02 -.908E+00   -.935E-03 0.124E-02 0.302E+00   -.448E-03 0.182E-03 -.239E-03
   0.162E-01 -.116E-01 0.607E+00   -.160E-01 0.929E-02 -.908E+00   -.690E-03 0.142E-02 0.302E+00   -.659E-03 0.934E-03 -.171E-03
   0.242E-01 -.977E-02 0.617E+00   -.271E-01 0.116E-01 -.931E+00   -.603E-03 -.636E-03 0.314E+00   0.144E-02 -.697E-03 0.824E-04
   0.179E-01 -.838E-02 0.617E+00   -.188E-01 0.959E-02 -.931E+00   0.407E-03 -.433E-03 0.314E+00   -.164E-04 -.581E-03 -.357E-03
   0.177E-01 -.102E-01 0.616E+00   -.180E-01 0.914E-02 -.930E+00   0.130E-02 -.643E-03 0.314E+00   -.111E-02 0.154E-02 0.571E-03
   0.192E-01 -.566E-02 0.604E+00   -.170E-01 0.680E-02 -.905E+00   -.195E-02 -.535E-03 0.302E+00   -.797E-03 -.107E-03 0.259E-03
   0.191E-01 -.135E-01 0.603E+00   -.183E-01 0.138E-01 -.903E+00   -.219E-02 0.706E-03 0.302E+00   0.259E-03 0.447E-04 -.519E-03
   0.121E-01 -.701E-02 0.606E+00   -.106E-01 0.754E-02 -.907E+00   -.107E-02 -.513E-03 0.301E+00   -.471E-03 0.236E-03 0.350E-03
   0.356E-01 0.166E-01 0.610E+00   -.453E-01 -.210E-01 -.920E+00   0.989E-02 0.605E-02 0.311E+00   0.842E-03 -.177E-03 0.287E-03
   0.455E-01 0.242E-01 0.614E+00   -.543E-01 -.289E-01 -.925E+00   0.858E-02 0.528E-02 0.311E+00   -.138E-03 -.284E-03 0.297E-04
   0.433E-01 0.240E-01 0.609E+00   -.504E-01 -.304E-01 -.920E+00   0.946E-02 0.489E-02 0.311E+00   -.171E-02 0.143E-02 0.311E-03
 -----------------------------------------------------------------------------------------------
   -.626E-02 0.272E-02 -.492E+02   0.596E-12 -.157E-12 -.222E-12   -.168E-02 -.572E-02 0.493E+02   0.709E-02 0.314E-02 -.563E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.60931      0.92915      5.24038         0.001688      0.001142     -0.002197
      1.60931      0.92913     10.48521         0.001354      0.001163     -0.002366
      1.60932      0.92914     15.73006         0.001463      0.000968     -0.002794
      3.21938      3.71734      5.24056        -0.000690     -0.002792     -0.000617
      3.21938      3.71732     10.48539        -0.001614     -0.002763     -0.000389
      3.21937      3.71734     15.73024        -0.000928     -0.003483     -0.000512
      4.82887      6.50545      5.24010         0.001966     -0.001272      0.001611
      4.82887      6.50542     10.48492         0.001885     -0.000506      0.001848
      4.82886      6.50545     15.72977         0.001297     -0.001211      0.001763
      6.43870      9.29336      5.24055         0.001374      0.002216      0.000223
      6.43868      9.29335     10.48540         0.002143      0.001970     -0.000396
      6.43869      9.29334     15.73024         0.001995      0.002567     -0.000299
      8.04830     12.08179      5.24037        -0.000067     -0.001957     -0.002320
      8.04829     12.08179     10.48523         0.000328     -0.002528     -0.002503
      8.04829     12.08180     15.73006        -0.000072     -0.002051     -0.002824
      3.21921     -1.85860      5.24043         0.000308     -0.000652      0.002247
      3.21921     -1.85861     10.48526        -0.000015     -0.000596      0.002281
      3.21921     -1.85862     15.73010         0.000477     -0.000315      0.001548
      4.82897      0.92940      5.24056        -0.003078      0.000658     -0.000426
      4.82897      0.92939     10.48540        -0.002947      0.000597      0.000041
      4.82898      0.92940     15.73024        -0.003000      0.000752     -0.000293
      6.43870      3.71738      5.24013        -0.001563     -0.000863     -0.001134
      6.43869      3.71738     10.48496        -0.000942     -0.000418     -0.001297
      6.43869      3.71739     15.72981        -0.000755     -0.000610     -0.001810
      8.04828      6.50529      5.24012        -0.000040      0.001812     -0.001275
      8.04830      6.50529     10.48495         0.000044      0.002065     -0.000948
      8.04829      6.50530     15.72980         0.000196      0.001321     -0.002007
      9.65791      9.29334      5.24056        -0.002333      0.002986      0.000407
      9.65790      9.29334     10.48540        -0.002341      0.002276     -0.000024
      9.65790      9.29335     15.73024        -0.001788      0.001770     -0.000792
      4.82894     -4.64691      5.24022        -0.001377      0.002667      0.001063
      4.82896     -4.64691     10.48505        -0.002220      0.002210      0.000831
      4.82893     -4.64690     15.72992        -0.001229      0.002560      0.000610
      6.43880     -1.85855      5.24023        -0.002912      0.000598      0.000272
      6.43881     -1.85854     10.48506        -0.002886      0.000434      0.001274
      6.43880     -1.85853     15.72990        -0.003150      0.000134      0.000667
      8.04828      0.92919      5.24009        -0.000162      0.001773      0.001172
      8.04828      0.92920     10.48492         0.000548      0.002198      0.001804
      8.04829      0.92920     15.72975        -0.000146      0.002006      0.001477
      9.65790      3.71738      5.24012         0.001414     -0.000692     -0.000911
      9.65789      3.71737     10.48495         0.001552     -0.001168     -0.001298
      9.65789      3.71738     15.72981         0.001248     -0.000579     -0.001599
     11.26771      6.50543      5.24007        -0.001718     -0.001429      0.002529
     11.26775      6.50542     10.48493        -0.002703     -0.001020      0.001767
     11.26773      6.50542     15.72979        -0.002035     -0.001015      0.000974
      6.43843     -7.43462      5.24021         0.001291     -0.002713      0.000955
      6.43843     -7.43464     10.48505         0.001517     -0.002580      0.001214
      6.43842     -7.43463     15.72991         0.001609     -0.002555      0.000220
      8.04829     -4.64669      5.24021         0.000286      0.000186     -0.006909
      8.04829     -4.64670     10.48502         0.000182      0.000240     -0.005967
      8.04828     -4.64668     15.72987         0.000460     -0.000115     -0.006860
      9.65777     -1.85854      5.24021         0.003587     -0.000090      0.001026
      9.65778     -1.85855     10.48506         0.003176     -0.000025      0.001167
      9.65778     -1.85855     15.72989         0.002956     -0.000218      0.001020
     11.26760      0.92941      5.24056         0.003230      0.000019     -0.000149
     11.26761      0.92939     10.48541         0.002570      0.000892     -0.000641
     11.26761      0.92939     15.73024         0.002987      0.000483     -0.000418
     12.87722      3.71732      5.24056         0.001087     -0.003058     -0.000339
     12.87722      3.71732     10.48540         0.000772     -0.003129     -0.000388
     12.87722      3.71732     15.73024         0.000956     -0.002641     -0.000480
      8.04830    -10.22283      5.24042         0.000162      0.000458      0.002190
      8.04830    -10.22284     10.48525        -0.000279      0.000262      0.002360
      8.04830    -10.22284     15.73010         0.000183      0.000704      0.001892
      9.65816     -7.43462      5.24021        -0.000665     -0.002740      0.001114
      9.65816     -7.43462     10.48506        -0.001080     -0.002937      0.000973
      9.65814     -7.43462     15.72990        -0.001270     -0.002477      0.000819
     11.26765     -4.64690      5.24022         0.001884      0.002562      0.000701
     11.26765     -4.64692     10.48506         0.001958      0.002478      0.000847
     11.26764     -4.64691     15.72990         0.001486      0.002560      0.001065
     12.87739     -1.85861      5.24042        -0.000812     -0.000727      0.001866
     12.87738     -1.85862     10.48525        -0.000697     -0.000120      0.002252
     12.87739     -1.85861     15.73010        -0.000761     -0.000071      0.002531
     14.48728      0.92915      5.24039        -0.001967      0.000614     -0.003036
     14.48728      0.92913     10.48522        -0.002060      0.000973     -0.002042
     14.48728      0.92914     15.73007        -0.001663      0.001147     -0.002727
      1.60931     -0.92913      2.61795         0.002145     -0.000800     -0.002335
      1.60932     -0.92914      7.86279         0.001254     -0.001185     -0.002383
      1.60930     -0.92913     13.10762         0.002219     -0.001383     -0.002347
      3.21921      1.85862      2.61800        -0.000002      0.000119      0.002316
      3.21921      1.85861      7.86283         0.000126      0.000615      0.001902
      3.21919      1.85862     13.10769         0.000518      0.000123      0.002070
      4.82897      4.64691      2.61781        -0.002393     -0.002401      0.001211
      4.82895      4.64691      7.86264        -0.001964     -0.002312      0.000319
      4.82895      4.64688     13.10748        -0.002222     -0.001649      0.000947
      6.43844      7.43464      2.61780         0.001198      0.002862      0.001072
      6.43844      7.43462      7.86264         0.000842      0.003185      0.000643
      6.43843      7.43462     13.10748         0.001341      0.002405      0.000844
      8.04830     10.22285      2.61800         0.000347     -0.000797      0.002458
      8.04829     10.22285      7.86285         0.000094     -0.001016      0.002445
      8.04828     10.22284     13.10768         0.000051     -0.000844      0.001746
      3.21937     -3.71732      2.61814        -0.000357      0.003046     -0.000322
      3.21937     -3.71732      7.86299        -0.001051      0.002413      0.000007
      3.21936     -3.71733     13.10782        -0.001227      0.002966     -0.000174
      4.82896     -0.92939      2.61815        -0.002324     -0.000799     -0.000809
      4.82898     -0.92939      7.86299        -0.003301     -0.001183     -0.000164
      4.82897     -0.92940     13.10783        -0.002878     -0.001273     -0.000159
      6.43881      1.85854      2.61782        -0.003193     -0.000290      0.001061
      6.43880      1.85855      7.86265        -0.003317     -0.000645      0.000342
      6.43879      1.85854     13.10749        -0.002637     -0.000643      0.000733
      8.04830      4.64670      2.61778        -0.000171     -0.000564     -0.006661
      8.04830      4.64668      7.86261        -0.000136      0.000206     -0.006508
      8.04830      4.64667     13.10746         0.000235      0.000473     -0.006484
      9.65816      7.43462      2.61781        -0.001366      0.002911      0.000847
      9.65813      7.43460      7.86265        -0.000636      0.003034      0.000807
      9.65816      7.43461     13.10749        -0.001442      0.002820      0.000701
      4.82886     -6.50543      2.61768         0.001875      0.001173      0.001735
      4.82886     -6.50543      7.86249         0.001671      0.000508      0.001744
      4.82886     -6.50545     13.10735         0.001893      0.001339      0.001564
      6.43869     -3.71737      2.61771        -0.000644      0.000266     -0.001546
      6.43870     -3.71738      7.86254        -0.001501      0.000171     -0.001445
      6.43868     -3.71740     13.10738        -0.000979      0.001137     -0.001036
      8.04828     -0.92920      2.61767         0.000474     -0.002935      0.001259
      8.04829     -0.92921      7.86251         0.000734     -0.002224      0.001755
      8.04830     -0.92921     13.10734        -0.000282     -0.002884      0.001939
      9.65778      1.85854      2.61780         0.002886     -0.000181      0.000702
      9.65776      1.85853      7.86263         0.003282     -0.000236      0.000952
      9.65777      1.85853     13.10749         0.003065     -0.000160      0.000287
     11.26766      4.64689      2.61781         0.002068     -0.002302      0.000817
     11.26764      4.64689      7.86264         0.002109     -0.002397      0.000582
     11.26764      4.64689     13.10748         0.002117     -0.002386      0.001029
      6.43870     -9.29335      2.61815         0.002327     -0.002286     -0.000313
      6.43868     -9.29334      7.86296         0.002395     -0.002364     -0.000179
      6.43868     -9.29335     13.10781         0.002234     -0.002315     -0.000070
      8.04829     -6.50530      2.61770         0.000301     -0.000949     -0.001485
      8.04830     -6.50531      7.86253        -0.000111     -0.001648     -0.001231
      8.04828     -6.50530     13.10737         0.000451     -0.001590     -0.001140
      9.65790     -3.71739      2.61769         0.001556      0.000861     -0.001065
      9.65788     -3.71739      7.86255         0.001868      0.000893     -0.001406
      9.65790     -3.71740     13.10737         0.001417      0.000585     -0.000505
     11.26761     -0.92939      2.61814         0.002618     -0.001075      0.000273
     11.26760     -0.92939      7.86298         0.003136     -0.000843     -0.000756
     11.26761     -0.92940     13.10781         0.002419     -0.000845     -0.000047
     12.87739      1.85862      2.61800        -0.000797      0.000196      0.002264
     12.87737      1.85860      7.86285        -0.000584      0.000748      0.002073
     12.87736      1.85862     13.10769        -0.000321     -0.000115      0.001812
      8.04830    -12.08179      2.61795        -0.000289      0.002327     -0.002399
      8.04829    -12.08179      7.86279         0.000231      0.002370     -0.002475
      8.04828    -12.08179     13.10764        -0.000124      0.002082     -0.002285
      9.65792     -9.29334      2.61814        -0.002272     -0.002122     -0.000322
      9.65791     -9.29334      7.86297        -0.002209     -0.002436      0.000117
      9.65790     -9.29336     13.10781        -0.002609     -0.001804     -0.000014
     11.26773     -6.50545      2.61766        -0.001829      0.001765      0.001982
     11.26774     -6.50544      7.86251        -0.002189      0.001547      0.001807
     11.26772     -6.50544     13.10735        -0.002532      0.001194      0.002049
     12.87723     -3.71732      2.61814         0.000228      0.003057     -0.000100
     12.87722     -3.71732      7.86298         0.000602      0.002785     -0.000585
     12.87722     -3.71733     13.10782         0.000542      0.002785     -0.000186
     14.48728     -0.92914      2.61797        -0.002099     -0.000876     -0.002669
     14.48728     -0.92914      7.86279        -0.001831     -0.001381     -0.002520
     14.48727     -0.92915     13.10764        -0.001717     -0.000894     -0.002445
      1.60958      0.92934      1.97125         0.000545     -0.000418      0.000762
      1.60964      0.92932      7.21612        -0.000622     -0.000135      0.000242
      1.60960      0.92932     12.46095         0.000203      0.000024      0.000084
      3.21923      3.71738      1.97143         0.001256      0.000129      0.001642
      3.21922      3.71741      7.21628         0.001288     -0.000783      0.001567
      3.21921      3.71743     12.46113         0.001443     -0.001339      0.000999
      4.82893      6.50543      1.97110         0.000792     -0.001078      0.000383
      4.82889      6.50543      7.21591         0.001357     -0.000982      0.001273
      4.82887      6.50544     12.46077         0.001656     -0.001627      0.000278
      6.43855      9.29345      1.97149         0.001374     -0.000646      0.000366
      6.43855      9.29345      7.21631         0.000916     -0.000781      0.000635
      6.43854      9.29339     12.46111         0.001074      0.000227      0.001481
      8.04831     12.08144      1.97127        -0.000292      0.000103      0.000394
      8.04829     12.08137      7.21609        -0.000008      0.001512      0.000579
      8.04828     12.08141     12.46096         0.000046      0.000458      0.000278
      3.21919     -1.85857      1.97144        -0.000897     -0.000160      0.001419
      3.21913     -1.85862      7.21632         0.000625      0.000721      0.000704
      3.21919     -1.85860     12.46113        -0.001271      0.000441      0.001144
      4.82896      0.92927      1.97146         0.000348      0.000425      0.001144
      4.82894      0.92924      7.21629         0.000663      0.000990      0.001257
      4.82898      0.92919     12.46118        -0.000603      0.002312     -0.000005
      6.43855      3.71731      1.97111         0.001229      0.000314      0.001549
      6.43858      3.71729      7.21594         0.000323      0.000508      0.002072
      6.43857      3.71732     12.46083         0.000313     -0.000184      0.000716
      8.04831      6.50543      1.97111        -0.000141     -0.000118      0.001754
      8.04829      6.50544      7.21598        -0.000053     -0.001085      0.000676
      8.04831      6.50543     12.46081        -0.000770     -0.000616      0.001153
      9.65808      9.29340      1.97143        -0.001796      0.000001      0.001784
      9.65803      9.29342      7.21632        -0.000956     -0.000416      0.000384
      9.65802      9.29340     12.46115        -0.000837     -0.000058      0.000701
      4.82890     -4.64670      1.97127         0.000772     -0.000112      0.000314
      4.82886     -4.64676      7.21612         0.001738      0.001182     -0.000234
      4.82886     -4.64668     12.46094         0.001420     -0.000862     -0.000106
      6.43860     -1.85862      1.97127         0.000354     -0.000157     -0.000018
      6.43863     -1.85860      7.21608        -0.000163     -0.000829      0.000543
      6.43859     -1.85857     12.46094         0.000782     -0.001449      0.000112
      8.04829      0.92924      1.97108        -0.000081      0.001509      0.000705
      8.04828      0.92927      7.21590        -0.000030      0.000725      0.000811
      8.04830      0.92920     12.46075        -0.000372      0.002254      0.000505
      9.65806      3.71735      1.97113        -0.001299     -0.000472      0.001727
      9.65802      3.71731      7.21601        -0.000657     -0.000132      0.000192
      9.65804      3.71734     12.46081        -0.000912     -0.000665      0.000971
     11.26765      6.50539      1.97110        -0.000194     -0.000317      0.000876
     11.26768      6.50537      7.21594        -0.001098     -0.000170      0.000044
     11.26765      6.50538     12.46080        -0.000155     -0.000360     -0.000157
      6.43858     -7.43476      1.97124         0.000326      0.000736      0.000825
      6.43854     -7.43479      7.21609         0.001378      0.001527      0.000078
      6.43859     -7.43479     12.46096        -0.000020      0.001136     -0.000386
      8.04832     -4.64668      1.97105        -0.000835     -0.000278      0.001636
      8.04832     -4.64668      7.21594        -0.000758     -0.000454      0.000539
      8.04831     -4.64670     12.46081        -0.000603      0.000021     -0.000756
      9.65801     -1.85859      1.97125        -0.001026     -0.000750      0.000399
      9.65801     -1.85860      7.21609        -0.001368     -0.000683      0.000170
      9.65795     -1.85862     12.46096         0.000014     -0.000619     -0.000530
     11.26759      0.92923      1.97149         0.000598      0.001471      0.000373
     11.26760      0.92925      7.21631         0.000098      0.000854      0.000664
     11.26759      0.92923     12.46112         0.000202      0.001123      0.001321
     12.87735      3.71740      1.97145        -0.000467     -0.000545      0.001411
     12.87736      3.71741      7.21626        -0.000988     -0.001141      0.001754
     12.87735      3.71737     12.46114        -0.000836     -0.000011      0.000730
      8.04832    -10.22292      1.97143        -0.000276      0.000031      0.001528
      8.04831    -10.22287      7.21627        -0.000326     -0.000769      0.001611
      8.04828    -10.22291     12.46114         0.000190     -0.000153      0.001004
      9.65802     -7.43476      1.97126        -0.000886      0.000484      0.000362
      9.65803     -7.43481      7.21612        -0.000936      0.001818     -0.000256
      9.65801     -7.43479     12.46091        -0.000622      0.001167      0.000454
     11.26772     -4.64670      1.97126        -0.001050     -0.000087      0.000385
     11.26770     -4.64670      7.21609        -0.001012     -0.000309      0.000627
     11.26769     -4.64673     12.46092        -0.000783      0.000384      0.000308
     12.87739     -1.85857      1.97150         0.001046      0.000082      0.000223
     12.87741     -1.85860      7.21627         0.000620      0.000700      0.001800
     12.87740     -1.85858     12.46117         0.000595     -0.000352      0.000121
     14.48695      0.92934      1.97127         0.000381     -0.000545      0.000515
     14.48695      0.92933      7.21609         0.000287     -0.000447      0.000592
     14.48695      0.92932     12.46096         0.000141     -0.000236      0.000042
      1.60965     -0.92930      4.59370        -0.000644     -0.000075     -0.000058
      1.60962     -0.92931      9.83853        -0.000227     -0.000002      0.000399
      1.60963     -0.92932     15.08336        -0.000316      0.000080      0.000436
      3.21917      1.85859      4.59391        -0.000414      0.000084      0.000261
      3.21915      1.85858      9.83870         0.000007     -0.000119      0.001214
      3.21916      1.85857     15.08357        -0.000239      0.000614      0.000631
      4.82895      4.64672      4.59374         0.000138     -0.000153     -0.001144
      4.82886      4.64671      9.83853         0.001626     -0.000230     -0.000027
      4.82888      4.64670     15.08338         0.001551      0.000095     -0.000479
      6.43855      7.43480      4.59370         0.001588     -0.001233     -0.000375
      6.43859      7.43480      9.83851         0.000203     -0.001794      0.000317
      6.43854      7.43477     15.08338         0.001285     -0.001183     -0.000242
      8.04826     10.22289      4.59392         0.001082      0.000310     -0.000129
      8.04826     10.22286      9.83875         0.000419      0.001158      0.000486
      8.04833     10.22288     15.08355        -0.000847      0.000824      0.001266
      3.21925     -3.71742      4.59389         0.000240      0.001165      0.000463
      3.21923     -3.71740      9.83875         0.001089      0.000565      0.000553
      3.21924     -3.71743     15.08358         0.000769      0.001344      0.000514
      4.82896     -0.92924      4.59388         0.000286     -0.000984      0.001037
      4.82895     -0.92927      9.83877         0.000484     -0.000401     -0.000302
      4.82896     -0.92922     15.08355        -0.000005     -0.001430      0.001149
      6.43857      1.85862      4.59374         0.001287      0.000044     -0.001024
      6.43861      1.85858      9.83852         0.000248      0.001078      0.000180
      6.43859      1.85859     15.08335         0.000789      0.001314      0.000160
      8.04825      4.64665      4.59353         0.001349      0.000776     -0.000047
      8.04832      4.64671      9.83835        -0.000789     -0.000516      0.000281
      8.04831      4.64670     15.08317        -0.000963     -0.000273      0.001163
      9.65804      7.43481      4.59371        -0.001517     -0.001966     -0.000700
      9.65800      7.43480      9.83852        -0.000106     -0.001864      0.000230
      9.65802      7.43478     15.08333        -0.000727     -0.001305      0.000656
      4.82888     -6.50540      4.59355         0.001530      0.000231     -0.000549
      4.82891     -6.50544      9.83833         0.001065      0.001124      0.000743
      4.82892     -6.50538     15.08319         0.000382      0.000178      0.000507
      6.43858     -3.71729      4.59354         0.000017     -0.000845      0.001445
      6.43856     -3.71730      9.83839         0.000868     -0.000575      0.001101
      6.43859     -3.71732     15.08324        -0.000467      0.000018      0.000869
      8.04833     -0.92933      4.59348        -0.001057      0.000464      0.000955
      8.04832     -0.92926      9.83837        -0.000584     -0.000912     -0.000377
      8.04831     -0.92929     15.08319        -0.000261     -0.000562      0.000188
      9.65799      1.85856      4.59369        -0.001062      0.001394     -0.000013
      9.65800      1.85855      9.83850        -0.001235      0.001562      0.000459
      9.65797      1.85857     15.08335        -0.000325      0.001216      0.000237
     11.26774      4.64670      4.59368        -0.002128      0.000140     -0.000091
     11.26769      4.64670      9.83850        -0.000721     -0.000034      0.000532
     11.26771      4.64669     15.08337        -0.001102      0.000271     -0.000219
      6.43856     -9.29343      4.59393         0.000571      0.000678     -0.000102
      6.43857     -9.29341      9.83873         0.000560     -0.000173      0.000359
      6.43857     -9.29342     15.08357         0.000651      0.000311      0.000554
      8.04832     -6.50544      4.59355        -0.000628      0.000544      0.001253
      8.04832     -6.50545      9.83840        -0.000551      0.000717      0.000563
      8.04829     -6.50542     15.08322        -0.000397     -0.000005      0.001302
      9.65802     -3.71731      4.59357        -0.000420     -0.000519      0.000706
      9.65804     -3.71734      9.83839        -0.000913     -0.000035      0.001277
      9.65802     -3.71733     15.08325        -0.000442      0.000201      0.000650
     11.26761     -0.92927      4.59392         0.000023     -0.000125      0.000351
     11.26758     -0.92923      9.83869         0.000837     -0.001548      0.001377
     11.26759     -0.92928     15.08357         0.000737     -0.000034      0.000658
     12.87739      1.85860      4.59389         0.001013     -0.000268      0.000613
     12.87740      1.85855      9.83874         0.001032      0.000475      0.000371
     12.87744      1.85861     15.08354        -0.000114     -0.000681      0.001347
      8.04830    -12.08139      4.59368        -0.000195     -0.001000      0.000480
      8.04827    -12.08143      9.83853         0.000436     -0.000059      0.000224
      8.04831    -12.08140     15.08338        -0.000141     -0.000666      0.000196
      9.65803     -9.29342      4.59390        -0.000560      0.000375      0.000206
      9.65801     -9.29342      9.83875        -0.000128      0.000040      0.000223
      9.65806     -9.29341     15.08358        -0.001085      0.000016      0.000279
     11.26773     -6.50541      4.59354        -0.001996      0.000539     -0.000259
     11.26767     -6.50540      9.83838        -0.000471      0.000192     -0.000197
     11.26765     -6.50539     15.08322        -0.000178     -0.000208     -0.000315
     12.87736     -3.71739      4.59388        -0.000558      0.000499      0.000878
     12.87736     -3.71742      9.83872        -0.001100      0.001091      0.001010
     12.87733     -3.71738     15.08359        -0.000081      0.000245      0.000255
     14.48693     -0.92937      4.59367         0.001004      0.001420      0.000705
     14.48699     -0.92933      9.83855        -0.000363      0.000304     -0.000058
     14.48695     -0.92931     15.08336         0.000663     -0.000057      0.000612
 -----------------------------------------------------------------------------------
    total drift:                               -0.000847      0.000143      0.061697


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36780550 eV

  energy  without entropy=    -1823.36780550  energy(sigma->0) =    -1823.36780550
 
 d Force = 0.6202733E-06[ 0.430E-06, 0.811E-06]  d Energy = 0.2265997E-04-0.220E-04
 d Force = 0.2184395E-03[ 0.218E-03, 0.219E-03]  d Ewald  = 0.2184389E-03 0.546E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.2647: real time      1.2712


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.006918    0.002450
  FORCE total and by dimension    0.042437    0.006909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         236296030                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1823.367805  see above
  kinetic energy EKIN   =         0.000045
  kin. lattice  EKIN_LAT=         0.000000  (temperature    0.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1823.367760 eV

  maximum distance moved by ions :      0.17E-05


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.001
 mean temperature <T/S>/<1/S>  :     0.001

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.4383: real time      0.5139
    FEWALD:  cpu time      0.0066: real time      0.0067

 real space projection operators:
  total allocation   :     135672.89 KBytes
  max/ min on nodes  :       7004.11       4275.42

    ORTHCH:  cpu time      0.6279: real time      0.6331
    POTLOK:  cpu time      1.1964: real time      1.2027
    EDDIAG:  cpu time      0.6432: real time      0.6493
     LOOP+:  cpu time     42.1824: real time     42.5801
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.386   0.374   2.765
   75        1.005   1.386   0.374   2.765
   76        1.005   1.386   0.374   2.766
   77        1.005   1.386   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.450   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.450   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.450   0.000   3.690
  245        1.239   2.450   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.689
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.689
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.450   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000   0.000
  249       -0.000   0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.002  -0.000  -0.001
 

 total amount of memory used by VASP MPI-rank0    73227. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7632. kBytes
   fftplans  :       4204. kBytes
   grid      :      12203. kBytes
   one-center:        105. kBytes
   wavefun   :      19083. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    33766.312
                            User time (sec):    33604.049
                          System time (sec):      162.262
                         Elapsed time (sec):    34188.194
  
                   Maximum memory used (kb):      809720.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      8916840
                          Major page faults:           83
                 Voluntary context switches:       736170
